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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:37:53 UTC

Update Date

2022-03-07 02:57:10 UTC

HMDB ID

HMDB0041713

Secondary Accession Numbers

HMDB41713

Metabolite Identification

Common Name

cis-Resveratrol 4'-O-glucuronide

Description

cis-Resveratrol 4'-O-glucuronide belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Based on a literature review very few articles have been published on cis-Resveratrol 4'-O-glucuronide.

Structure

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


  Mrv0541 02271201282D          

 29 31  0  0  0  0            999 V2000
   -1.8998   -0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -0.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287   -0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    0.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    3.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -1.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    4.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    5.2889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0432    5.7014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7577    5.2889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7577    4.4639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0432    4.0514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4722    4.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    5.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    6.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    5.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    6.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    5.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 14 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
  2 17  1  0  0  0  0
 23 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  6  0  0  0
 21 25  1  1  0  0  0
 20 26  1  6  0  0  0
 19 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END

HMDB0041713
     RDKit          3D
cis-Resveratrol 4'-O-glucuronide
 49 51  0  0  0  0  0  0  0  0999 V2000
    5.9983   -0.7328   -3.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903   -1.1631   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970   -2.4918   -1.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -0.2891   -1.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6805   -0.9704   -0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -0.2245    0.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9251   -0.9492    1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -1.3223    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -0.9928    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -1.3821    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -2.0999    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358   -2.4734    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736   -1.8155    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -0.5509    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    0.4882    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    1.7013    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    2.7198    0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    1.8894   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8395    0.8612   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8725    1.0708   -1.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236   -0.3179   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -2.4271    2.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -2.0511    2.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    1.0005    0.7532 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1849    1.7777    1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.8291   -0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5077    2.9011    0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    0.9433   -0.8105 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7238    1.5643   -1.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626   -2.7863   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    0.1165   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    0.1080   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -0.4191   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -1.1364   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -3.4854    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5659   -2.3263    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265    0.4583    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246    3.4010    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678    2.8061   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7175    1.4738   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281   -1.1231   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -3.0083    3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -2.3190    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717    0.6150    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    2.3582    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    2.1772   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800    3.7617    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    0.6684   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    2.1670   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 11 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  4  1  0
 23  8  1  0
 21 14  1  0
  3 30  1  0
  4 31  1  6
  6 32  1  6
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  1
 25 45  1  0
 26 46  1  6
 27 47  1  0
 28 48  1  1
 29 49  1  0
M  END


  Mrv0541 02271201282D          

 29 31  0  0  0  0            999 V2000
   -1.8998   -0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -0.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287   -0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    0.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    3.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -1.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    4.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    5.2889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0432    5.7014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7577    5.2889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7577    4.4639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0432    4.0514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4722    4.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    5.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    6.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    5.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    6.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    5.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 14 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
  2 17  1  0  0  0  0
 23 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  6  0  0  0
 21 25  1  1  0  0  0
 20 26  1  6  0  0  0
 19 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041713

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1[C@H](OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-/t15-,16-,17+,18-,20+/m0/s1

> <INCHI_KEY>
CDEBVTGYVFHDMA-BMPGWQKJSA-N

> <FORMULA>
C20H20O9

> <MOLECULAR_WEIGHT>
404.3674

> <EXACT_MASS>
404.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.17367607836353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.4545973309999998

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.15697770036344

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2601843077403645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761383319

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
99.46729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041713
     RDKit          3D
cis-Resveratrol 4'-O-glucuronide
 49 51  0  0  0  0  0  0  0  0999 V2000
    5.9983   -0.7328   -3.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903   -1.1631   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970   -2.4918   -1.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -0.2891   -1.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6805   -0.9704   -0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -0.2245    0.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9251   -0.9492    1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -1.3223    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -0.9928    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -1.3821    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -2.0999    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358   -2.4734    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736   -1.8155    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -0.5509    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    0.4882    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    1.7013    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    2.7198    0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    1.8894   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8395    0.8612   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8725    1.0708   -1.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236   -0.3179   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -2.4271    2.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -2.0511    2.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    1.0005    0.7532 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1849    1.7777    1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.8291   -0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5077    2.9011    0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    0.9433   -0.8105 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7238    1.5643   -1.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626   -2.7863   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    0.1165   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    0.1080   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -0.4191   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -1.1364   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -3.4854    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5659   -2.3263    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265    0.4583    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246    3.4010    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678    2.8061   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7175    1.4738   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281   -1.1231   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -3.0083    3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -2.3190    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717    0.6150    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    2.3582    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    2.1772   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800    3.7617    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    0.6684   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    2.1670   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 11 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  4  1  0
 23  8  1  0
 21 14  1  0
  3 30  1  0
  4 31  1  6
  6 32  1  6
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  1
 25 45  1  0
 26 46  1  6
 27 47  1  0
 28 48  1  1
 29 49  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.546  -0.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.880  -1.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.214  -0.907   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.214   0.633   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.880   1.403   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.546   0.633   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.213   1.403   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.213   2.943   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.547   1.403   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.546   3.713   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.214   3.713   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.214   5.253   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.880   6.023   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.546   5.253   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.880   2.943   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.547   6.023   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.880  -3.217   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.214   8.333   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.214   9.873   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.547  10.643   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.881   9.873   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.881   8.333   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.547   7.563   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -10.215   7.563   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -10.215  10.643   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.547  12.183   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.880  10.643   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.880  12.183   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.546   9.873   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7   10                                                       
CONECT    9    4                                                            
CONECT   10    8   14   15                                                  
CONECT   11   12   15                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   10   11                                                       
CONECT   16   12   23                                                       
CONECT   17    2                                                            
CONECT   18   19   23                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   16   22   18                                                  
CONECT   24   22                                                            
CONECT   25   21                                                            
CONECT   26   20                                                            
CONECT   27   19   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0041713
HETATM    1  O1  UNL     1       5.998  -0.733  -3.014  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.290  -1.163  -2.078  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.397  -2.492  -1.704  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.354  -0.289  -1.374  1.00  0.00           C  
HETATM    5  O3  UNL     1       3.680  -0.970  -0.382  1.00  0.00           O  
HETATM    6  C3  UNL     1       2.562  -0.225   0.066  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.925  -0.949   1.057  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.594  -1.322   1.129  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.316  -0.993   0.152  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.661  -1.382   0.246  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.167  -2.100   1.289  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.536  -2.473   1.520  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.574  -1.815   1.199  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.693  -0.551   0.568  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.832   0.488   0.730  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.933   1.701   0.030  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.020   2.720   0.240  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.946   1.889  -0.875  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.840   0.861  -1.065  1.00  0.00           C  
HETATM   20  O6  UNL     1      -6.872   1.071  -1.995  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.724  -0.318  -0.372  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.212  -2.427   2.278  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.100  -2.051   2.191  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.186   1.001   0.753  1.00  0.00           C  
HETATM   25  O7  UNL     1       2.185   1.778   1.282  1.00  0.00           O  
HETATM   26  C19 UNL     1       3.964   1.829  -0.243  1.00  0.00           C  
HETATM   27  O8  UNL     1       4.508   2.901   0.462  1.00  0.00           O  
HETATM   28  C20 UNL     1       5.067   0.943  -0.810  1.00  0.00           C  
HETATM   29  O9  UNL     1       5.724   1.564  -1.859  1.00  0.00           O  
HETATM   30  H1  UNL     1       5.963  -2.786  -0.920  1.00  0.00           H  
HETATM   31  H2  UNL     1       3.571   0.116  -2.070  1.00  0.00           H  
HETATM   32  H3  UNL     1       1.961   0.108  -0.781  1.00  0.00           H  
HETATM   33  H4  UNL     1       0.016  -0.419  -0.708  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.307  -1.136  -0.594  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.696  -3.485   2.057  1.00  0.00           H  
HETATM   36  H7  UNL     1      -5.566  -2.326   1.460  1.00  0.00           H  
HETATM   37  H8  UNL     1      -3.027   0.458   1.472  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.225   3.401   0.960  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.068   2.806  -1.440  1.00  0.00           H  
HETATM   40  H11 UNL     1      -7.718   1.474  -1.610  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.428  -1.123  -0.524  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.597  -3.008   3.128  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.814  -2.319   2.971  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.872   0.615   1.510  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.807   2.358   0.560  1.00  0.00           H  
HETATM   46  H17 UNL     1       3.353   2.177  -1.079  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.180   3.762   0.103  1.00  0.00           H  
HETATM   48  H19 UNL     1       5.770   0.668  -0.007  1.00  0.00           H  
HETATM   49  H20 UNL     1       5.113   2.167  -2.367  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   30
CONECT    4    5   28   31
CONECT    5    6
CONECT    6    7   24   32
CONECT    7    8
CONECT    8    9    9   23
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   12   22
CONECT   12   13   13   35
CONECT   13   14   36
CONECT   14   15   15   21
CONECT   15   16   37
CONECT   16   17   18   18
CONECT   17   38
CONECT   18   19   39
CONECT   19   20   21   21
CONECT   20   40
CONECT   21   41
CONECT   22   23   23   42
CONECT   23   43
CONECT   24   25   26   44
CONECT   25   45
CONECT   26   27   28   46
CONECT   27   47
CONECT   28   29   48
CONECT   29   49
END

HMDB0041713
     RDKit          3D
cis-Resveratrol 4'-O-glucuronide
 49 51  0  0  0  0  0  0  0  0999 V2000
    5.9983   -0.7328   -3.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903   -1.1631   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970   -2.4918   -1.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -0.2891   -1.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6805   -0.9704   -0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -0.2245    0.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9251   -0.9492    1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -1.3223    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -0.9928    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -1.3821    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -2.0999    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358   -2.4734    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736   -1.8155    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -0.5509    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    0.4882    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    1.7013    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    2.7198    0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    1.8894   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8395    0.8612   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8725    1.0708   -1.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236   -0.3179   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -2.4271    2.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -2.0511    2.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    1.0005    0.7532 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1849    1.7777    1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.8291   -0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5077    2.9011    0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    0.9433   -0.8105 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7238    1.5643   -1.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626   -2.7863   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    0.1165   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    0.1080   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -0.4191   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -1.1364   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -3.4854    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5659   -2.3263    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265    0.4583    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246    3.4010    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678    2.8061   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7175    1.4738   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281   -1.1231   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -3.0083    3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -2.3190    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717    0.6150    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    2.3582    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    2.1772   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800    3.7617    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    0.6684   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    2.1670   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 11 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  4  1  0
 23  8  1  0
 21 14  1  0
  3 30  1  0
  4 31  1  6
  6 32  1  6
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  1
 25 45  1  0
 26 46  1  6
 27 47  1  0
 28 48  1  1
 29 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₂₀H₂₀O₉

Average Molecular Weight

404.3674

Monoisotopic Molecular Weight

404.110732238

IUPAC Name

(2S,3S,4S,5R,6S)-6-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O

InChI Identifier

InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-/t15-,16-,17+,18-,20+/m0/s1

InChI Key

CDEBVTGYVFHDMA-BMPGWQKJSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

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

Organ

Liver (HMDB: HMDB0041713)
Kidney (HMDB: HMDB0041713)

Excreta

Biofluid or Excreta

Urine (PMID: 17170057)

Cellular substructure

Extracellular (HMDB: HMDB0041713)
Cytoplasm (HMDB: HMDB0041713)

Source

Endogenous

Endogenous (HMDB: HMDB0041713)

Plant

Plant (HMDB: HMDB0041713)

Exogenous

Food

Food (HMDB: HMDB0041713)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0041713)

Fruit

Grapes (HMDB: HMDB0041713)

Exogenous (HMDB: HMDB0041713)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0041713)

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
Water Solubility	0.73 g/L	ALOGPS
logP	1.44	ALOGPS
logP	1.45	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.47 m³·mol⁻¹	ChemAxon
Polarizability	39.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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]+	192.9	30932474
DeepCCS	[M-H]-	190.417	30932474
DeepCCS	[M-2H]-	223.905	30932474
DeepCCS	[M+Na]+	200.217	30932474
AllCCS	[M+H]+	195.7	32859911
AllCCS	[M+H-H2O]+	193.0	32859911
AllCCS	[M+NH4]+	198.2	32859911
AllCCS	[M+Na]+	198.9	32859911
AllCCS	[M-H]-	191.3	32859911
AllCCS	[M+Na-2H]-	191.5	32859911
AllCCS	[M+HCOO]-	191.8	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. Predicted by Afia on May 17, 2022.	4.51 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8405 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.43 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	110.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1503.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	119.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	98.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	408.2 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	371.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	440.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	734.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	393.2 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	1175.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	251.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	261.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	359.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	224.3 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	113.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cis-Resveratrol 4'-O-glucuronide	O[C@H]1[C@H](OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	6210.3	Standard polar	33892256
cis-Resveratrol 4'-O-glucuronide	O[C@H]1[C@H](OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	3930.4	Standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide	O[C@H]1[C@H](OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	4121.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
cis-Resveratrol 4'-O-glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3881.9	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=C1	3839.1	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@H]1O	3883.1	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)O[C@H](C(=O)O)[C@H]1O	3863.9	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3864.9	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2)=C1	3798.3	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3852.6	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3825.4	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3838.9	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3858.4	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@@H]1O[Si](C)(C)C	3840.6	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=CC(O[Si](C)(C)C)=C1	3816.0	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3803.3	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C2)=C1	3798.6	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2)=C1	3779.7	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3845.0	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3775.2	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2)=CC(O[Si](C)(C)C)=C1	3760.1	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3721.7	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3765.8	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2)=C1	3751.1	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3784.7	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3754.4	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2)=C1	3756.6	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C2)=C1	3737.0	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3774.0	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3800.2	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3790.9	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3771.6	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C2)=CC(O[Si](C)(C)C)=C1	3775.6	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3744.0	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2)=CC(O[Si](C)(C)C)=C1	3746.5	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3717.6	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3743.4	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3736.9	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3709.7	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3729.5	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C2)=C1	3727.2	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3780.1	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3737.3	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3759.2	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3746.0	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3760.3	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3748.7	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3722.5	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3745.3	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3775.1	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4143.8	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=C1	4110.6	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@H]1O	4135.6	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)O[C@H](C(=O)O)[C@H]1O	4135.2	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4165.4	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4278.9	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4301.8	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4320.0	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4338.5	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4312.3	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4294.9	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4323.6	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4298.4	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C2)=C1	4267.6	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C2)=C1	4259.4	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4341.6	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4524.6	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4532.6	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4446.0	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4479.9	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C2)=C1	4433.7	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4471.5	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4464.6	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4440.8	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4425.3	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4451.9	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4483.7	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4451.0	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4533.2	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4521.2	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4699.8	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4678.6	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4587.6	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4688.8	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4677.1	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4583.7	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4617.2	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4595.4	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4596.8	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4693.8	Semi standard non polar	33892256
cis-Resveratrol 4'-O-glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4701.1	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 - cis-Resveratrol 4'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052u-9065000000-e3e909bbcd1a1fb16a91	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Resveratrol 4'-O-glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-004i-4704029000-ae5cb6887e73741d9959	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Resveratrol 4'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - cis-Resveratrol 4'-O-glucuronide 10V, Positive-QTOF	splash10-004r-0194200000-233e00460cb402d0ab36	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-O-glucuronide 20V, Positive-QTOF	splash10-004i-0490000000-0c8990602f842a2700fa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-O-glucuronide 40V, Positive-QTOF	splash10-0bvi-1950000000-9c88676b42d7a56fd7a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-O-glucuronide 10V, Negative-QTOF	splash10-0zi0-1296800000-a713847253cadae185e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-O-glucuronide 20V, Negative-QTOF	splash10-004i-1292000000-e029a6fb9586c39ec678	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-O-glucuronide 40V, Negative-QTOF	splash10-004i-3490000000-eb1b3973b17806468467	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-O-glucuronide 10V, Negative-QTOF	splash10-004i-0091400000-cc208cef356c68e020d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-O-glucuronide 20V, Negative-QTOF	splash10-004i-3391000000-bb35ccf60559171e32f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-O-glucuronide 40V, Negative-QTOF	splash10-057l-2930000000-0d0f5362055aeb0eacb3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-O-glucuronide 10V, Positive-QTOF	splash10-056r-0490300000-36d32b4f0cd6d4e99966	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-O-glucuronide 20V, Positive-QTOF	splash10-0550-0469100000-641ee8a76e33b1e77e7e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-O-glucuronide 40V, Positive-QTOF	splash10-0h91-4987000000-c0c347736b8730036539	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 997	17170057	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

FDB029879

KNApSAcK ID

Not Available

Chemspider ID

30777613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71752003

PDB ID

Not Available

ChEBI ID

175989

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for cis-Resveratrol 4'-O-glucuronide (HMDB0041713)

MOL for HMDB0041713 (cis-Resveratrol 4'-O-glucuronide)

3D MOL for HMDB0041713 (cis-Resveratrol 4'-O-glucuronide)

3D SDF for HMDB0041713 (cis-Resveratrol 4'-O-glucuronide)

3D-SDF for HMDB0041713 (cis-Resveratrol 4'-O-glucuronide)

PDB for HMDB0041713 (cis-Resveratrol 4'-O-glucuronide)

3D PDB for HMDB0041713 (cis-Resveratrol 4'-O-glucuronide)

SMILES for HMDB0041713 (cis-Resveratrol 4'-O-glucuronide)

INCHI for HMDB0041713 (cis-Resveratrol 4'-O-glucuronide)

Structure for HMDB0041713 (cis-Resveratrol 4'-O-glucuronide)

3D Structure for HMDB0041713 (cis-Resveratrol 4'-O-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra