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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:55:47 UTC

Update Date

2021-09-23 03:55:47 UTC

HMDB ID

HMDB0301951

Secondary Accession Numbers

None

Metabolite Identification

Common Name

cis-Resveratrol-3,4'-O-beta-diglucoside

Description

Cis-resveratrol-3,4'-o-beta-diglucoside is a member of the class of compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Cis-resveratrol-3,4'-o-beta-diglucoside can be found in common grape, which makes cis-resveratrol-3,4'-o-beta-diglucoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212192D          

 40 42  0  0  0  0            999 V2000
   -3.7714   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928   -0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6073   -0.8397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6073   -1.6647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8928   -2.0772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1783   -1.6647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1783   -0.8397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4639   -0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639   -2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3218   -0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3218   -2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928   -2.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0362   -0.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -4.5670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7714   -5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0570   -5.8045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3425   -5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3425   -4.5670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6280   -5.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -5.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -6.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -4.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  1  0  0  0
 21 20  1  0  0  0  0
 20 27  1  6  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 22 23  1  0  0  0  0
 22 25  1  6  0  0  0
 23 24  1  1  0  0  0
 26 29  1  0  0  0  0
 35 17  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  1  0  0  0
 33 32  1  0  0  0  0
 32 38  1  6  0  0  0
 33 34  1  0  0  0  0
 33 39  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  6  0  0  0
 37 40  1  0  0  0  0
M  END

HMDB0301951
     RDKit          3D
cis-Resveratrol-3,4'-O-beta-diglucoside
 74 76  0  0  0  0  0  0  0  0999 V2000
   -3.1728    1.2056   -0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910    0.0947    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    0.1255   -0.2999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4812    1.2613    0.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686    1.4128    0.1290 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2715    2.4054    1.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.2001    0.3868 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8953    0.3474   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -1.0865   -0.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6632   -2.1064    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -1.1317    0.2201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9635   -2.2320   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038    3.0199   -0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513    2.1373   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9026    0.6881   -1.1058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6468    0.2887   -1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -0.0409   -0.3400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4878    0.4102   -0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -0.3277   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -1.6924   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -2.3242   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -1.6405   -0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246   -2.4381   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -2.1601   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2933   -0.5194   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046    0.4975   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    0.9861   -0.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    1.1114    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    0.6680    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    1.2385    2.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -0.3633    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -0.2678   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    0.3631   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    0.4459    1.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3802   -0.1348    1.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060   -0.1326    1.2629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0582    0.2196    2.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4803    0.5465    0.2495 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3015   -1.3710   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -1.8093    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3568   -2.9078   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7529    1.9317    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    1.9966    2.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -0.7332    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 68  1  0
 35 69  1  6
 36 70  1  0
 37 71  1  1
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 39 73  1  1
 40 74  1  0
M  END

  Mrv0541 02241212192D          

 40 42  0  0  0  0            999 V2000
   -3.7714   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7714   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3425   -4.5670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6280   -5.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -5.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -6.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -4.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  1  0  0  0
 21 20  1  0  0  0  0
 20 27  1  6  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 22 23  1  0  0  0  0
 22 25  1  6  0  0  0
 23 24  1  1  0  0  0
 26 29  1  0  0  0  0
 35 17  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  1  0  0  0
 33 32  1  0  0  0  0
 32 38  1  6  0  0  0
 33 34  1  0  0  0  0
 33 39  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  6  0  0  0
 37 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301951

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O8.C6H12O6/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-9,16-26H,10H2;2-11H,1H2/b2-1-;/t16-,17-,18+,19-,20-;2-,3-,4+,5-,6-/m11/s1

> <INCHI_KEY>
WIYHPRVDWYEDQB-QEBSQXKASA-N

> <FORMULA>
C26H34O14

> <MOLECULAR_WEIGHT>
570.5398

> <EXACT_MASS>
570.194855796

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.213958138407996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; (2S,3R,4S,5S,6R)-2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
1.134322793

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.59744423872836

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.156962354042285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
99.59989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol; glucoside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301951
     RDKit          3D
cis-Resveratrol-3,4'-O-beta-diglucoside
 74 76  0  0  0  0  0  0  0  0999 V2000
   -3.1728    1.2056   -0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910    0.0947    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    0.1255   -0.2999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4812    1.2613    0.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686    1.4128    0.1290 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2715    2.4054    1.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.2001    0.3868 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8953    0.3474   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -1.0865   -0.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6632   -2.1064    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -1.1317    0.2201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9635   -2.2320   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038    3.0199   -0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513    2.1373   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9026    0.6881   -1.1058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6468    0.2887   -1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -0.0409   -0.3400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4878    0.4102   -0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -0.3277   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -1.6924   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -2.3242   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -1.6405   -0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246   -2.4381   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -2.1601   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175   -0.9921   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933   -0.5194   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046    0.4975   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    0.9861   -0.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    1.1114    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    0.6680    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    1.2385    2.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -0.3633    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -0.2678   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    0.3631   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    0.4459    1.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3802   -0.1348    1.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060   -0.1326    1.2629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0582    0.2196    2.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4803    0.5465    0.2495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7072   -0.1597    0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    1.6828    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -0.7996   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237    0.0204    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    0.1022   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863    1.8460   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    3.1638    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    0.1445    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811    0.1640    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -1.3710   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -1.8093    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876   -1.1818    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -2.4580   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    3.6342   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417    2.2266   -2.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1861    2.4476   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751    0.0939   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756   -1.1461   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -2.2737   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -3.4091   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -3.4286   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568   -2.9078   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176   -0.9847   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263    0.6360   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529    1.9317    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    1.9966    2.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -0.7332    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    0.3433   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117    1.4462   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    1.5277    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -0.9990    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -1.2212    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467   -0.5297    3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7528    1.5463    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4178    0.3760   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 22 33  1  0
 33 34  2  0
 17 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 11  3  1  0
 39 15  1  0
 34 19  1  0
 32 25  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  6
  5 45  1  6
  6 46  1  0
  7 47  1  1
  8 48  1  0
  9 49  1  6
 10 50  1  0
 11 51  1  1
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  6
 17 57  1  1
 20 58  1  0
 21 59  1  0
 23 60  1  0
 24 61  1  0
 26 62  1  0
 28 63  1  0
 29 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  6
 36 70  1  0
 37 71  1  1
 38 72  1  0
 39 73  1  1
 40 74  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.040  -0.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.374  -1.595   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.374  -3.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.040  -3.905   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.706  -3.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.706  -1.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.373  -0.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.373  -3.905   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.039  -3.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.039  -1.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.373  -5.445   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.039  -6.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.705  -5.445   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.705  -3.905   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.040  -5.445   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -9.707  -0.825   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.039  -7.755   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -12.867  -0.797   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -14.200  -1.567   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.200  -3.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.867  -3.877   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.533  -3.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.533  -1.567   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -10.199  -0.797   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -10.199  -3.877   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -15.534  -0.797   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -15.534  -3.877   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -12.867  -5.417   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -16.868  -1.567   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.706  -7.755   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.040  -8.525   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.040 -10.065   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.706 -10.835   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.373 -10.065   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.373  -8.525   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.039 -10.835   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.374  -7.755   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.374 -10.835   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.706 -12.375   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.707  -8.525   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    9   11                                                       
CONECT    9   10   14    8                                                  
CONECT   10    7    9                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14    9   13                                                       
CONECT   15    4                                                            
CONECT   16    2                                                            
CONECT   17   12   35                                                       
CONECT   18   19   23                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   25                                                  
CONECT   23   18   22   24                                                  
CONECT   24   23                                                            
CONECT   25   22                                                            
CONECT   26   19   29                                                       
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   26                                                            
CONECT   30   31   35                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   36                                                  
CONECT   35   17   30   34                                                  
CONECT   36   34                                                            
CONECT   37   31   40                                                       
CONECT   38   32                                                            
CONECT   39   33                                                            
CONECT   40   37                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0301951
HETATM    1  O1  UNL     1      -3.173   1.206  -0.351  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.491   0.095   0.106  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.016   0.125  -0.300  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.481   1.261   0.256  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.869   1.413   0.129  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.271   2.405   1.033  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.687   0.200   0.387  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.895   0.347  -0.330  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.076  -1.086  -0.032  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.663  -2.106   0.753  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.391  -1.132   0.220  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.964  -2.232  -0.411  1.00  0.00           O  
HETATM   13  O7  UNL     1      -4.304   3.020  -0.892  1.00  0.00           O  
HETATM   14  C7  UNL     1      -5.151   2.137  -1.560  1.00  0.00           C  
HETATM   15  C8  UNL     1      -4.903   0.688  -1.106  1.00  0.00           C  
HETATM   16  O8  UNL     1      -3.647   0.289  -1.343  1.00  0.00           O  
HETATM   17  C9  UNL     1      -2.795  -0.041  -0.340  1.00  0.00           C  
HETATM   18  O9  UNL     1      -1.488   0.410  -0.568  1.00  0.00           O  
HETATM   19  C10 UNL     1      -0.344  -0.328  -0.694  1.00  0.00           C  
HETATM   20  C11 UNL     1      -0.236  -1.692  -0.621  1.00  0.00           C  
HETATM   21  C12 UNL     1       0.975  -2.324  -0.763  1.00  0.00           C  
HETATM   22  C13 UNL     1       2.181  -1.641  -0.989  1.00  0.00           C  
HETATM   23  C14 UNL     1       3.325  -2.438  -1.258  1.00  0.00           C  
HETATM   24  C15 UNL     1       4.550  -2.160  -0.980  1.00  0.00           C  
HETATM   25  C16 UNL     1       5.018  -0.992  -0.310  1.00  0.00           C  
HETATM   26  C17 UNL     1       6.293  -0.519  -0.668  1.00  0.00           C  
HETATM   27  C18 UNL     1       6.905   0.497  -0.009  1.00  0.00           C  
HETATM   28  O10 UNL     1       8.165   0.986  -0.340  1.00  0.00           O  
HETATM   29  C19 UNL     1       6.266   1.111   1.063  1.00  0.00           C  
HETATM   30  C20 UNL     1       5.019   0.668   1.435  1.00  0.00           C  
HETATM   31  O11 UNL     1       4.330   1.238   2.496  1.00  0.00           O  
HETATM   32  C21 UNL     1       4.396  -0.363   0.771  1.00  0.00           C  
HETATM   33  C22 UNL     1       2.063  -0.268  -1.063  1.00  0.00           C  
HETATM   34  C23 UNL     1       0.848   0.363  -0.920  1.00  0.00           C  
HETATM   35  C24 UNL     1      -3.203   0.446   1.027  1.00  0.00           C  
HETATM   36  O12 UNL     1      -2.380  -0.135   1.989  1.00  0.00           O  
HETATM   37  C25 UNL     1      -4.606  -0.133   1.263  1.00  0.00           C  
HETATM   38  O13 UNL     1      -5.058   0.220   2.533  1.00  0.00           O  
HETATM   39  C26 UNL     1      -5.480   0.547   0.249  1.00  0.00           C  
HETATM   40  O14 UNL     1      -6.707  -0.160   0.254  1.00  0.00           O  
HETATM   41  H1  UNL     1      -3.676   1.683   0.360  1.00  0.00           H  
HETATM   42  H2  UNL     1      -2.988  -0.800  -0.352  1.00  0.00           H  
HETATM   43  H3  UNL     1      -2.624   0.020   1.189  1.00  0.00           H  
HETATM   44  H4  UNL     1      -0.989   0.102  -1.408  1.00  0.00           H  
HETATM   45  H5  UNL     1       1.086   1.846  -0.889  1.00  0.00           H  
HETATM   46  H6  UNL     1       0.619   3.164   1.062  1.00  0.00           H  
HETATM   47  H7  UNL     1       1.991   0.144   1.463  1.00  0.00           H  
HETATM   48  H8  UNL     1       3.681   0.164   0.222  1.00  0.00           H  
HETATM   49  H9  UNL     1       1.302  -1.371  -1.084  1.00  0.00           H  
HETATM   50  H10 UNL     1       1.706  -1.809   1.705  1.00  0.00           H  
HETATM   51  H11 UNL     1      -0.588  -1.182   1.310  1.00  0.00           H  
HETATM   52  H12 UNL     1      -0.466  -2.458  -1.221  1.00  0.00           H  
HETATM   53  H13 UNL     1      -3.888   3.634  -1.516  1.00  0.00           H  
HETATM   54  H14 UNL     1      -5.042   2.227  -2.652  1.00  0.00           H  
HETATM   55  H15 UNL     1      -6.186   2.448  -1.306  1.00  0.00           H  
HETATM   56  H16 UNL     1      -5.575   0.094  -1.802  1.00  0.00           H  
HETATM   57  H17 UNL     1      -2.776  -1.146  -0.271  1.00  0.00           H  
HETATM   58  H18 UNL     1      -1.142  -2.274  -0.446  1.00  0.00           H  
HETATM   59  H19 UNL     1       0.970  -3.409  -0.692  1.00  0.00           H  
HETATM   60  H20 UNL     1       3.131  -3.429  -1.781  1.00  0.00           H  
HETATM   61  H21 UNL     1       5.357  -2.908  -1.286  1.00  0.00           H  
HETATM   62  H22 UNL     1       6.818  -0.985  -1.508  1.00  0.00           H  
HETATM   63  H23 UNL     1       8.726   0.636  -1.084  1.00  0.00           H  
HETATM   64  H24 UNL     1       6.753   1.932   1.597  1.00  0.00           H  
HETATM   65  H25 UNL     1       4.767   1.997   2.998  1.00  0.00           H  
HETATM   66  H26 UNL     1       3.444  -0.733   1.102  1.00  0.00           H  
HETATM   67  H27 UNL     1       2.926   0.343  -1.284  1.00  0.00           H  
HETATM   68  H28 UNL     1       0.812   1.446  -0.985  1.00  0.00           H  
HETATM   69  H29 UNL     1      -3.201   1.528   1.136  1.00  0.00           H  
HETATM   70  H30 UNL     1      -2.740  -0.999   2.320  1.00  0.00           H  
HETATM   71  H31 UNL     1      -4.566  -1.221   1.145  1.00  0.00           H  
HETATM   72  H32 UNL     1      -5.447  -0.530   3.023  1.00  0.00           H  
HETATM   73  H33 UNL     1      -5.753   1.546   0.703  1.00  0.00           H  
HETATM   74  H34 UNL     1      -7.418   0.376  -0.199  1.00  0.00           H  
CONECT    1    2   41
CONECT    2    3   42   43
CONECT    3    4   11   44
CONECT    4    5
CONECT    5    6    7   45
CONECT    6   46
CONECT    7    8    9   47
CONECT    8   48
CONECT    9   10   11   49
CONECT   10   50
CONECT   11   12   51
CONECT   12   52
CONECT   13   14   53
CONECT   14   15   54   55
CONECT   15   16   39   56
CONECT   16   17
CONECT   17   18   35   57
CONECT   18   19
CONECT   19   20   20   34
CONECT   20   21   58
CONECT   21   22   22   59
CONECT   22   23   33
CONECT   23   24   24   60
CONECT   24   25   61
CONECT   25   26   26   32
CONECT   26   27   62
CONECT   27   28   29   29
CONECT   28   63
CONECT   29   30   64
CONECT   30   31   32   32
CONECT   31   65
CONECT   32   66
CONECT   33   34   34   67
CONECT   34   68
CONECT   35   36   37   69
CONECT   36   70
CONECT   37   38   39   71
CONECT   38   72
CONECT   39   40   73
CONECT   40   74
END

HMDB0301951
     RDKit          3D
cis-Resveratrol-3,4'-O-beta-diglucoside
 74 76  0  0  0  0  0  0  0  0999 V2000
   -3.1728    1.2056   -0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910    0.0947    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    0.1255   -0.2999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4812    1.2613    0.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686    1.4128    0.1290 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2715    2.4054    1.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.2001    0.3868 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8953    0.3474   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -1.0865   -0.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6632   -2.1064    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -1.1317    0.2201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9635   -2.2320   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038    3.0199   -0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513    2.1373   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9026    0.6881   -1.1058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6468    0.2887   -1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -0.0409   -0.3400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4878    0.4102   -0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -0.3277   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -1.6924   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -2.3242   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -1.6405   -0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246   -2.4381   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -2.1601   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175   -0.9921   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933   -0.5194   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046    0.4975   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    0.9861   -0.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    1.1114    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    0.6680    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    1.2385    2.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -0.3633    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -0.2678   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    0.3631   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    0.4459    1.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3802   -0.1348    1.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060   -0.1326    1.2629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0582    0.2196    2.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4803    0.5465    0.2495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7072   -0.1597    0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    1.6828    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -0.7996   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237    0.0204    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    0.1022   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863    1.8460   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    3.1638    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    0.1445    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811    0.1640    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -1.3710   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -1.8093    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876   -1.1818    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -2.4580   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    3.6342   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417    2.2266   -2.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1861    2.4476   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751    0.0939   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756   -1.1461   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -2.2737   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -3.4091   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -3.4286   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568   -2.9078   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176   -0.9847   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263    0.6360   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529    1.9317    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    1.9966    2.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -0.7332    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    0.3433   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117    1.4462   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    1.5277    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -0.9990    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -1.2212    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467   -0.5297    3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7528    1.5463    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4178    0.3760   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 22 33  1  0
 33 34  2  0
 17 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 11  3  1  0
 39 15  1  0
 34 19  1  0
 32 25  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  6
  5 45  1  6
  6 46  1  0
  7 47  1  1
  8 48  1  0
  9 49  1  6
 10 50  1  0
 11 51  1  1
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  6
 17 57  1  1
 20 58  1  0
 21 59  1  0
 23 60  1  0
 24 61  1  0
 26 62  1  0
 28 63  1  0
 29 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  6
 36 70  1  0
 37 71  1  1
 38 72  1  0
 39 73  1  1
 40 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
cis-Resveratrol-3,4'-O-b-diglucoside	Generator
cis-Resveratrol-3,4'-O-β-diglucoside	Generator

Chemical Formula

C₂₆H₃₄O₁₄

Average Molecular Weight

570.5398

Monoisotopic Molecular Weight

570.194855796

IUPAC Name

(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; (2S,3R,4S,5S,6R)-2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol; glucoside

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H22O8.C6H12O6/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-9,16-26H,10H2;2-11H,1H2/b2-1-;/t16-,17-,18+,19-,20-;2-,3-,4+,5-,6-/m11/s1

InChI Key

WIYHPRVDWYEDQB-QEBSQXKASA-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
O-glycosyl compound
Glycosyl compound
Phenol ether
Phenoxy compound
Resorcinol
Styrene
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Hemiacetal
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301951)

Food

Fruit

Berry

Common grape (FooDB: FOOD00204)

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	1.13	ChemAxon
pKa (Strongest Acidic)	9.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.6 m³·mol⁻¹	ChemAxon
Polarizability	39.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	229.572	32859911
AllCCS	[M+H-H2O]+	228.133	32859911
AllCCS	[M+Na]+	231.238	32859911
AllCCS	[M+NH4]+	230.871	32859911
AllCCS	[M-H]-	221.259	32859911
AllCCS	[M+Na-2H]-	223.294	32859911
AllCCS	[M+HCOO]-	225.672	32859911
DeepCCS	[M+H]+	214.184	30932474
DeepCCS	[M-H]-	212.183	30932474
DeepCCS	[M-2H]-	246.026	30932474
DeepCCS	[M+Na]+	220.203	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
cis-Resveratrol-3,4'-O-beta-diglucoside,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3721.6	Semi standard non polar	33892256
cis-Resveratrol-3,4'-O-beta-diglucoside,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3704.6	Standard non polar	33892256
cis-Resveratrol-3,4'-O-beta-diglucoside,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3809.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol-3,4'-O-beta-diglucoside 10V, Positive-QTOF	splash10-00di-0000090000-4d76b6b0ac3f455418f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol-3,4'-O-beta-diglucoside 20V, Positive-QTOF	splash10-00di-0000090000-4d76b6b0ac3f455418f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol-3,4'-O-beta-diglucoside 40V, Positive-QTOF	splash10-00di-0000090000-4d76b6b0ac3f455418f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol-3,4'-O-beta-diglucoside 10V, Negative-QTOF	splash10-014i-0000090000-0b6a4dc09b68697fbfe2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol-3,4'-O-beta-diglucoside 20V, Negative-QTOF	splash10-014i-0000090000-0b6a4dc09b68697fbfe2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol-3,4'-O-beta-diglucoside 40V, Negative-QTOF	splash10-014i-0000090000-0b6a4dc09b68697fbfe2	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB001665

KNApSAcK ID

Not Available

Chemspider ID

59696219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 cis-Resveratrol-3,4'-O-beta-diglucoside (HMDB0301951)

MOL for HMDB0301951 (cis-Resveratrol-3,4'-O-beta-diglucoside)

3D MOL for HMDB0301951 (cis-Resveratrol-3,4'-O-beta-diglucoside)

3D SDF for HMDB0301951 (cis-Resveratrol-3,4'-O-beta-diglucoside)

3D-SDF for HMDB0301951 (cis-Resveratrol-3,4'-O-beta-diglucoside)

PDB for HMDB0301951 (cis-Resveratrol-3,4'-O-beta-diglucoside)

3D PDB for HMDB0301951 (cis-Resveratrol-3,4'-O-beta-diglucoside)

SMILES for HMDB0301951 (cis-Resveratrol-3,4'-O-beta-diglucoside)

INCHI for HMDB0301951 (cis-Resveratrol-3,4'-O-beta-diglucoside)

Structure for HMDB0301951 (cis-Resveratrol-3,4'-O-beta-diglucoside)

3D Structure for HMDB0301951 (cis-Resveratrol-3,4'-O-beta-diglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra