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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:13:13 UTC

Update Date

2021-09-26 23:14:42 UTC

HMDB ID

HMDB0258041

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. Based on a literature review very few articles have been published on (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,3s,4s,5r)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652310071917082D          

 33 36  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    6.4302   -1.2375    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
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 13  1  0  0  0  0
 31 18  1  0  0  0  0
 32 14  1  0  0  0  0
 32 21  1  0  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
M  END

HMDB0258041
     RDKit          3D
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chrome...
 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.1663   -1.2669    4.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -0.5022    4.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -0.7580    5.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    0.6508    3.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    0.8461    2.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -0.1198    1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.1669    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -0.5924    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012   -0.9579   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    0.3149   -2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464    0.4354   -3.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -0.6116   -3.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    1.6525   -3.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    2.7437   -3.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    3.8969   -4.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    2.6209   -2.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    1.3741   -1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    1.2452   -0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627    0.1969   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -0.6095   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957   -1.9589   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -2.6194   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969   -1.9271   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537   -2.6461   -1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -0.5497   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4793    0.2097   -1.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    0.0744   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626    0.0366    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090    1.3821    0.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115   -0.2239    1.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -1.5417    2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    0.6720    2.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    0.1704    3.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   -0.1512    6.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    1.5553    4.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -1.0862    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -1.6380    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -1.6473   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -1.4680   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -1.5294   -3.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.7555   -4.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    4.7975   -4.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    3.4331   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    0.6455    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -2.6242   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157   -3.7006   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868   -2.1562   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3559   -0.1449   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018    1.1608   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -0.6004   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    1.3979   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340    0.0124    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -1.7962    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    1.7035    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572    0.6104    3.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  6 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  4  1  0
 19  8  1  0
 27 20  1  0
 17 10  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END


  Mrv1652310071917082D          

 33 36  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    6.4302   -1.2375    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
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 13  1  0  0  0  0
 31 18  1  0  0  0  0
 32 14  1  0  0  0  0
 32 21  1  0  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258041

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C=C2)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O12/c22-8-4-11(24)9-6-14(32-21-17(28)15(26)16(27)19(33-21)20(29)30)18(31-13(9)5-8)7-1-2-10(23)12(25)3-7/h1-5,14-19,21-28H,6H2,(H,29,30)

> <INCHI_KEY>
KZOBTPYFLMPYPM-UHFFFAOYSA-N

> <FORMULA>
C21H22O12

> <MOLECULAR_WEIGHT>
466.395

> <EXACT_MASS>
466.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.7070832189557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.3445459076666665

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.003704770263687

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.959519548538261

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319808091838143

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
106.2804

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258041
     RDKit          3D
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chrome...
 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.1663   -1.2669    4.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -0.5022    4.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -0.7580    5.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    0.6508    3.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    0.8461    2.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -0.1198    1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.1669    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -0.5924    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012   -0.9579   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    0.3149   -2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464    0.4354   -3.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -0.6116   -3.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    1.6525   -3.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    2.7437   -3.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    3.8969   -4.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    2.6209   -2.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    1.3741   -1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    1.2452   -0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627    0.1969   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -0.6095   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957   -1.9589   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -2.6194   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969   -1.9271   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537   -2.6461   -1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -0.5497   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4793    0.2097   -1.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    0.0744   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626    0.0366    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090    1.3821    0.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115   -0.2239    1.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -1.5417    2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    0.6720    2.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    0.1704    3.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   -0.1512    6.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    1.5553    4.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -1.0862    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -1.6380    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -1.6473   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -1.4680   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -1.5294   -3.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.7555   -4.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    4.7975   -4.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    3.4331   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    0.6455    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -2.6242   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157   -3.7006   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868   -2.1562   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3559   -0.1449   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018    1.1608   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -0.6004   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    1.3979   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340    0.0124    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -1.7962    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    1.7035    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572    0.6104    3.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  6 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  4  1  0
 19  8  1  0
 27 20  1  0
 17 10  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END

HEADER    PROTEIN                                 07-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-19         0                                  
HETATM    1  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1   10                                                       
CONECT    3    7   12                                                       
CONECT    4    8   11                                                       
CONECT    5    8   13                                                       
CONECT    6    9   14                                                       
CONECT    7    1    3   18                                                  
CONECT    8    4    5   22                                                  
CONECT    9    6   11   13                                                  
CONECT   10    2   12   23                                                  
CONECT   11    4    9   24                                                  
CONECT   12    3   10   25                                                  
CONECT   13    5    9   31                                                  
CONECT   14    6   18   32                                                  
CONECT   15   16   17   26                                                  
CONECT   16   15   19   27                                                  
CONECT   17   15   21   28                                                  
CONECT   18    7   14   31                                                  
CONECT   19   16   20   33                                                  
CONECT   20   19   29   30                                                  
CONECT   21   17   32   33                                                  
CONECT   22    8                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   20                                                            
CONECT   30   20                                                            
CONECT   31   13   18                                                       
CONECT   32   14   21                                                       
CONECT   33   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0258041
HETATM    1  O1  UNL     1      -1.166  -1.267   4.411  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.148  -0.502   4.359  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.202  -0.758   5.246  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.315   0.651   3.457  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.278   0.846   2.565  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.316  -0.120   1.537  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.390  -0.167   0.704  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.578  -0.592   0.033  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.201  -0.958  -1.454  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.041   0.315  -2.164  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.046   0.435  -3.074  1.00  0.00           C  
HETATM   12  O5  UNL     1      -1.899  -0.612  -3.406  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.247   1.652  -3.703  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.432   2.744  -3.411  1.00  0.00           C  
HETATM   15  O6  UNL     1      -0.684   3.897  -4.061  1.00  0.00           O  
HETATM   16  C10 UNL     1       0.577   2.621  -2.499  1.00  0.00           C  
HETATM   17  C11 UNL     1       0.778   1.374  -1.859  1.00  0.00           C  
HETATM   18  O7  UNL     1       1.775   1.245  -0.954  1.00  0.00           O  
HETATM   19  C12 UNL     1       1.863   0.197  -0.022  1.00  0.00           C  
HETATM   20  C13 UNL     1       3.030  -0.609  -0.417  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.096  -1.959  -0.476  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.267  -2.619  -0.867  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.397  -1.927  -1.208  1.00  0.00           C  
HETATM   24  O8  UNL     1       6.554  -2.646  -1.599  1.00  0.00           O  
HETATM   25  C17 UNL     1       5.366  -0.550  -1.157  1.00  0.00           C  
HETATM   26  O9  UNL     1       6.479   0.210  -1.486  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.203   0.074  -0.769  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.663   0.037   0.785  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.709   1.382   0.416  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.812  -0.224   1.691  1.00  0.00           C  
HETATM   31  O11 UNL     1      -3.796  -1.542   2.105  1.00  0.00           O  
HETATM   32  C21 UNL     1      -3.687   0.672   2.897  1.00  0.00           C  
HETATM   33  O12 UNL     1      -4.573   0.170   3.849  1.00  0.00           O  
HETATM   34  H1  UNL     1      -3.386  -0.151   6.022  1.00  0.00           H  
HETATM   35  H2  UNL     1      -2.253   1.555   4.149  1.00  0.00           H  
HETATM   36  H3  UNL     1      -1.450  -1.086   2.141  1.00  0.00           H  
HETATM   37  H4  UNL     1       0.863  -1.638   0.395  1.00  0.00           H  
HETATM   38  H5  UNL     1      -0.655  -1.647  -1.453  1.00  0.00           H  
HETATM   39  H6  UNL     1       1.046  -1.468  -1.942  1.00  0.00           H  
HETATM   40  H7  UNL     1      -1.885  -1.529  -3.037  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.055   1.756  -4.441  1.00  0.00           H  
HETATM   42  H9  UNL     1      -0.283   4.798  -4.085  1.00  0.00           H  
HETATM   43  H10 UNL     1       1.243   3.433  -2.231  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.061   0.645   1.006  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.262  -2.624  -0.232  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.316  -3.701  -0.911  1.00  0.00           H  
HETATM   47  H14 UNL     1       7.387  -2.156  -1.858  1.00  0.00           H  
HETATM   48  H15 UNL     1       7.356  -0.145  -1.774  1.00  0.00           H  
HETATM   49  H16 UNL     1       4.202   1.161  -0.738  1.00  0.00           H  
HETATM   50  H17 UNL     1      -2.591  -0.600  -0.093  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.063   1.398  -0.530  1.00  0.00           H  
HETATM   52  H19 UNL     1      -4.734   0.012   1.110  1.00  0.00           H  
HETATM   53  H20 UNL     1      -4.641  -1.796   2.581  1.00  0.00           H  
HETATM   54  H21 UNL     1      -4.044   1.703   2.647  1.00  0.00           H  
HETATM   55  H22 UNL     1      -5.457   0.610   3.806  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   34
CONECT    4    5   32   35
CONECT    5    6
CONECT    6    7   28   36
CONECT    7    8
CONECT    8    9   19   37
CONECT    9   10   38   39
CONECT   10   11   11   17
CONECT   11   12   13
CONECT   12   40
CONECT   13   14   14   41
CONECT   14   15   16
CONECT   15   42
CONECT   16   17   17   43
CONECT   17   18
CONECT   18   19
CONECT   19   20   44
CONECT   20   21   21   27
CONECT   21   22   45
CONECT   22   23   23   46
CONECT   23   24   25
CONECT   24   47
CONECT   25   26   27   27
CONECT   26   48
CONECT   27   49
CONECT   28   29   30   50
CONECT   29   51
CONECT   30   31   32   52
CONECT   31   53
CONECT   32   33   54
CONECT   33   55
END

HMDB0258041
     RDKit          3D
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chrome...
 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.1663   -1.2669    4.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -0.5022    4.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -0.7580    5.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    0.6508    3.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    0.8461    2.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -0.1198    1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.1669    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -0.5924    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012   -0.9579   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    0.3149   -2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464    0.4354   -3.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -0.6116   -3.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    1.6525   -3.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    2.7437   -3.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    3.8969   -4.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    2.6209   -2.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    1.3741   -1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    1.2452   -0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627    0.1969   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -0.6095   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957   -1.9589   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -2.6194   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969   -1.9271   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537   -2.6461   -1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -0.5497   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4793    0.2097   -1.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    0.0744   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626    0.0366    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090    1.3821    0.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115   -0.2239    1.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -1.5417    2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    0.6720    2.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    0.1704    3.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   -0.1512    6.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    1.5553    4.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -1.0862    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -1.6380    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -1.6473   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -1.4680   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -1.5294   -3.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.7555   -4.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    4.7975   -4.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    3.4331   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    0.6455    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -2.6242   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157   -3.7006   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868   -2.1562   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3559   -0.1449   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018    1.1608   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -0.6004   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    1.3979   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340    0.0124    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -1.7962    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    1.7035    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572    0.6104    3.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  6 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  4  1  0
 19  8  1  0
 27 20  1  0
 17 10  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₂₁H₂₂O₁₂

Average Molecular Weight

466.395

Monoisotopic Molecular Weight

466.111126148

IUPAC Name

6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C=C2)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C21H22O12/c22-8-4-11(24)9-6-14(32-21-17(28)15(26)16(27)19(33-21)20(29)30)18(31-13(9)5-8)7-1-2-10(23)12(25)3-7/h1-5,14-19,21-28H,6H2,(H,29,30)

InChI Key

KZOBTPYFLMPYPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glucuronides

Alternative Parents

Substituents

Flavonoid-3-o-glucuronide
Flavonoid-3-o-glycoside
Catechin
Flavan-3-ol
3'-hydroxyflavonoid
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Chromane
Catechol
Phenol
Beta-hydroxy acid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Secondary alcohol
Polyol
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	0.91	ALOGPS
logP	0.34	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.28 m³·mol⁻¹	ChemAxon
Polarizability	43.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	198.682	30932474
DeepCCS	[M-H]-	196.324	30932474
DeepCCS	[M-2H]-	229.712	30932474
DeepCCS	[M+Na]+	204.917	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.58 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1104 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.98 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1123.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	177.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	85.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	147.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	349.5 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	325.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	735.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	619.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	288.1 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	1088.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	203.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	466.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	444.7 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	314.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C=C2)OC(C1O)C(O)=O	5851.2	Standard polar	33892256
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C=C2)OC(C1O)C(O)=O	4261.5	Standard non polar	33892256
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C=C2)OC(C1O)C(O)=O	4567.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4179.5	Semi standard non polar	33892256
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3852.4	Standard non polar	33892256
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5596.5	Standard polar	33892256
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #14	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4089.6	Semi standard non polar	33892256
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #14	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3820.0	Standard non polar	33892256
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #14	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5131.9	Standard polar	33892256
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4009.8	Semi standard non polar	33892256
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3839.4	Standard non polar	33892256
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5194.9	Standard polar	33892256
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #9	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3948.8	Semi standard non polar	33892256
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #9	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3805.4	Standard non polar	33892256
(2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #9	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4834.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-9106200000-a2ebff3d35a443cffbeb	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-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 - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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	Not Specified	Not Specified	Normal	31557052	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14056361

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19033003

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0258041)

MOL for HMDB0258041 ((2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0258041 ((2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0258041 ((2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0258041 ((2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0258041 ((2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0258041 ((2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0258041 ((2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0258041 ((2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0258041 ((2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0258041 ((2S,3S,4S,5R)-6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra