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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 19:20:43 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240499

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydroresveratrol 3-glucuronide

Description

Dihydroresveratrol 3-glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Dihydroresveratrol 3-glucuronide.

Structure

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


  Mrv1652310081921202D          

 34 36  0  0  1  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  1  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  1  0  0  0
 17 25  1  1  0  0  0
 26 19  2  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 20 28  1  6  0  0  0
 29 18  1  0  0  0  0
 29 20  1  0  0  0  0
 15 30  1  1  0  0  0
 16 31  1  6  0  0  0
 17 32  1  6  0  0  0
 18 33  1  1  0  0  0
 20 34  1  1  0  0  0
M  END

HMDB0240499
     RDKit          3D
Dihydroresveratrol 3-glucuronide
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.6081    1.0695    2.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695    0.9542    2.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748    0.6589    3.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    1.1511    0.8063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5528    0.9886    0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -0.1810    0.1094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7955   -0.3443    0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -0.3484   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.1924   -1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110   -0.2088   -2.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.0423   -4.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -0.3904   -2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -0.5543   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -0.7470   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    0.6116   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    0.5912    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    0.5080    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571    0.4847    2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371    0.5463    1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8272    0.5212    1.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186    0.6289   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    0.6520   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -0.5298   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -1.3651    0.5269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4342   -2.4984   -0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456   -1.1556   -0.1051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3413   -1.8643    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621    0.3135   -0.1767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4191    0.8443   -1.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252    1.3177    3.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137    2.2231    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -0.0494   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -0.0501   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.9020   -4.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.4053   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -1.3511   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -1.2842    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    1.1880   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    1.1591    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    0.4591    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6483    0.4196    3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2759    1.3944    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1521    0.6785   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928    0.7187   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -0.6609    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244   -1.5242    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568   -2.3109   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -1.5252   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587   -1.9762    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7617    0.4265    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427    0.1488   -2.1663 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  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 13 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
 22 16  1  0
  3 30  1  0
  4 31  1  6
  6 32  1  6
  9 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  1
 25 47  1  0
 26 48  1  6
 27 49  1  0
 28 50  1  1
 29 51  1  0
M  END


  Mrv1652310081921202D          

 34 36  0  0  1  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  1  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  1  0  0  0
 17 25  1  1  0  0  0
 26 19  2  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 20 28  1  6  0  0  0
 29 18  1  0  0  0  0
 29 20  1  0  0  0  0
 15 30  1  1  0  0  0
 16 31  1  6  0  0  0
 17 32  1  6  0  0  0
 18 33  1  1  0  0  0
 20 34  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240499

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=CC(CCC3=CC=C(O)C=C3)=CC(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-9,15-18,20-25H,1-2H2,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1

> <INCHI_KEY>
NXXGJRZWYCYPCB-HBWRTXEVSA-N

> <FORMULA>
C20H22O9

> <MOLECULAR_WEIGHT>
406.387

> <EXACT_MASS>
406.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.324848359297825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.6511189876666665

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.451536589083346

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1748750149404086

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826770583064

> <JCHEM_POLAR_SURFACE_AREA>
156.90999999999997

> <JCHEM_REFRACTIVITY>
98.35069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240499
     RDKit          3D
Dihydroresveratrol 3-glucuronide
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.6081    1.0695    2.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695    0.9542    2.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748    0.6589    3.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    1.1511    0.8063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5528    0.9886    0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -0.1810    0.1094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7955   -0.3443    0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -0.3484   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.1924   -1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110   -0.2088   -2.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.0423   -4.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -0.3904   -2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -0.5543   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -0.7470   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    0.6116   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    0.5912    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    0.5080    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571    0.4847    2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371    0.5463    1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8272    0.5212    1.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186    0.6289   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    0.6520   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -0.5298   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -1.3651    0.5269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4342   -2.4984   -0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456   -1.1556   -0.1051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3413   -1.8643    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621    0.3135   -0.1767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4191    0.8443   -1.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252    1.3177    3.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137    2.2231    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -0.0494   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -0.0501   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.9020   -4.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.4053   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -1.3511   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -1.2842    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    1.1880   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    1.1591    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    0.4591    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6483    0.4196    3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2759    1.3944    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1521    0.6785   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928    0.7187   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -0.6609    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244   -1.5242    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568   -2.3109   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -1.5252   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587   -1.9762    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7617    0.4265    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427    0.1488   -2.1663 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  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 13 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
 22 16  1  0
  3 30  1  0
  4 31  1  6
  6 32  1  6
  9 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  1
 25 47  1  0
 26 48  1  6
 27 49  1  0
 28 50  1  1
 29 51  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    2   10                                                       
CONECT    2    1   11                                                       
CONECT    3    5   10                                                       
CONECT    4    6   10                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7   11   13                                                       
CONECT    8   11   14                                                       
CONECT    9   13   14                                                       
CONECT   10    1    3    4                                                  
CONECT   11    2    7    8                                                  
CONECT   12    5    6   21                                                  
CONECT   13    7    9   22                                                  
CONECT   14    8    9   28                                                  
CONECT   15   16   17   23   30                                             
CONECT   16   15   18   24   31                                             
CONECT   17   15   20   25   32                                             
CONECT   18   16   19   29   33                                             
CONECT   19   18   26   27                                                  
CONECT   20   17   28   29   34                                             
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   19                                                            
CONECT   27   19                                                            
CONECT   28   14   20                                                       
CONECT   29   18   20                                                       
CONECT   30   15                                                            
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   20                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0240499
HETATM    1  O1  UNL     1      -6.608   1.070   2.420  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.370   0.954   2.202  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.475   0.659   3.207  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.910   1.151   0.806  1.00  0.00           C  
HETATM    5  O3  UNL     1      -3.553   0.989   0.752  1.00  0.00           O  
HETATM    6  C3  UNL     1      -3.131  -0.181   0.109  1.00  0.00           C  
HETATM    7  O4  UNL     1      -1.796  -0.344   0.364  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.805  -0.348  -0.574  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.965  -0.192  -1.925  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.111  -0.209  -2.830  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.168  -0.042  -4.164  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.366  -0.390  -2.314  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.603  -0.554  -0.964  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.994  -0.747  -0.477  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.567   0.612  -0.182  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.940   0.591   0.310  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.172   0.508   1.665  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.457   0.485   2.192  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.537   0.546   1.342  1.00  0.00           C  
HETATM   20  O6  UNL     1       8.827   0.521   1.899  1.00  0.00           O  
HETATM   21  C15 UNL     1       7.319   0.629  -0.000  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.027   0.652  -0.526  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.517  -0.530  -0.128  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.985  -1.365   0.527  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.434  -2.498  -0.056  1.00  0.00           O  
HETATM   26  C19 UNL     1      -5.346  -1.156  -0.105  1.00  0.00           C  
HETATM   27  O8  UNL     1      -6.341  -1.864   0.554  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.662   0.314  -0.177  1.00  0.00           C  
HETATM   29  O9  UNL     1      -5.419   0.844  -1.463  1.00  0.00           O  
HETATM   30  H1  UNL     1      -3.825   1.318   3.616  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.114   2.223   0.513  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.322  -0.049  -0.967  1.00  0.00           H  
HETATM   33  H4  UNL     1      -1.957  -0.050  -2.321  1.00  0.00           H  
HETATM   34  H5  UNL     1      -0.182   0.902  -4.570  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.204  -0.405  -2.999  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.600  -1.351  -1.147  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.900  -1.284   0.505  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.563   1.188  -1.153  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.899   1.159   0.491  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.339   0.459   2.342  1.00  0.00           H  
HETATM   41  H12 UNL     1       6.648   0.420   3.255  1.00  0.00           H  
HETATM   42  H13 UNL     1       9.276   1.394   2.151  1.00  0.00           H  
HETATM   43  H14 UNL     1       8.152   0.679  -0.691  1.00  0.00           H  
HETATM   44  H15 UNL     1       5.893   0.719  -1.605  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.718  -0.661   0.941  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.024  -1.524   1.602  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.557  -2.311  -0.472  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.318  -1.525  -1.172  1.00  0.00           H  
HETATM   49  H20 UNL     1      -6.059  -1.976   1.485  1.00  0.00           H  
HETATM   50  H21 UNL     1      -6.762   0.426   0.043  1.00  0.00           H  
HETATM   51  H22 UNL     1      -5.543   0.149  -2.166  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   12   12
CONECT   11   34
CONECT   12   13   35
CONECT   13   14   23   23
CONECT   14   15   36   37
CONECT   15   16   38   39
CONECT   16   17   17   22
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20   21
CONECT   20   42
CONECT   21   22   22   43
CONECT   22   44
CONECT   23   45
CONECT   24   25   26   46
CONECT   25   47
CONECT   26   27   28   48
CONECT   27   49
CONECT   28   29   50
CONECT   29   51
END

HMDB0240499
     RDKit          3D
Dihydroresveratrol 3-glucuronide
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.6081    1.0695    2.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695    0.9542    2.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748    0.6589    3.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    1.1511    0.8063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5528    0.9886    0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -0.1810    0.1094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7955   -0.3443    0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -0.3484   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.1924   -1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110   -0.2088   -2.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.0423   -4.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -0.3904   -2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -0.5543   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -0.7470   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    0.6116   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    0.5912    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    0.5080    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571    0.4847    2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371    0.5463    1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8272    0.5212    1.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186    0.6289   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    0.6520   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -0.5298   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -1.3651    0.5269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4342   -2.4984   -0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456   -1.1556   -0.1051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3413   -1.8643    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621    0.3135   -0.1767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4191    0.8443   -1.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252    1.3177    3.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137    2.2231    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -0.0494   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -0.0501   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.9020   -4.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.4053   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -1.3511   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -1.2842    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    1.1880   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    1.1591    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    0.4591    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6483    0.4196    3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2759    1.3944    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1521    0.6785   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928    0.7187   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -0.6609    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244   -1.5242    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568   -2.3109   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -1.5252   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587   -1.9762    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7617    0.4265    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427    0.1488   -2.1663 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  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 13 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
 22 16  1  0
  3 30  1  0
  4 31  1  6
  6 32  1  6
  9 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  1
 25 47  1  0
 26 48  1  6
 27 49  1  0
 28 50  1  1
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dihydroresveratrol-3-O-b-D-glucuronide	HMDB
Dihydroresveratrol-3-O-β-D-glucuronide	HMDB

Chemical Formula

C₂₀H₂₂O₉

Average Molecular Weight

406.387

Monoisotopic Molecular Weight

406.126382288

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=CC(CCC3=CC=C(O)C=C3)=CC(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C20H22O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-9,15-18,20-25H,1-2H2,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1

InChI Key

NXXGJRZWYCYPCB-HBWRTXEVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
3-phenylpropanoic-acid
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Oxane
Pyran
Dicarboxylic acid or derivatives
Benzenoid
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Secondary alcohol
Ether
Acetal
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Red wine (HMDB: HMDB0240499)

Fruit

Grapes (HMDB: HMDB0240499)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.35	ALOGPS
logP	1.65	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.17	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	6	ChemAxon
Refractivity	98.35 m³·mol⁻¹	ChemAxon
Polarizability	40.32 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.154	30932474
DeepCCS	[M-H]-	184.093	30932474
DeepCCS	[M-2H]-	217.733	30932474
DeepCCS	[M+Na]+	193.234	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroresveratrol 3-glucuronide	[H][C@@]1(OC2=CC(CCC3=CC=C(O)C=C3)=CC(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	5620.0	Standard polar	33892256
Dihydroresveratrol 3-glucuronide	[H][C@@]1(OC2=CC(CCC3=CC=C(O)C=C3)=CC(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3789.0	Standard non polar	33892256
Dihydroresveratrol 3-glucuronide	[H][C@@]1(OC2=CC(CCC3=CC=C(O)C=C3)=CC(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3840.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroresveratrol 3-glucuronide,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCC2=CC(O)=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1	3591.3	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CCC2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1	3609.6	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3621.4	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O)[C@H]1O	3649.8	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)O[C@H](C(=O)O)[C@H]1O	3636.2	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,1TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3646.3	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=CC(O[Si](C)(C)C)=C2)C=C1	3542.5	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3579.7	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3571.0	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3591.0	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3614.6	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3610.6	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@@H]1O[Si](C)(C)C	3602.6	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O[Si](C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3527.5	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC2=CC(O)=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C2)C=C1	3523.7	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCC2=CC(O)=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C2)C=C1	3506.2	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CCC2=CC(O)=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C2)C=C1	3526.4	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3546.8	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC1=CC(CCC2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	3548.9	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC1=CC(CCC2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3524.8	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1=CC(CCC2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3548.2	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3495.9	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CCC2=CC(O)=CC(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)=C2)C=C1	3482.3	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3503.0	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3466.7	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3508.9	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC1=CC(CCC2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3490.4	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC1=CC(CCC2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3497.9	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #16	C[Si](C)(C)OC1=CC(CCC2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3485.0	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3529.2	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3551.9	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3531.0	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=CC(O[Si](C)(C)C)=C2)C=C1	3501.1	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #20	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3555.6	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=CC(O[Si](C)(C)C)=C2)C=C1	3491.2	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	3505.9	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O[Si](C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3503.9	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O[Si](C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3463.4	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O[Si](C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3501.1	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CCC2=CC(O)=CC(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)=C2)C=C1	3486.7	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CCC2=CC(O)=CC(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)=C2)C=C1	3489.4	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3490.8	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CCC2=CC(O)=CC(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)=C2)C=C1	3484.8	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3465.3	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3485.2	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3467.9	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TMS,isomer #14	C[Si](C)(C)OC1=CC(CCC2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3476.7	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3544.9	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3471.5	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3485.9	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCC2=CC(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)=CC(O[Si](C)(C)C)=C2)C=C1	3496.0	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CCC2=CC(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)=CC(O[Si](C)(C)C)=C2)C=C1	3492.2	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CCC2=CC(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)=CC(O[Si](C)(C)C)=C2)C=C1	3496.6	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O[Si](C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3465.0	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O[Si](C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3487.7	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O[Si](C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3462.8	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3492.0	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3503.7	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3486.1	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCC2=CC(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)=CC(O[Si](C)(C)C)=C2)C=C1	3512.6	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O[Si](C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3503.7	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3491.4	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3520.1	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC2=CC(O)=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1	3861.1	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1	3874.9	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3914.9	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O)[C@H]1O	3900.4	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)O[C@H](C(=O)O)[C@H]1O	3889.2	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3901.4	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4087.9	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4070.9	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4046.4	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4071.1	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4033.6	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4020.1	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4024.6	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4058.2	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC2=CC(O)=CC(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)=C2)C=C1	4029.7	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC2=CC(O)=CC(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)=C2)C=C1	4017.5	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC2=CC(O)=CC(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)=C2)C=C1	4043.0	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4054.1	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1	4038.8	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	4025.3	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4047.3	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4269.4	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC2=CC(O)=CC(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)=C2)C=C1	4187.1	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4226.9	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4202.3	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4228.1	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(O)C=C2)=CC(O[C@@H]2O[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]2O)=C1	4185.3	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4195.2	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4191.3	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4162.2	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4195.1	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4164.1	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC2=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4266.7	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4143.0	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC2=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4267.1	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC2=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4276.5	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4228.3	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4203.3	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4227.7	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC2=CC(O)=CC(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)=C2)C=C1	4182.0	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC2=CC(O)=CC(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)=C2)C=C1	4190.1	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4423.1	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC2=CC(O)=CC(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)=C2)C=C1	4355.2	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)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	4328.5	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)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	4365.4	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)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	4330.0	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(O)C=C2)=CC(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C1	4332.0	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O)C=C3)=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	4306.5	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4402.3	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4411.6	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC2=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4401.6	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC2=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4415.0	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC2=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4406.2	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4348.5	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4378.8	Semi standard non polar	33892256
Dihydroresveratrol 3-glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4345.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroresveratrol 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroresveratrol 3-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 - Dihydroresveratrol 3-glucuronide 10V, Positive-QTOF	splash10-053r-0193300000-c26febc2a9bbb83e237a	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 3-glucuronide 20V, Positive-QTOF	splash10-001i-0590000000-b1b81589235337481f49	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 3-glucuronide 40V, Positive-QTOF	splash10-0bu0-1930000000-39a0f05b0ccd8fa4cdeb	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 3-glucuronide 10V, Negative-QTOF	splash10-0a6r-2395800000-6ce752fad4eb2fd108ef	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 3-glucuronide 20V, Negative-QTOF	splash10-004i-1292000000-887063c8f0c61c7d01ca	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 3-glucuronide 40V, Negative-QTOF	splash10-004i-4590000000-e1ab475651d0fb50f498	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 3-glucuronide 10V, Negative-QTOF	splash10-056r-0191600000-38d6d1900ff7fc91c0ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 3-glucuronide 20V, Negative-QTOF	splash10-00b9-0970000000-ccb28bf72742df179498	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 3-glucuronide 40V, Negative-QTOF	splash10-05x0-2930000000-4abfc76a0f29f2534747	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 3-glucuronide 10V, Positive-QTOF	splash10-0a59-0261900000-f7924772ec9e996f6233	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 3-glucuronide 20V, Positive-QTOF	splash10-01x0-0961100000-f44e5c29a56b5e1369f8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 3-glucuronide 40V, Positive-QTOF	splash10-05ai-1940000000-dff797543ec980c86b49	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093689

KNApSAcK ID

Not Available

Chemspider ID

34448940

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86583350

PDB ID

Not Available

ChEBI ID

84039

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

Not Available

Showing metabocard for Dihydroresveratrol 3-glucuronide (HMDB0240499)

MOL for HMDB0240499 (Dihydroresveratrol 3-glucuronide)

3D MOL for HMDB0240499 (Dihydroresveratrol 3-glucuronide)

3D SDF for HMDB0240499 (Dihydroresveratrol 3-glucuronide)

3D-SDF for HMDB0240499 (Dihydroresveratrol 3-glucuronide)

PDB for HMDB0240499 (Dihydroresveratrol 3-glucuronide)

3D PDB for HMDB0240499 (Dihydroresveratrol 3-glucuronide)

SMILES for HMDB0240499 (Dihydroresveratrol 3-glucuronide)

INCHI for HMDB0240499 (Dihydroresveratrol 3-glucuronide)

Structure for HMDB0240499 (Dihydroresveratrol 3-glucuronide)

3D Structure for HMDB0240499 (Dihydroresveratrol 3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra