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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-13 16:09:44 UTC

Update Date

2021-09-14 15:36:59 UTC

HMDB ID

HMDB0127744

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid, also known as 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide, belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review very few articles have been published on 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

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


  Mrv1652308201919202D          

 28 29  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  2  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 27 17  1  0  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
M  END

HMDB0127744
     RDKit          3D
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-car...
 50 51  0  0  0  0  0  0  0  0999 V2000
    5.3076   -0.5796   -4.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   -1.1385   -3.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0074   -1.5190   -3.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -1.3910   -2.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.0672   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -0.3204   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722   -1.2120    0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    0.9559    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    0.6451    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.4592    2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    0.1682    3.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    0.0522    3.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -0.2400    4.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    0.2392    1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    0.1076    1.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724    0.2332    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126    1.2684    0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    1.2079   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    2.4927   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    2.5854   -1.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    3.6117   -0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    0.2336   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6381   -0.2594   -1.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216   -0.9058    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   -2.1267    0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283   -1.0566    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -1.4832   -0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.5296    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6805   -1.0936   -2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681   -2.1475   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -1.8232   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    0.6242   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    0.3697   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -0.7999   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113   -1.0884    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    1.4866    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    1.6376   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.5534    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    0.0237    4.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -0.3202    4.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    0.4687   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185    0.7713   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    4.0622   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    0.7393    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654    0.4304   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442   -0.7854    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649   -2.0591    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575   -1.8191    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -2.3955   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    0.6738   -0.1008 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  2  0
 28  9  1  0
 26 16  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 16 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
M  END


  Mrv1652308201919202D          

 28 29  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  2  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 27 17  1  0  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0127744

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCC(O)=O)CC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O11/c18-8(2-4-11(20)21)5-7-1-3-9(19)10(6-7)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-19,22-24H,2,4-5H2,(H,20,21)(H,25,26)

> <INCHI_KEY>
BKJQCPDRWDNBIN-UHFFFAOYSA-N

> <FORMULA>
C17H22O11

> <MOLECULAR_WEIGHT>
402.352

> <EXACT_MASS>
402.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.01929805825466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.996942625333333

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8713414228916236

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0741002442177114

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7399295045161267

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
88.8117

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0127744
     RDKit          3D
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-car...
 50 51  0  0  0  0  0  0  0  0999 V2000
    5.3076   -0.5796   -4.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   -1.1385   -3.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0074   -1.5190   -3.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -1.3910   -2.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.0672   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -0.3204   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722   -1.2120    0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    0.9559    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    0.6451    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.4592    2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    0.1682    3.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    0.0522    3.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -0.2400    4.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    0.2392    1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    0.1076    1.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724    0.2332    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126    1.2684    0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    1.2079   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    2.4927   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    2.5854   -1.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    3.6117   -0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    0.2336   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6381   -0.2594   -1.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216   -0.9058    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   -2.1267    0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283   -1.0566    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -1.4832   -0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.5296    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6805   -1.0936   -2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681   -2.1475   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -1.8232   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    0.6242   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    0.3697   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -0.7999   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113   -1.0884    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    1.4866    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    1.6376   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.5534    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    0.0237    4.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -0.3202    4.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    0.4687   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185    0.7713   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    4.0622   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    0.7393    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654    0.4304   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442   -0.7854    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649   -2.0591    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575   -1.8191    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -2.3955   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    0.6738   -0.1008 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  2  0
 28  9  1  0
 26 16  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 16 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
M  END

HEADER    PROTEIN                                 20-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-AUG-19         0                                  
HETATM    1  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2   11                                                       
CONECT    5    7    8                                                       
CONECT    6    7   10                                                       
CONECT    7    1    5    6                                                  
CONECT    8    2    5   18                                                  
CONECT    9    3   10   19                                                  
CONECT   10    6    9   27                                                  
CONECT   11    4   20   21                                                  
CONECT   12   13   14   22                                                  
CONECT   13   12   15   23                                                  
CONECT   14   12   17   24                                                  
CONECT   15   13   16   28                                                  
CONECT   16   15   25   26                                                  
CONECT   17   14   27   28                                                  
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   11                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   16                                                            
CONECT   26   16                                                            
CONECT   27   10   17                                                       
CONECT   28   15   17                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0127744
HETATM    1  O1  UNL     1       5.308  -0.580  -4.481  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.696  -1.138  -3.443  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.007  -1.519  -3.312  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.744  -1.391  -2.353  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.480  -0.067  -1.662  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.504  -0.320  -0.543  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.972  -1.212   0.390  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.007   0.956   0.091  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.061   0.645   1.175  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.493   0.459   2.471  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.622   0.168   3.501  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.274   0.052   3.267  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.634  -0.240   4.281  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.178   0.239   1.953  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.542   0.108   1.793  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.272   0.233   0.626  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.213   1.268   0.678  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.961   1.208  -0.492  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.549   2.493  -0.865  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.250   2.585  -1.895  1.00  0.00           O  
HETATM   21  O8  UNL     1      -4.338   3.612  -0.088  1.00  0.00           O  
HETATM   22  C14 UNL     1      -5.095   0.234  -0.224  1.00  0.00           C  
HETATM   23  O9  UNL     1      -5.638  -0.259  -1.402  1.00  0.00           O  
HETATM   24  C15 UNL     1      -4.522  -0.906   0.552  1.00  0.00           C  
HETATM   25  O10 UNL     1      -5.084  -2.127   0.139  1.00  0.00           O  
HETATM   26  C16 UNL     1      -3.028  -1.057   0.365  1.00  0.00           C  
HETATM   27  O11 UNL     1      -2.840  -1.483  -0.966  1.00  0.00           O  
HETATM   28  C17 UNL     1       0.695   0.530   0.926  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.681  -1.094  -2.680  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.168  -2.147  -1.669  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.794  -1.823  -2.739  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.062   0.624  -2.416  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.404   0.370  -1.263  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.595  -0.800  -1.011  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.911  -1.088   0.650  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.876   1.487   0.561  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.605   1.638  -0.671  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.566   0.553   2.647  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.987   0.024   4.526  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.604  -0.320   4.095  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.624   0.469  -0.237  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.318   0.771  -1.301  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.416   4.062  -0.071  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.857   0.739   0.406  1.00  0.00           H  
HETATM   45  H17 UNL     1      -6.165   0.430  -1.905  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.744  -0.785   1.623  1.00  0.00           H  
HETATM   47  H19 UNL     1      -6.065  -2.059   0.051  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.658  -1.819   1.067  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.241  -2.396  -1.024  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.325   0.674  -0.101  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    8   34
CONECT    7   35
CONECT    8    9   36   37
CONECT    9   10   10   28
CONECT   10   11   38
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   13   40
CONECT   14   15   28   28
CONECT   15   16
CONECT   16   17   26   41
CONECT   17   18
CONECT   18   19   22   42
CONECT   19   20   20   21
CONECT   21   43
CONECT   22   23   24   44
CONECT   23   45
CONECT   24   25   26   46
CONECT   25   47
CONECT   26   27   48
CONECT   27   49
CONECT   28   50
END

HMDB0127744
     RDKit          3D
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-car...
 50 51  0  0  0  0  0  0  0  0999 V2000
    5.3076   -0.5796   -4.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   -1.1385   -3.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0074   -1.5190   -3.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -1.3910   -2.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.0672   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -0.3204   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722   -1.2120    0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    0.9559    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    0.6451    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.4592    2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    0.1682    3.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    0.0522    3.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -0.2400    4.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    0.2392    1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    0.1076    1.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724    0.2332    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126    1.2684    0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    1.2079   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    2.4927   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    2.5854   -1.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    3.6117   -0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    0.2336   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6381   -0.2594   -1.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216   -0.9058    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   -2.1267    0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283   -1.0566    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -1.4832   -0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.5296    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6805   -1.0936   -2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681   -2.1475   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -1.8232   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    0.6242   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    0.3697   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -0.7999   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113   -1.0884    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    1.4866    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    1.6376   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.5534    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    0.0237    4.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -0.3202    4.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    0.4687   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185    0.7713   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    4.0622   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    0.7393    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654    0.4304   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442   -0.7854    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649   -2.0591    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575   -1.8191    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -2.3955   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    0.6738   -0.1008 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  2  0
 28  9  1  0
 26 16  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 16 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-[5-(4-Carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide	HMDB
4-Hydroxy-5-(4-hydroxyphenyl)valeric acid-3-glucuronide	HMDB
6-[5-(4-Carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	HMDB

Chemical Formula

C₁₇H₂₂O₁₁

Average Molecular Weight

402.352

Monoisotopic Molecular Weight

402.116211528

IUPAC Name

6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(CCC(O)=O)CC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C17H22O11/c18-8(2-4-11(20)21)5-7-1-3-9(19)10(6-7)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-19,22-24H,2,4-5H2,(H,20,21)(H,25,26)

InChI Key

BKJQCPDRWDNBIN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Medium-chain hydroxy acid
Medium-chain fatty acid
Phenoxy compound
Phenol ether
Heterocyclic fatty acid
Beta-hydroxy acid
Phenol
Hydroxy fatty acid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Fatty acid
Monosaccharide
Benzenoid
Pyran
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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: HMDB0127744)

Exogenous

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0127744)

Tea

Tea products (HMDB: HMDB0127744)

Nut

Nuts (HMDB: HMDB0127744)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0127744)

Fruit

Berries (HMDB: HMDB0127744)

Pome

Apple (HMDB: HMDB0127744)

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	-0.45	ALOGPS
logP	-1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	88.81 m³·mol⁻¹	ChemAxon
Polarizability	38.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	192.7	31661259
DarkChem	[M-H]-	189.32	31661259
DeepCCS	[M+H]+	190.443	30932474
DeepCCS	[M-H]-	187.884	30932474
DeepCCS	[M-2H]-	222.376	30932474
DeepCCS	[M+Na]+	198.442	30932474
AllCCS	[M+H]+	190.8	32859911
AllCCS	[M+H-H2O]+	188.3	32859911
AllCCS	[M+NH4]+	193.0	32859911
AllCCS	[M+Na]+	193.7	32859911
AllCCS	[M-H]-	188.2	32859911
AllCCS	[M+Na-2H]-	188.6	32859911
AllCCS	[M+HCOO]-	189.1	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.	2.75 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4937 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.87 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	852.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	214.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	67.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	56.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	292.5 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	292.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	779.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	596.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	195.7 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	928.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	190.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	633.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	442.9 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	449.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC(CCC(O)=O)CC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1	5198.3	Standard polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC(CCC(O)=O)CC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1	3546.2	Standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC(CCC(O)=O)CC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1	3472.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3540.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3501.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O)C1O	3519.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)OC(C(=O)O)C1O	3516.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)OC(C(=O)O)C(O)C1O	3536.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O)C(O)C1O	3507.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O	3571.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1)O[Si](C)(C)C	3424.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1	3405.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #11	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1	3423.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C	3469.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3499.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	3484.7	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #15	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O)C1O[Si](C)(C)C	3479.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #16	C[Si](C)(C)OC1C(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C	3499.7	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	3483.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #18	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O	3448.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	3519.7	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O)C1O	3500.7	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O	3482.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #21	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O	3496.7	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C2O)C(O)C(O)C1O	3466.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1	3490.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1	3477.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1	3503.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3436.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C1	3390.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1	3409.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1)O[Si](C)(C)C	3331.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O	3414.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O	3347.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C	3393.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #13	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3416.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #14	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3435.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #15	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3436.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C1	3338.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1	3347.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1	3321.7	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1	3351.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C1)O[Si](C)(C)C	3299.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	3326.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #21	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	3289.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #22	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	3341.7	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #23	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3353.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #24	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3361.7	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #25	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3361.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #26	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3435.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #27	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3443.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #28	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3415.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #29	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3440.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C	3338.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3461.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #31	C[Si](C)(C)OC1C(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3490.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3464.7	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #33	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3438.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #34	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3387.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #35	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3455.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	3331.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3337.7	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O	3378.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3417.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	3386.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	3430.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C1)O[Si](C)(C)C	3253.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3294.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3359.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3289.7	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3332.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3354.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3377.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #16	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3363.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #17	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3335.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #18	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3344.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #19	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3310.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C	3286.7	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #20	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3380.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #21	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	3294.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #22	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	3257.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #23	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	3319.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #24	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3315.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #25	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3330.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #26	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3318.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #27	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3279.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #28	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3311.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #29	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3290.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	3274.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #30	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3337.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #31	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3416.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #32	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3381.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #33	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3406.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #34	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3440.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #35	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3405.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3293.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C	3247.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	3234.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3269.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	3298.7	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3312.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C	3247.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3284.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3330.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3341.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3310.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #14	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3359.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3314.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3284.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #17	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3323.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #18	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3298.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #19	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3327.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	3247.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #20	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3269.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #21	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3397.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3272.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	3292.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3305.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3286.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	3230.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3273.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3235.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)O[Si](C)(C)C	3261.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3295.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3270.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3269.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3226.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3315.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3286.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3812.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3801.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O)C1O	3778.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)OC(C(=O)O)C1O	3790.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)OC(C(=O)O)C(O)C1O	3807.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O)C(O)C1O	3782.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O	3827.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3922.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3916.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3911.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3923.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3920.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3920.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3908.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3935.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3923.7	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3910.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3947.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O)C1O	3947.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3937.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3960.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C(O)C1O	3923.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3920.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3920.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3936.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3960.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3896.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3899.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	4060.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4035.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4029.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4027.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4027.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4037.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4054.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	4049.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4049.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4081.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4058.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	3995.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4007.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4017.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4014.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4033.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4031.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4050.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4070.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4056.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4025.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4059.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	4018.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4081.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4050.7	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4081.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4049.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4056.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4083.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)O[Si](C)(C)C(C)(C)C	4042.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	4021.7	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4067.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4063.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4068.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4077.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	4146.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	4168.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4195.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4188.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4193.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4212.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4227.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4233.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4180.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4203.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4169.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	4177.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4197.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4182.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4179.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4179.6	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4211.7	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4215.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4218.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4169.1	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4201.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4174.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)O[Si](C)(C)C(C)(C)C	4212.5	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4178.3	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4257.8	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4216.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4213.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4243.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CC(O)CCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4238.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	4179.9	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1)O[Si](C)(C)C(C)(C)C	4130.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)O[Si](C)(C)C(C)(C)C	4137.4	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	4128.0	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)O[Si](C)(C)C(C)(C)C	4170.2	Semi standard non polar	33892256
6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	4170.5	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 - 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (4 TMS) - 70eV, Positive	splash10-004i-4020139000-eecc012aca738f804e5a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7s-5169000000-0924e246ffce598798c8	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TBDMS_4_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS ("6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,#16" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-05n0-0169100000-6dbdda1576b09a756e24	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0a6r-1793000000-3b334e384d90be65e9aa	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0adi-3930000000-e43ca74c2198e717f44a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0zir-2379600000-5e8946f3b6bda6a4b302	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-056r-2495000000-524bde8d44c60c40f22e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0a6r-9680000000-3eb3019e6404372b4345	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-000i-0039300000-ed52c44aa4f55aa7713d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-05n3-0629000000-637d9ade37e6cb314de6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0a73-2900000000-2040bed1177221989501	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0udr-0019600000-49d2d349180d7b65cf7d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-05g1-5779000000-016977adaf1bcce76334	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0umi-3922000000-99037333ed021dfc3a29	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

FDB086605

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

131834073

PDB ID

Not Available

ChEBI ID

169751

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 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0127744)

MOL for HMDB0127744 (6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0127744 (6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0127744 (6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0127744 (6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0127744 (6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0127744 (6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0127744 (6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0127744 (6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0127744 (6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0127744 (6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-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