Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:42:37 UTC

Update Date

2022-03-07 02:57:12 UTC

HMDB ID

HMDB0041783

Secondary Accession Numbers

HMDB41783

Metabolite Identification

Common Name

trans-Resveratrol 4'-O-glucuronide

Description

trans-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 trans-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
   -3.5584   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018    0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    2.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -2.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    3.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    4.6162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0140    5.0287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7005    4.6162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7005    3.7912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0140    3.3787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4150    3.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    5.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    5.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    5.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    5.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    4.6162    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
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 14 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

HMDB0041783
     RDKit          3D
trans-Resveratrol 4'-O-glucuronide
 49 51  0  0  0  0  0  0  0  0999 V2000
   -7.0908    3.1819   -0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9563    2.7841    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518    3.5344    1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617    1.5292   -0.3498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1500    1.3216    0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    0.1840   -0.3965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2710    0.1083   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    0.0339   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -0.0598    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -0.1403    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -0.1333   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.2164   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -0.3059    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305   -0.3860    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792   -0.3724   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802   -0.4508   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2053   -0.4344   -1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2834   -0.5413    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6418   -0.5555    1.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3525   -0.6469    3.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2548   -0.4777    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -0.0420   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    0.0387   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449   -0.9711    0.2313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7681   -2.1942   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091   -0.9316   -0.4054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4959   -1.9726    0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452    0.4013   -0.1542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3680    0.5779   -1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    3.5424    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990    1.6452   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    0.2545   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -0.0670    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439   -0.2119    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -0.2024   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -0.3177    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -0.3044   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    0.4835   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684   -0.6025    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    0.1887    3.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959   -0.4922    2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -0.0369   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    0.1103   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763   -0.8398    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -2.3595   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5363   -1.0166   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011   -2.7496    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7748    0.4201    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6624   -0.3072   -1.4130 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
   -3.5584   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018    0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    2.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -2.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    3.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    4.6162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0140    5.0287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7005    4.6162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7005    3.7912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0140    3.3787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4150    3.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    5.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    5.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    5.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    5.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    4.6162    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
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 14 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>
HMDB0041783

> <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-OTPOQTMVSA-N

> <FORMULA>
C20H20O9

> <MOLECULAR_WEIGHT>
404.3674

> <EXACT_MASS>
404.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.90208296826491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041783
     RDKit          3D
trans-Resveratrol 4'-O-glucuronide
 49 51  0  0  0  0  0  0  0  0999 V2000
   -7.0908    3.1819   -0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9563    2.7841    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518    3.5344    1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617    1.5292   -0.3498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1500    1.3216    0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    0.1840   -0.3965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2710    0.1083   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    0.0339   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -0.0598    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -0.1403    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -0.1333   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.2164   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -0.3059    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305   -0.3860    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792   -0.3724   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802   -0.4508   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2053   -0.4344   -1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2834   -0.5413    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6418   -0.5555    1.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3525   -0.6469    3.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2548   -0.4777    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -0.0420   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    0.0387   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449   -0.9711    0.2313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7681   -2.1942   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091   -0.9316   -0.4054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4959   -1.9726    0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452    0.4013   -0.1542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3680    0.5779   -1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    3.5424    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990    1.6452   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    0.2545   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -0.0670    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439   -0.2119    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -0.2024   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -0.3177    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -0.3044   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    0.4835   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684   -0.6025    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    0.1887    3.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959   -0.4922    2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -0.0369   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    0.1103   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763   -0.8398    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -2.3595   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5363   -1.0166   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011   -2.7496    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7748    0.4201    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6624   -0.3072   -1.4130 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      -6.642  -2.163   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.976  -2.933   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.310  -2.163   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.310  -0.623   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.976   0.147   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.642  -0.623   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.309   0.147   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.309   1.687   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.975   2.457   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.641   4.767   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.975   3.997   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.641   1.687   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.308   2.457   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.308   3.997   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -10.643   0.147   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.026   4.767   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -7.976  -4.473   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.360   7.077   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.360   8.617   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.026   9.387   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.308   8.617   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.308   7.077   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.026   6.307   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.641   6.307   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.641   9.387   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.026  10.927   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.693   9.387   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.693  10.927   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.027   8.617   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   15                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   11   12                                                  
CONECT   10   11   14                                                       
CONECT   11    9   10                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   10   13   16                                                  
CONECT   15    4                                                            
CONECT   16   14   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    HMDB0041783
HETATM    1  O1  UNL     1      -7.091   3.182  -0.254  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.956   2.784   0.149  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.252   3.534   1.076  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.362   1.529  -0.350  1.00  0.00           C  
HETATM    5  O3  UNL     1      -4.150   1.322   0.231  1.00  0.00           O  
HETATM    6  C3  UNL     1      -3.536   0.184  -0.397  1.00  0.00           C  
HETATM    7  O4  UNL     1      -2.271   0.108  -0.327  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.992   0.034  -0.309  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.249  -0.060   0.886  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.115  -0.140   0.931  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.850  -0.133  -0.227  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.313  -0.216  -0.254  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.087  -0.306   0.797  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.530  -0.386   0.728  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.179  -0.372  -0.472  1.00  0.00           C  
HETATM   16  C12 UNL     1       7.580  -0.451  -0.523  1.00  0.00           C  
HETATM   17  O5  UNL     1       8.205  -0.434  -1.757  1.00  0.00           O  
HETATM   18  C13 UNL     1       8.283  -0.541   0.657  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.642  -0.556   1.864  1.00  0.00           C  
HETATM   20  O6  UNL     1       8.352  -0.647   3.056  1.00  0.00           O  
HETATM   21  C15 UNL     1       6.255  -0.478   1.909  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.152  -0.042  -1.427  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.205   0.039  -1.486  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.345  -0.971   0.231  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.768  -2.194  -0.084  1.00  0.00           O  
HETATM   26  C19 UNL     1      -5.709  -0.932  -0.405  1.00  0.00           C  
HETATM   27  O8  UNL     1      -6.496  -1.973   0.041  1.00  0.00           O  
HETATM   28  C20 UNL     1      -6.345   0.401  -0.154  1.00  0.00           C  
HETATM   29  O9  UNL     1      -7.368   0.578  -1.086  1.00  0.00           O  
HETATM   30  H1  UNL     1      -4.247   3.542   1.008  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.199   1.645  -1.451  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.992   0.254  -1.454  1.00  0.00           H  
HETATM   33  H4  UNL     1      -0.812  -0.067   1.814  1.00  0.00           H  
HETATM   34  H5  UNL     1       1.644  -0.212   1.892  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.797  -0.202  -1.231  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.573  -0.318   1.765  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.709  -0.304  -1.438  1.00  0.00           H  
HETATM   38  H9  UNL     1       8.465   0.484  -2.128  1.00  0.00           H  
HETATM   39  H10 UNL     1       9.368  -0.603   0.634  1.00  0.00           H  
HETATM   40  H11 UNL     1       8.665   0.189   3.533  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.796  -0.492   2.878  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.748  -0.037  -2.358  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.764   0.110  -2.407  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.376  -0.840   1.328  1.00  0.00           H  
HETATM   45  H16 UNL     1      -3.950  -2.359  -1.046  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.536  -1.017  -1.515  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.901  -2.750   0.237  1.00  0.00           H  
HETATM   48  H19 UNL     1      -6.775   0.420   0.875  1.00  0.00           H  
HETATM   49  H20 UNL     1      -7.662  -0.307  -1.413  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

HMDB0041783
     RDKit          3D
trans-Resveratrol 4'-O-glucuronide
 49 51  0  0  0  0  0  0  0  0999 V2000
   -7.0908    3.1819   -0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9563    2.7841    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518    3.5344    1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617    1.5292   -0.3498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1500    1.3216    0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    0.1840   -0.3965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2710    0.1083   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    0.0339   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -0.0598    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -0.1403    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -0.1333   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.2164   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -0.3059    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305   -0.3860    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792   -0.3724   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802   -0.4508   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2053   -0.4344   -1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2834   -0.5413    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6418   -0.5555    1.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3525   -0.6469    3.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2548   -0.4777    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -0.0420   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    0.0387   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449   -0.9711    0.2313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7681   -2.1942   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091   -0.9316   -0.4054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4959   -1.9726    0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452    0.4013   -0.1542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3680    0.5779   -1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    3.5424    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990    1.6452   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    0.2545   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -0.0670    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439   -0.2119    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -0.2024   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -0.3177    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -0.3044   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    0.4835   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684   -0.6025    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    0.1887    3.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959   -0.4922    2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -0.0369   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    0.1103   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763   -0.8398    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -2.3595   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5363   -1.0166   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011   -2.7496    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7748    0.4201    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6624   -0.3072   -1.4130 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-[(e)-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-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-{4-[(E)-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-OTPOQTMVSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Styrene
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
Oxacycle
Monocarboxylic acid or derivatives
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: HMDB0041783)
Kidney (HMDB: HMDB0041783)

Excreta

Biofluid or Excreta

Urine (PMID: 17170057)

Cellular substructure

Extracellular (HMDB: HMDB0041783)
Cytoplasm (HMDB: HMDB0041783)

Source

Endogenous

Endogenous (HMDB: HMDB0041783)

Plant

Plant (HMDB: HMDB0041783)

Exogenous

Food

Food (HMDB: HMDB0041783)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0041783)

Fruit

Grapes (HMDB: HMDB0041783)

Exogenous (HMDB: HMDB0041783)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0041783)

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	39.9 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]+	191.155	30932474
DeepCCS	[M-H]-	188.76	30932474
DeepCCS	[M-2H]-	222.037	30932474
DeepCCS	[M+Na]+	198.34	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.	11.12 minutes	32390414
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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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
trans-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

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 1006	17170057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 1006	18435437	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 1006	21261642	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

FDB029958

KNApSAcK ID

Not Available

Chemspider ID

4437759

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5273284

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

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 trans-Resveratrol 4'-O-glucuronide (HMDB0041783)

MOL for HMDB0041783 (trans-Resveratrol 4'-O-glucuronide)

3D MOL for HMDB0041783 (trans-Resveratrol 4'-O-glucuronide)

3D SDF for HMDB0041783 (trans-Resveratrol 4'-O-glucuronide)

3D-SDF for HMDB0041783 (trans-Resveratrol 4'-O-glucuronide)

PDB for HMDB0041783 (trans-Resveratrol 4'-O-glucuronide)

3D PDB for HMDB0041783 (trans-Resveratrol 4'-O-glucuronide)

SMILES for HMDB0041783 (trans-Resveratrol 4'-O-glucuronide)

INCHI for HMDB0041783 (trans-Resveratrol 4'-O-glucuronide)

Structure for HMDB0041783 (trans-Resveratrol 4'-O-glucuronide)

3D Structure for HMDB0041783 (trans-Resveratrol 4'-O-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized