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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-16 04:10:32 UTC

Update Date

2021-09-14 14:58:15 UTC

HMDB ID

HMDB0128507

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid

Description

3,4,5-trihydroxy-6-{4-[(e)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-{3-hydroxy-5-[(e)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652308211903092D          

 42 45  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
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 40 23  1  0  0  0  0
 40 26  1  0  0  0  0
 41  1  1  0  0  0  0
 42  2  1  0  0  0  0
M  END

HMDB0128507
     RDKit          3D
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl...
 70 73  0  0  0  0  0  0  0  0999 V2000
    6.2181    4.5149   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9072    0.3157   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    0.9444    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    0.5234    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 67  1  0
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 40 70  1  0
M  END


  Mrv1652308211903092D          

 42 45  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 10  1  0  0  0  0
 28 13  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 24  2  0  0  0  0
 36 24  1  0  0  0  0
 37 14  1  0  0  0  0
 37 26  1  0  0  0  0
 38 15  1  0  0  0  0
 38 25  1  0  0  0  0
 39 16  1  0  0  0  0
 39 25  1  0  0  0  0
 40 23  1  0  0  0  0
 40 26  1  0  0  0  0
 41  1  1  0  0  0  0
 42  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0128507

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\[H])C1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O14/c27-10-16-17(29)18(30)21(33)25(39-16)38-15-8-12(7-13(28)9-15)2-1-11-3-5-14(6-4-11)37-26-22(34)19(31)20(32)23(40-26)24(35)36/h1-9,16-23,25-34H,10H2,(H,35,36)/b2-1+

> <INCHI_KEY>
PHLZFRGLHZUWLW-OWOJBTEDSA-N

> <FORMULA>
C26H30O14

> <MOLECULAR_WEIGHT>
566.512

> <EXACT_MASS>
566.163555646

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
55.477676144825956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-0.8134707623333333

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.826612521342152

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.260183379154615

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789465902275316

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
131.61169999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0128507
     RDKit          3D
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl...
 70 73  0  0  0  0  0  0  0  0999 V2000
    6.2181    4.5149   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819    3.4264   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    3.2095   -1.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1870    2.4245   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9603    1.2650   -1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620    0.2479   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    0.7361   -0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    0.3157   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    0.9444    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    0.5234    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -0.5216   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -0.9122   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.8661   -1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -2.2802   -1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -3.3232   -2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -3.7477   -2.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -4.7876   -3.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498   -3.1167   -2.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -2.0885   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206   -1.4961   -0.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154   -0.4710    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1318    0.5695   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930    1.5114    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1844    2.3369    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252    3.2361    2.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0673    0.9842    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672    1.2561    3.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1997   -0.5231    1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6664   -1.0883    3.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8310   -1.0689    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -0.8279    2.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -1.6837   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -1.1381   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -0.7146   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686   -0.2071    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9540   -1.3711    0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    0.8765    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3733    0.7628    0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5711    2.2213    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    2.3208    1.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196    2.6942   -2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.9197   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2653   -0.6084   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624    1.7643    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    1.0390    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -0.3762   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -2.4067   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -3.8209   -3.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187   -5.1160   -3.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402   -3.4712   -2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401   -0.0309    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1143    2.2411    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    2.9316    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    1.6888    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5737    3.5008    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0527    1.4629    2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718    1.3037    4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8598   -0.7264    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5248   -1.5314    2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9098   -2.1918    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576   -1.5650    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -0.8700   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -1.9530   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837   -1.2269   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230   -0.4639    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4872   -1.7727   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    0.7283    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1016    0.5413   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2905    3.0205    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238    1.8456    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  2  0
 11 33  1  0
 33 34  2  0
  6 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  4  1  0
 34  8  1  0
 32 14  1  0
 30 21  1  0
  3 41  1  0
  4 42  1  0
  6 43  1  0
  9 44  1  0
 10 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
M  END

HEADER    PROTEIN                                 21-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-AUG-19         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   41  H   UNK     0       5.335   1.540   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.334   2.310   0.000  0.00  0.00           H+0
CONECT    1    2   11   41                                                  
CONECT    2    1   12   42                                                  
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   14                                                       
CONECT    6    4   14                                                       
CONECT    7   12   13                                                       
CONECT    8   12   15                                                       
CONECT    9   13   15                                                       
CONECT   10   16   27                                                       
CONECT   11    1    3    4                                                  
CONECT   12    2    7    8                                                  
CONECT   13    7    9   28                                                  
CONECT   14    5    6   37                                                  
CONECT   15    8    9   38                                                  
CONECT   16   10   17   39                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   21   30                                                  
CONECT   19   20   22   31                                                  
CONECT   20   19   23   32                                                  
CONECT   21   18   25   33                                                  
CONECT   22   19   26   34                                                  
CONECT   23   20   24   40                                                  
CONECT   24   23   35   36                                                  
CONECT   25   21   38   39                                                  
CONECT   26   22   37   40                                                  
CONECT   27   10                                                            
CONECT   28   13                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   24                                                            
CONECT   36   24                                                            
CONECT   37   14   26                                                       
CONECT   38   15   25                                                       
CONECT   39   16   25                                                       
CONECT   40   23   26                                                       
CONECT   41    1                                                            
CONECT   42    2                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0128507
HETATM    1  O1  UNL     1       6.218   4.515  -0.270  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.082   3.426  -0.885  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.957   3.209  -1.639  1.00  0.00           O  
HETATM    4  C2  UNL     1       7.187   2.425  -0.743  1.00  0.00           C  
HETATM    5  O3  UNL     1       6.960   1.265  -1.441  1.00  0.00           O  
HETATM    6  C3  UNL     1       6.362   0.248  -0.695  1.00  0.00           C  
HETATM    7  O4  UNL     1       5.197   0.736  -0.124  1.00  0.00           O  
HETATM    8  C4  UNL     1       3.907   0.316  -0.305  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.888   0.944   0.377  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.563   0.523   0.199  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.269  -0.522  -0.658  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.122  -0.912  -0.802  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.584  -1.866  -1.570  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.957  -2.280  -1.737  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.241  -3.323  -2.620  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.521  -3.748  -2.817  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.770  -4.788  -3.702  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.550  -3.117  -2.115  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.296  -2.088  -1.241  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.321  -1.496  -0.574  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.315  -0.471   0.357  1.00  0.00           C  
HETATM   22  O7  UNL     1      -6.132   0.570  -0.085  1.00  0.00           O  
HETATM   23  C16 UNL     1      -6.393   1.511   0.879  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.184   2.337   1.267  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.625   3.236   2.249  1.00  0.00           O  
HETATM   26  C18 UNL     1      -7.067   0.984   2.105  1.00  0.00           C  
HETATM   27  O9  UNL     1      -6.267   1.256   3.209  1.00  0.00           O  
HETATM   28  C19 UNL     1      -7.200  -0.523   1.968  1.00  0.00           C  
HETATM   29  O10 UNL     1      -7.666  -1.088   3.150  1.00  0.00           O  
HETATM   30  C20 UNL     1      -5.831  -1.069   1.671  1.00  0.00           C  
HETATM   31  O11 UNL     1      -4.939  -0.828   2.702  1.00  0.00           O  
HETATM   32  C21 UNL     1      -2.996  -1.684  -1.064  1.00  0.00           C  
HETATM   33  C22 UNL     1       2.283  -1.138  -1.328  1.00  0.00           C  
HETATM   34  C23 UNL     1       3.613  -0.715  -1.150  1.00  0.00           C  
HETATM   35  C24 UNL     1       7.269  -0.207   0.451  1.00  0.00           C  
HETATM   36  O12 UNL     1       7.954  -1.371   0.120  1.00  0.00           O  
HETATM   37  C25 UNL     1       8.203   0.876   0.884  1.00  0.00           C  
HETATM   38  O13 UNL     1       9.373   0.763   0.100  1.00  0.00           O  
HETATM   39  C26 UNL     1       7.571   2.221   0.689  1.00  0.00           C  
HETATM   40  O14 UNL     1       6.492   2.321   1.565  1.00  0.00           O  
HETATM   41  H1  UNL     1       4.920   2.694  -2.505  1.00  0.00           H  
HETATM   42  H2  UNL     1       8.074   2.920  -1.238  1.00  0.00           H  
HETATM   43  H3  UNL     1       6.265  -0.608  -1.363  1.00  0.00           H  
HETATM   44  H4  UNL     1       3.062   1.764   1.057  1.00  0.00           H  
HETATM   45  H5  UNL     1       0.788   1.039   0.749  1.00  0.00           H  
HETATM   46  H6  UNL     1      -0.897  -0.376  -0.223  1.00  0.00           H  
HETATM   47  H7  UNL     1       0.179  -2.407  -2.151  1.00  0.00           H  
HETATM   48  H8  UNL     1      -1.432  -3.821  -3.173  1.00  0.00           H  
HETATM   49  H9  UNL     1      -4.719  -5.116  -3.860  1.00  0.00           H  
HETATM   50  H10 UNL     1      -5.540  -3.471  -2.291  1.00  0.00           H  
HETATM   51  H11 UNL     1      -4.340  -0.031   0.580  1.00  0.00           H  
HETATM   52  H12 UNL     1      -7.114   2.241   0.394  1.00  0.00           H  
HETATM   53  H13 UNL     1      -4.782   2.932   0.425  1.00  0.00           H  
HETATM   54  H14 UNL     1      -4.428   1.689   1.740  1.00  0.00           H  
HETATM   55  H15 UNL     1      -6.574   3.501   2.118  1.00  0.00           H  
HETATM   56  H16 UNL     1      -8.053   1.463   2.259  1.00  0.00           H  
HETATM   57  H17 UNL     1      -6.772   1.304   4.059  1.00  0.00           H  
HETATM   58  H18 UNL     1      -7.860  -0.726   1.117  1.00  0.00           H  
HETATM   59  H19 UNL     1      -8.525  -1.531   2.964  1.00  0.00           H  
HETATM   60  H20 UNL     1      -5.910  -2.192   1.596  1.00  0.00           H  
HETATM   61  H21 UNL     1      -4.958  -1.565   3.354  1.00  0.00           H  
HETATM   62  H22 UNL     1      -2.791  -0.870  -0.371  1.00  0.00           H  
HETATM   63  H23 UNL     1       2.085  -1.953  -2.001  1.00  0.00           H  
HETATM   64  H24 UNL     1       4.384  -1.227  -1.697  1.00  0.00           H  
HETATM   65  H25 UNL     1       6.623  -0.464   1.336  1.00  0.00           H  
HETATM   66  H26 UNL     1       7.487  -1.773  -0.669  1.00  0.00           H  
HETATM   67  H27 UNL     1       8.439   0.728   1.955  1.00  0.00           H  
HETATM   68  H28 UNL     1       9.102   0.541  -0.830  1.00  0.00           H  
HETATM   69  H29 UNL     1       8.291   3.020   1.008  1.00  0.00           H  
HETATM   70  H30 UNL     1       6.624   1.846   2.405  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   41
CONECT    4    5   39   42
CONECT    5    6
CONECT    6    7   35   43
CONECT    7    8
CONECT    8    9    9   34
CONECT    9   10   44
CONECT   10   11   11   45
CONECT   11   12   33
CONECT   12   13   13   46
CONECT   13   14   47
CONECT   14   15   15   32
CONECT   15   16   48
CONECT   16   17   18   18
CONECT   17   49
CONECT   18   19   50
CONECT   19   20   32   32
CONECT   20   21
CONECT   21   22   30   51
CONECT   22   23
CONECT   23   24   26   52
CONECT   24   25   53   54
CONECT   25   55
CONECT   26   27   28   56
CONECT   27   57
CONECT   28   29   30   58
CONECT   29   59
CONECT   30   31   60
CONECT   31   61
CONECT   32   62
CONECT   33   34   34   63
CONECT   34   64
CONECT   35   36   37   65
CONECT   36   66
CONECT   37   38   39   67
CONECT   38   68
CONECT   39   40   69
CONECT   40   70
END

HMDB0128507
     RDKit          3D
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl...
 70 73  0  0  0  0  0  0  0  0999 V2000
    6.2181    4.5149   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819    3.4264   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    3.2095   -1.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1870    2.4245   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9603    1.2650   -1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620    0.2479   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    0.7361   -0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    0.3157   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    0.9444    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    0.5234    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -0.5216   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -0.9122   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.8661   -1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -2.2802   -1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -3.3232   -2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -3.7477   -2.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -4.7876   -3.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498   -3.1167   -2.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -2.0885   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206   -1.4961   -0.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154   -0.4710    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1318    0.5695   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930    1.5114    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1844    2.3369    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252    3.2361    2.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0673    0.9842    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672    1.2561    3.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1997   -0.5231    1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6664   -1.0883    3.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8310   -1.0689    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -0.8279    2.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -1.6837   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -1.1381   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -0.7146   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686   -0.2071    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9540   -1.3711    0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    0.8765    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3733    0.7628    0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5711    2.2213    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    2.3208    1.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196    2.6942   -2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.9197   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2653   -0.6084   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624    1.7643    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    1.0390    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -0.3762   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -2.4067   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -3.8209   -3.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187   -5.1160   -3.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402   -3.4712   -2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401   -0.0309    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1143    2.2411    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    2.9316    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    1.6888    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5737    3.5008    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0527    1.4629    2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718    1.3037    4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8598   -0.7264    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5248   -1.5314    2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9098   -2.1918    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576   -1.5650    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -0.8700   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -1.9530   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837   -1.2269   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230   -0.4639    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4872   -1.7727   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    0.7283    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1016    0.5413   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2905    3.0205    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238    1.8456    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  2  0
 11 33  1  0
 33 34  2  0
  6 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  4  1  0
 34  8  1  0
 32 14  1  0
 30 21  1  0
  3 41  1  0
  4 42  1  0
  6 43  1  0
  9 44  1  0
 10 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{4-[(e)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₆H₃₀O₁₄

Average Molecular Weight

566.512

Monoisotopic Molecular Weight

566.163555646

IUPAC Name

3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

InChI Identifier

InChI=1S/C26H30O14/c27-10-16-17(29)18(30)21(33)25(39-16)38-15-8-12(7-13(28)9-15)2-1-11-3-5-14(6-4-11)37-26-22(34)19(31)20(32)23(40-26)24(35)36/h1-9,16-23,25-34H,10H2,(H,35,36)/b2-1+

InChI Key

PHLZFRGLHZUWLW-OWOJBTEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Phenol ether
Styrene
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Pyran
Oxane
Benzenoid
Monosaccharide
Hydroxy acid
Secondary alcohol
Polyol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0128507)

Plant

Plant (HMDB: HMDB0128507)

Red wine (HMDB: HMDB0128507)

Fruit

Grapes (HMDB: HMDB0128507)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.04	ALOGPS
logP	-0.81	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	131.61 m³·mol⁻¹	ChemAxon
Polarizability	55.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	218.58	30932474
DeepCCS	[M-H]-	216.326	30932474
DeepCCS	[M-2H]-	249.564	30932474
DeepCCS	[M+Na]+	224.493	30932474
AllCCS	[M+H]+	226.0	32859911
AllCCS	[M+H-H2O]+	224.6	32859911
AllCCS	[M+NH4]+	227.2	32859911
AllCCS	[M+Na]+	227.5	32859911
AllCCS	[M-H]-	218.4	32859911
AllCCS	[M+Na-2H]-	220.4	32859911
AllCCS	[M+HCOO]-	222.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.97 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3378 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.06 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1491.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	216.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	102.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	93.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	365.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	401.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	680.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	735.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	396.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1140.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	258.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	434.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	316.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	163.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid	[H]\C(=C(\[H])C1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1	5820.8	Standard polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid	[H]\C(=C(\[H])C1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1	4964.9	Standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid	[H]\C(=C(\[H])C1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1	5255.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O)=C1	5206.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O)C(O)C1O	5176.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O)C1O	5181.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C1O	5176.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)OC(CO)C(O)C1O	5202.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TMS,isomer #6	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C1O	5180.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TMS,isomer #7	C[Si](C)(C)OC1C(O)C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)OC(C(=O)O)C1O	5195.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TMS,isomer #8	C[Si](C)(C)OC1C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)OC(C(=O)O)C(O)C1O	5206.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C(O)C1O	5144.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O	5088.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3)=C2)C(O)C(O)C1O	5104.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O)C(O)C1O	5116.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O)C(O)C1O	5144.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O	5147.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O	5120.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C	5126.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #16	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3)C=C2)C(O)C(O)C1O	5075.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #17	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3)=C2)C(O)C1O	5105.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #18	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O)C1O	5109.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O)C1O	5140.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O)=C1	5106.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O[Si](C)(C)C)C1O	5137.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O)C1O[Si](C)(C)C	5119.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #22	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)C=C2)C(O)C(O)C1O	5064.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #23	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)C=C2)C(O)C1O	5091.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #24	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3)=C2)C1O	5091.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #25	C[Si](C)(C)OC1C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)C=C2)OC(C(=O)O)C(O)C1O	5126.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #26	C[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)OC(CO)C(O)C1O[Si](C)(C)C	5148.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #27	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O	5101.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #28	C[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3)=C2)OC(CO)C(O)C1O	5126.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #29	C[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3)=C2)OC(CO)C(O)C1O	5130.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O)=C1	5123.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #30	C[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3)=C2)OC(CO)C(O)C1O	5163.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #31	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C	5096.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #32	C[Si](C)(C)OC1C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O	5142.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #33	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C1O[Si](C)(C)C	5133.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #34	C[Si](C)(C)OC1C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)OC(C(=O)O)C(O)C1O[Si](C)(C)C	5167.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #35	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O	5096.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #36	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O	5125.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O)=C1	5151.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O	5113.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	5114.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	5105.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	5138.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3)=C2)C(O)C(O)C1O	5085.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O	5010.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O	5034.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #11	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	5052.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #12	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	5032.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #13	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	5070.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O)=C1	5105.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O	5047.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #16	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	5058.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #17	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	5048.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #18	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	5076.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O	5084.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O	5003.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #20	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	5090.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #21	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	5073.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #22	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	5113.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	5095.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	5050.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	5057.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #26	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	5051.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #27	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	5076.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #28	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	5086.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3)=C2)C(O)C(O)C1O	5012.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O	4986.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O)C(O)C1O	5003.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O)C(O)C1O	5054.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O	5041.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O	4993.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C	5007.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O)C(O)C1O	5036.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #36	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O)C(O)C1O	5056.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #37	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O	5067.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #38	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O	5025.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #39	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C	5042.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O	5031.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #40	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)=C2)C(O)C(O)C1O	5085.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #41	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O	5074.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #42	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O	5035.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #43	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C	5048.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #44	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O	5107.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #45	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O	5072.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #46	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C	5086.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #47	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5079.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #48	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5091.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #49	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5052.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O	5067.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #50	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)C=C2)C(O)C(O)C1O	4987.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #51	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O	5020.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #52	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O	5052.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #53	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O	5000.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #54	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C	5016.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #55	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O)C1O	5040.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #56	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O)C1O	5060.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #57	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3)=C2)C(O[Si](C)(C)C)C1O	5050.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #58	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)C=C2)C(O)C1O	5025.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #59	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)=C2)C(O)C1O	5087.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O	5020.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #60	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O[Si](C)(C)C)C1O	5060.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #61	C[Si](C)(C)OC1C(O)C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)C=C2)OC(C(=O)O)C1O	5033.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #62	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O[Si](C)(C)C)C1O	5091.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #63	C[Si](C)(C)OC1C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)C=C2)OC(C(=O)O)C(O)C1O	5065.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #64	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5090.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #65	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O	5030.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #66	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O	5033.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #67	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O	4979.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #68	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C	4991.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #69	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)C=C2)C(O)C1O	5064.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C	5023.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #70	C[Si](C)(C)OC1C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)C=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O	5047.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #71	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3)=C2)C1O	5025.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #72	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)=C2)C1O	5073.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #73	C[Si](C)(C)OC1C(O)C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)C=C2)OC(C(=O)O)C1O	5072.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #74	C[Si](C)(C)OC1C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)C=C2)OC(C(=O)O)C(O)C1O	5104.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #75	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O	5080.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #76	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O	5028.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #77	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C	5041.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #78	C[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3)=C2)OC(CO)C(O)C1O	5059.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #79	C[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3)=C2)OC(CO)C(O)C1O	5080.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O)=C1	5060.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #80	C[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)=C2)OC(CO)C(O)C1O	5105.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #81	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5059.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #82	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5030.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #83	C[Si](C)(C)OC1C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5108.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #84	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5064.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,3TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O)=C1	5079.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4910.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O	4896.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #100	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4951.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #101	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4911.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #102	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)=C2)C(O)C1O	4972.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #103	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O[Si](C)(C)C)C1O	4951.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #104	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O)C1O[Si](C)(C)C	4930.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #105	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O[Si](C)(C)C)C1O	4971.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #106	C[Si](C)(C)OC1C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)C=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O	4949.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #107	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)C=C2)C(O)C1O	4953.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #108	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)=C2)C(O[Si](C)(C)C)C1O	4978.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #109	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)=C2)C(O)C1O[Si](C)(C)C	4955.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C	4918.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #110	C[Si](C)(C)OC1C(O)C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)C=C2)OC(C(=O)O)C1O	4954.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #111	C[Si](C)(C)OC1C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)C=C2)OC(C(=O)O)C(O)C1O	4987.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #112	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O	4960.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #113	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O	4894.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #114	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C	4920.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #115	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4911.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #116	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4924.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #117	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4885.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #118	C[Si](C)(C)OC1C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)C=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O	4973.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #119	C[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3)=C2)OC(CO)C(O)C1O[Si](C)(C)C	4952.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O	4905.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #120	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)=C2)C1O	4957.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #121	C[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)=C2)OC(CO)C(O)C1O[Si](C)(C)C	4981.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #122	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4963.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #123	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4976.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #124	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4934.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #125	C[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)=C2)OC(CO)C(O)C1O	4996.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #126	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4978.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O	4924.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O	4871.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C	4893.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #16	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O	4971.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #17	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O	4907.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #18	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C	4932.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #19	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4950.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4891.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4956.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #21	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4920.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #22	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O)=C1	5001.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4937.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #24	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	4951.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #25	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	4932.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #26	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	4964.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4954.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #28	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	4967.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #29	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	4952.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4949.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #30	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	4986.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	4970.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	4921.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	4944.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #34	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4932.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #35	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4955.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #36	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4959.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #37	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4972.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #38	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	4985.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #39	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	4966.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	4936.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #40	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	5003.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #41	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	4969.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #42	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	4925.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #43	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	4947.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #44	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4927.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #45	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4953.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #46	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4960.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #47	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	5011.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #48	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	4959.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #49	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	4982.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	4876.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #50	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4963.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #51	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4989.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #52	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4995.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #53	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4969.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #54	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4985.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #55	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4947.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #56	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4978.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #57	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O)C(O)C1O	4904.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #58	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O)C(O)C1O	4951.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #59	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O	4940.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	4906.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #60	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O	4881.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #61	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C	4910.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #62	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)=C2)C(O)C(O)C1O	4930.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #63	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O	4917.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #64	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O	4861.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #65	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C	4887.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #66	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O	4983.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #67	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O	4922.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #68	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C	4951.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #69	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4914.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O	4879.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #70	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4945.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #71	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4895.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #72	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)=C2)C(O)C(O)C1O	4966.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #73	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O	4962.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #74	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O	4917.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #75	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C	4937.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #76	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O	4987.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #77	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O	4938.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #78	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C	4957.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #79	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4952.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O	4904.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #80	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4966.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #81	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4937.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #82	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O	4993.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #83	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O	4948.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #84	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C	4964.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #85	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4951.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #86	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4968.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #87	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4936.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #88	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4989.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #89	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5006.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O	4950.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #90	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4970.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #91	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4991.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #92	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O	4908.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #93	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O	4932.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #94	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O	4868.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #95	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C	4894.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #96	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O	4960.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #97	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O	4898.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #98	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C	4921.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,4TMS,isomer #99	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4935.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O)=C1	5456.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O)C(O)C1O	5406.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O)C1O	5434.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C1O	5437.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)OC(CO)C(O)C1O	5453.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C1O	5432.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)OC(C(=O)O)C1O	5460.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)OC(C(=O)O)C(O)C1O	5467.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C(O)C1O	5412.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(O)C(O)C1O	5548.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3)=C2)C(O)C(O)C1O	5496.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3)=C2)C(O)C(O)C1O	5530.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3)=C2)C(O)C(O)C1O	5547.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5546.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5537.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5513.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3)C=C2)C(O)C(O)C1O	5511.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3)=C2)C(O)C1O	5517.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3)=C2)C(O)C1O	5543.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3)=C2)C(O)C1O	5566.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O)=C1	5547.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	5556.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5539.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)C=C2)C(O)C(O)C1O	5512.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)C=C2)C(O)C1O	5511.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3)=C2)C1O	5540.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)C=C2)OC(C(=O)O)C(O)C1O	5561.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	5571.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(O)C(O)C1O	5532.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3)=C2)OC(CO)C(O)C1O	5537.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3)=C2)OC(CO)C(O)C1O	5564.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O)=C1	5586.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3)=C2)OC(CO)C(O)C1O	5590.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5536.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	5574.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5562.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	5605.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5560.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(/C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5570.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O)=C1	5600.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(/C=C/C3=CC=C(OC4OC(C(=O)O)C(O)C(O)C4O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	5531.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	5552.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	5557.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C2)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	5572.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C/C3=CC=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3)=C2)C(O)C(O)C1O	5497.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-6600590000-5c556f97c039fc327b08	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS ("3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid 10V, Positive-QTOF	splash10-059e-0149150000-0f11c5f85f253c5beefa	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid 20V, Positive-QTOF	splash10-004i-0294000000-ad97d70ba5d6762c7b15	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid 40V, Positive-QTOF	splash10-004i-1492000000-ecc22991972bf2401227	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid 10V, Negative-QTOF	splash10-014s-0325390000-f7143357c67bc74975bb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0k9j-1249240000-f40fa205a16c348f6ec7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid 40V, Negative-QTOF	splash10-05r0-5296000000-2cad92e00cf072baa7b4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid 10V, Positive-QTOF	splash10-0a6r-0435950000-dd44787056e5312e3d90	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0571-0879720000-0e5621799ae42f2107a9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0929-6575900000-80eef4273347bc582c29	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0ufr-0174910000-576d41e7f85d71f65edc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0pdr-8188940000-67a28654dbc51404f2d6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid 40V, Negative-QTOF	splash10-004i-1191000000-218ddc43c685f3eaa98f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB087362

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834839

PDB ID

Not Available

ChEBI ID

190755

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.

Showing metabocard for 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid (HMDB0128507)

MOL for HMDB0128507 (3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid)

3D MOL for HMDB0128507 (3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid)

3D SDF for HMDB0128507 (3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid)

3D-SDF for HMDB0128507 (3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid)

PDB for HMDB0128507 (3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid)

3D PDB for HMDB0128507 (3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid)

SMILES for HMDB0128507 (3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid)

INCHI for HMDB0128507 (3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid)

Structure for HMDB0128507 (3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid)

3D Structure for HMDB0128507 (3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra