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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 19:25:46 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240501

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydroresveratrol 4'-glucuronide

Description

Dihydroresveratrol 4'-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 Dihydroresveratrol 4'-glucuronide.

Structure

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


  Mrv1652310081921252D          

 34 36  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    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  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 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

HMDB0240501
     RDKit          3D
Dihydroresveratrol 4'-glucuronide
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.5159    3.6688    1.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126    2.9474    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2242    3.5210   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    1.4972    0.5181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9325    1.0912    1.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -0.0644    0.7326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2635   -0.5313    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -0.6417    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -1.1496    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.2868    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -0.9134    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -1.0558   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    0.2079   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517    0.0876   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    0.4749   -1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159    0.3599   -2.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    0.7521   -3.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951   -0.1379   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5427   -0.5305   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210   -1.0344    0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327   -0.4117    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875   -0.4059   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -0.2691   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102   -1.0964    0.6223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8435   -1.3701   -0.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7705   -0.7050    1.3286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7352   -0.9620    2.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2084    0.7020    1.0158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2762    0.7772    0.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3592    3.2032   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184    1.1611   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712    0.2512   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -1.4689    2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -1.6939    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -1.8940    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -1.2629   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    0.3540    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    1.0949   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    0.8665   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820    1.1220   -4.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9278   -0.2434   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684   -1.1197    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994   -0.7338    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -0.1151   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.1383   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -2.0805    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478   -2.0384   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841   -1.3771    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481   -0.2095    3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    1.1901    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0262    1.3347    0.5363 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  1  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
 12 36  1  0
 13 37  1  0
 13 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


  Mrv1652310081921252D          

 34 36  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    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  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 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>
HMDB0240501

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O9/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/h3-9,15-18,20-25H,1-2H2,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1

> <INCHI_KEY>
MATKIWLWARSJPU-HBWRTXEVSA-N

> <FORMULA>
C20H22O9

> <MOLECULAR_WEIGHT>
406.387

> <EXACT_MASS>
406.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.612852998360836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.6511189876666665

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.350412971706376

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.286166552150846

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761377052

> <JCHEM_POLAR_SURFACE_AREA>
156.90999999999997

> <JCHEM_REFRACTIVITY>
98.35069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.93e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240501
     RDKit          3D
Dihydroresveratrol 4'-glucuronide
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.5159    3.6688    1.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126    2.9474    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2242    3.5210   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    1.4972    0.5181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9325    1.0912    1.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -0.0644    0.7326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2635   -0.5313    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -0.6417    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -1.1496    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.2868    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -0.9134    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -1.0558   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    0.2079   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517    0.0876   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    0.4749   -1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159    0.3599   -2.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    0.7521   -3.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951   -0.1379   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5427   -0.5305   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210   -1.0344    0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327   -0.4117    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875   -0.4059   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -0.2691   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102   -1.0964    0.6223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8435   -1.3701   -0.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7705   -0.7050    1.3286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7352   -0.9620    2.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2084    0.7020    1.0158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2762    0.7772    0.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3592    3.2032   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184    1.1611   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712    0.2512   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -1.4689    2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -1.6939    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -1.8940    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -1.2629   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    0.3540    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    1.0949   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    0.8665   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820    1.1220   -4.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9278   -0.2434   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684   -1.1197    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994   -0.7338    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -0.1151   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.1383   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -2.0805    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478   -2.0384   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841   -1.3771    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481   -0.2095    3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    1.1901    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0262    1.3347    0.5363 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  1  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
 12 36  1  0
 13 37  1  0
 13 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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      -0.000  12.320   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.667   7.700   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   14                                                       
CONECT    6    4   14                                                       
CONECT    7   11   12                                                       
CONECT    8   11   13                                                       
CONECT    9   12   13                                                       
CONECT   10    1    3    4                                                  
CONECT   11    2    7    8                                                  
CONECT   12    7    9   21                                                  
CONECT   13    8    9   22                                                  
CONECT   14    5    6   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    HMDB0240501
HETATM    1  O1  UNL     1      -4.516   3.669   1.390  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.213   2.947   0.637  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.224   3.521  -0.118  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.999   1.497   0.518  1.00  0.00           C  
HETATM    5  O3  UNL     1      -3.932   1.091   1.355  1.00  0.00           O  
HETATM    6  C3  UNL     1      -3.411  -0.064   0.733  1.00  0.00           C  
HETATM    7  O4  UNL     1      -2.263  -0.531   1.341  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.995  -0.642   0.873  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.017  -1.150   1.702  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.302  -1.287   1.279  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.663  -0.913   0.007  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.064  -1.056  -0.453  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.842   0.208  -0.146  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.252   0.088  -0.598  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.617   0.475  -1.875  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.916   0.360  -2.279  1.00  0.00           C  
HETATM   17  O5  UNL     1       7.273   0.752  -3.565  1.00  0.00           O  
HETATM   18  C13 UNL     1       7.895  -0.138  -1.446  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.543  -0.531  -0.162  1.00  0.00           C  
HETATM   20  O6  UNL     1       8.521  -1.034   0.688  1.00  0.00           O  
HETATM   21  C15 UNL     1       6.233  -0.412   0.238  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.687  -0.406  -0.822  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.627  -0.269  -0.401  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.510  -1.096   0.622  1.00  0.00           C  
HETATM   25  O7  UNL     1      -4.843  -1.370  -0.710  1.00  0.00           O  
HETATM   26  C19 UNL     1      -5.771  -0.705   1.329  1.00  0.00           C  
HETATM   27  O8  UNL     1      -5.735  -0.962   2.700  1.00  0.00           O  
HETATM   28  C20 UNL     1      -6.208   0.702   1.016  1.00  0.00           C  
HETATM   29  O9  UNL     1      -7.276   0.777   0.157  1.00  0.00           O  
HETATM   30  H1  UNL     1      -6.359   3.203  -1.062  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.818   1.161  -0.524  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.171   0.251  -0.303  1.00  0.00           H  
HETATM   33  H4  UNL     1      -0.212  -1.469   2.720  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.057  -1.694   1.961  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.527  -1.894   0.102  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.063  -1.263  -1.526  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.866   0.354   0.954  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.393   1.095  -0.605  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.840   0.867  -2.527  1.00  0.00           H  
HETATM   40  H11 UNL     1       6.582   1.122  -4.205  1.00  0.00           H  
HETATM   41  H12 UNL     1       8.928  -0.243  -1.729  1.00  0.00           H  
HETATM   42  H13 UNL     1       9.468  -1.120   0.397  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.999  -0.734   1.261  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.986  -0.115  -1.823  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.322   0.138  -1.120  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.187  -2.081   1.061  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.548  -2.038  -0.713  1.00  0.00           H  
HETATM   48  H19 UNL     1      -6.584  -1.377   0.925  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.248  -0.210   3.141  1.00  0.00           H  
HETATM   50  H21 UNL     1      -6.499   1.190   1.978  1.00  0.00           H  
HETATM   51  H22 UNL     1      -8.026   1.335   0.536  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   35   36
CONECT   13   14   37   38
CONECT   14   15   15   21
CONECT   15   16   39
CONECT   16   17   18   18
CONECT   17   40
CONECT   18   19   41
CONECT   19   20   21   21
CONECT   20   42
CONECT   21   43
CONECT   22   23   23   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

HMDB0240501
     RDKit          3D
Dihydroresveratrol 4'-glucuronide
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.5159    3.6688    1.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126    2.9474    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2242    3.5210   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    1.4972    0.5181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9325    1.0912    1.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -0.0644    0.7326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2635   -0.5313    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -0.6417    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -1.1496    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.2868    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -0.9134    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -1.0558   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    0.2079   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517    0.0876   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    0.4749   -1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159    0.3599   -2.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    0.7521   -3.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951   -0.1379   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5427   -0.5305   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210   -1.0344    0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327   -0.4117    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875   -0.4059   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -0.2691   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102   -1.0964    0.6223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8435   -1.3701   -0.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7705   -0.7050    1.3286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7352   -0.9620    2.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2084    0.7020    1.0158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2762    0.7772    0.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3592    3.2032   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184    1.1611   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712    0.2512   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -1.4689    2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -1.6939    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -1.8940    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -1.2629   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    0.3540    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    1.0949   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    0.8665   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820    1.1220   -4.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9278   -0.2434   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684   -1.1197    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994   -0.7338    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -0.1151   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.1383   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -2.0805    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478   -2.0384   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841   -1.3771    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481   -0.2095    3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    1.1901    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0262    1.3347    0.5363 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  1  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
 12 36  1  0
 13 37  1  0
 13 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

Not Available

Chemical Formula

C₂₀H₂₂O₉

Average Molecular Weight

406.387

Monoisotopic Molecular Weight

406.126382288

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H22O9/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/h3-9,15-18,20-25H,1-2H2,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1

InChI Key

MATKIWLWARSJPU-HBWRTXEVSA-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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Phenoxy compound
Phenol ether
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Oxane
Fatty acyl
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Pyran
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240501)

Food

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240501)

Fruit

Grapes (HMDB: HMDB0240501)

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	1.36	ALOGPS
logP	1.65	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.29	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	40.61 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]+	184.092	30932474
DeepCCS	[M-H]-	182.197	30932474
DeepCCS	[M-2H]-	215.489	30932474
DeepCCS	[M+Na]+	190.813	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.08 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3728 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.89 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1420.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	200.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	123.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	103.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	422.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	372.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	411.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	767.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	441.5 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	1290.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	258.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	283.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	359.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	217.1 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	108.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroresveratrol 4'-glucuronide	[H][C@@]1(OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	5542.9	Standard polar	33892256
Dihydroresveratrol 4'-glucuronide	[H][C@@]1(OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3701.2	Standard non polar	33892256
Dihydroresveratrol 4'-glucuronide	[H][C@@]1(OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3873.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroresveratrol 4'-glucuronide,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC(CCC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=C1	3596.4	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3623.8	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@H]1O	3643.8	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)O[C@H](C(=O)O)[C@H]1O	3632.0	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3644.5	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC1=CC(CCC2=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	3538.3	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3611.5	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TMS,isomer #11	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)[C@@H]1O[Si](C)(C)C	3600.9	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3533.7	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC(CCC2=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	3531.6	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC(CCC2=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	3513.4	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC(CCC2=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	3534.4	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3587.9	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3568.9	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3598.0	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3614.2	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3503.9	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC(CCC2=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	3485.3	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3544.4	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3565.7	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3549.6	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3576.3	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC1=CC(CCC2=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	3508.1	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=CC(CCC2=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	3492.8	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC1=CC(CCC2=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	3509.7	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3506.3	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3467.7	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3507.1	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC(CCC2=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	3489.9	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC(CCC2=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	3490.1	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	3497.0	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC(CCC2=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	3485.7	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	3559.1	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	3481.0	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	3495.1	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC1=CC(CCC2=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	3498.1	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC1=CC(CCC2=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	3496.9	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC1=CC(CCC2=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	3500.6	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	3469.3	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	3488.6	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	3468.1	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	3499.0	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	3508.7	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	3489.9	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC1=CC(CCC2=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	3517.5	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	3495.3	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	3519.9	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCC2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=C1	3866.5	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3921.4	Semi standard non polar	33892256
Dihydroresveratrol 4'-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(CCC3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@H]1O	3900.4	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)O[C@H](C(=O)O)[C@H]1O	3893.7	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3904.7	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=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	4074.8	Semi standard non polar	33892256
Dihydroresveratrol 4'-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(CCC3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4044.3	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4042.3	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	4059.2	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCC2=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	4028.3	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCC2=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	4013.5	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCC2=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	4039.5	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4089.8	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4062.5	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4095.0	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCC3=CC(O)=CC(O)=C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4051.6	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	4245.4	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCC2=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	4158.9	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	4158.0	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	4196.5	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	4164.2	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TBDMS,isomer #14	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(CCC3=CC(O)=CC(O)=C3)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4151.6	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=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	4239.9	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=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	4240.3	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=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	4246.2	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	4205.6	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	4182.1	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	4211.8	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCC2=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	4158.1	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCC2=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	4161.5	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	4397.1	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCC2=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	4323.5	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	4303.9	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	4371.4	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	4390.2	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=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	4375.6	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=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	4382.1	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=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	4375.2	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	4316.5	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	4348.5	Semi standard non polar	33892256
Dihydroresveratrol 4'-glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCC3=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	4317.7	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 4'-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroresveratrol 4'-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 4'-glucuronide 10V, Negative-QTOF	splash10-056r-0091500000-2a82352aa32961dbdcf0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 4'-glucuronide 20V, Negative-QTOF	splash10-00b9-4791000000-7319a77e06d0ad735092	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 4'-glucuronide 40V, Negative-QTOF	splash10-014i-1910000000-a6ac0a4186ad1c2330c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 4'-glucuronide 10V, Positive-QTOF	splash10-001i-0390000000-4dcae5e1929bfba263eb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 4'-glucuronide 20V, Positive-QTOF	splash10-0a5i-0944100000-dbe0ec32bd182fbbb7b2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 4'-glucuronide 40V, Positive-QTOF	splash10-11c0-0933000000-aa7819ac61cc8ba43d7e	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

FDB093691

KNApSAcK ID

Not Available

Chemspider ID

61710295

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91971263

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

Not Available

Showing metabocard for Dihydroresveratrol 4'-glucuronide (HMDB0240501)

MOL for HMDB0240501 (Dihydroresveratrol 4'-glucuronide)

3D MOL for HMDB0240501 (Dihydroresveratrol 4'-glucuronide)

3D SDF for HMDB0240501 (Dihydroresveratrol 4'-glucuronide)

3D-SDF for HMDB0240501 (Dihydroresveratrol 4'-glucuronide)

PDB for HMDB0240501 (Dihydroresveratrol 4'-glucuronide)

3D PDB for HMDB0240501 (Dihydroresveratrol 4'-glucuronide)

SMILES for HMDB0240501 (Dihydroresveratrol 4'-glucuronide)

INCHI for HMDB0240501 (Dihydroresveratrol 4'-glucuronide)

Structure for HMDB0240501 (Dihydroresveratrol 4'-glucuronide)

3D Structure for HMDB0240501 (Dihydroresveratrol 4'-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra