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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:19:07 UTC

Update Date

2022-03-07 02:55:10 UTC

HMDB ID

HMDB0037076

Secondary Accession Numbers

HMDB37076

Metabolite Identification

Common Name

(Z)-Resveratrol 3-(4''-sulfoglucoside)

Description

(Z)-Resveratrol 3-(4''-sulfoglucoside) 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 (Z)-Resveratrol 3-(4''-sulfoglucoside) has been detected, but not quantified in, green vegetables. This could make (Z)-resveratrol 3-(4''-sulfoglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-Resveratrol 3-(4''-sulfoglucoside).

Structure

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


  Mrv0541 02241208232D          

 32 34  0  0  0  0            999 V2000
   -3.2131   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -0.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    2.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    0.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    2.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -2.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -1.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    1.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -2.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.9390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -2.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -1.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -2.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  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
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END

HMDB0037076
     RDKit          3D
(Z)-Resveratrol 3-(4''-sulfoglucoside)
 54 56  0  0  0  0  0  0  0  0999 V2000
    6.8657    1.3581    1.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0491    0.7907    0.3095 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7463   -0.5522    0.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884    1.8101   -0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364    0.6559   -0.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -0.0267    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    0.8858    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    2.2200    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956    3.0309    0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    0.2444    1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -0.8387    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -0.4018   -0.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -0.4934   -0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    0.0306   -2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -0.0544   -2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    0.4610   -3.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -0.6677   -1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -1.1951   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -1.7779    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -1.4317    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1651   -0.3967    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482    0.8133    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7995    1.6881   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1483    1.3617   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1072    2.2332   -0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077    0.1633    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5471   -0.6853    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -1.1011   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814   -1.8576   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -2.5725    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896   -1.2535   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450   -0.9309   -2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5213    1.2374   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476   -0.3794    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654    1.0419   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949    1.9885    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    2.7213    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    2.5602    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -1.3422    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    0.5167   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.4103   -3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -0.7989   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -2.6577    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -2.0567    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    1.1717    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4993    2.6289   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0851    2.0296   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5605   -0.1318    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8888   -1.6333    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -1.5302    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -2.5678   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311   -2.0509    1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -2.0001   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -1.6678   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  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
 24 26  1  0
 26 27  2  0
 18 28  2  0
 11 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  6  1  0
 28 13  1  0
 27 21  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END


  Mrv0541 02241208232D          

 32 34  0  0  0  0            999 V2000
   -3.2131   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -0.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    2.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    0.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    2.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -2.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -1.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    1.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -2.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.9390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -2.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -1.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -2.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  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
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037076

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O11S/c21-10-16-19(31-32(26,27)28)17(24)18(25)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1-

> <INCHI_KEY>
AUBJHOOEDBNQCQ-UPHRSURJSA-N

> <FORMULA>
C20H22O11S

> <MOLECULAR_WEIGHT>
470.447

> <EXACT_MASS>
470.088282236

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.55318620960015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4,5-dihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.7143937749545842

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.10201905258489

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.073496743263898

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9828436605061937

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
109.59169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4,5-dihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037076
     RDKit          3D
(Z)-Resveratrol 3-(4''-sulfoglucoside)
 54 56  0  0  0  0  0  0  0  0999 V2000
    6.8657    1.3581    1.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0491    0.7907    0.3095 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7463   -0.5522    0.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884    1.8101   -0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364    0.6559   -0.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -0.0267    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    0.8858    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    2.2200    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956    3.0309    0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    0.2444    1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -0.8387    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -0.4018   -0.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -0.4934   -0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    0.0306   -2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -0.0544   -2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    0.4610   -3.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -0.6677   -1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -1.1951   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -1.7779    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -1.4317    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1651   -0.3967    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482    0.8133    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7995    1.6881   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1483    1.3617   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1072    2.2332   -0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077    0.1633    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5471   -0.6853    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -1.1011   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814   -1.8576   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -2.5725    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896   -1.2535   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450   -0.9309   -2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5213    1.2374   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476   -0.3794    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654    1.0419   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949    1.9885    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    2.7213    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    2.5602    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -1.3422    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    0.5167   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.4103   -3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -0.7989   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -2.6577    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -2.0567    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    1.1717    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4993    2.6289   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0851    2.0296   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5605   -0.1318    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8888   -1.6333    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -1.5302    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -2.5678   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311   -2.0509    1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -2.0001   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -1.6678   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  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
 24 26  1  0
 26 27  2  0
 18 28  2  0
 11 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  6  1  0
 28 13  1  0
 27 21  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  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      -5.998  -1.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.612  -2.333   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.227  -1.716   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.227  -0.176   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.612   0.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.998  -0.022   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.232   0.746   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.232   2.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.998   3.058   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.612   2.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.227   3.058   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.227   4.598   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.612   5.366   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.998   4.598   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.841   0.746   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.841   5.366   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.612  -3.873   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.327  -0.127   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.327  -1.873   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.183  -2.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.691  -1.873   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.691  -0.127   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.183   0.746   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.183  -4.493   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.204  -2.746   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.204   0.746   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.183   2.490   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.327  -5.366   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0       5.718  -3.619   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0       7.232  -4.493   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.952  -2.385   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.718  -5.366   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14    9   13                                                       
CONECT   15    4   18                                                       
CONECT   16   12                                                            
CONECT   17    2                                                            
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   26                                                  
CONECT   23   18   22   27                                                  
CONECT   24   20   28                                                       
CONECT   25   21   29                                                       
CONECT   26   22                                                            
CONECT   27   23                                                            
CONECT   28   24                                                            
CONECT   29   25   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0037076
HETATM    1  O1  UNL     1       6.866   1.358   1.667  1.00  0.00           O  
HETATM    2  S1  UNL     1       7.049   0.791   0.310  1.00  0.00           S  
HETATM    3  O2  UNL     1       7.746  -0.552   0.414  1.00  0.00           O  
HETATM    4  O3  UNL     1       8.088   1.810  -0.541  1.00  0.00           O  
HETATM    5  O4  UNL     1       5.636   0.656  -0.561  1.00  0.00           O  
HETATM    6  C1  UNL     1       4.641  -0.027   0.092  1.00  0.00           C  
HETATM    7  C2  UNL     1       3.438   0.886   0.198  1.00  0.00           C  
HETATM    8  C3  UNL     1       3.810   2.220   0.815  1.00  0.00           C  
HETATM    9  O5  UNL     1       2.696   3.031   0.950  1.00  0.00           O  
HETATM   10  O6  UNL     1       2.512   0.244   1.013  1.00  0.00           O  
HETATM   11  C4  UNL     1       1.934  -0.839   0.345  1.00  0.00           C  
HETATM   12  O7  UNL     1       1.163  -0.402  -0.711  1.00  0.00           O  
HETATM   13  C5  UNL     1      -0.179  -0.493  -0.947  1.00  0.00           C  
HETATM   14  C6  UNL     1      -0.746   0.031  -2.107  1.00  0.00           C  
HETATM   15  C7  UNL     1      -2.089  -0.054  -2.358  1.00  0.00           C  
HETATM   16  O8  UNL     1      -2.678   0.461  -3.508  1.00  0.00           O  
HETATM   17  C8  UNL     1      -2.915  -0.668  -1.458  1.00  0.00           C  
HETATM   18  C9  UNL     1      -2.409  -1.195  -0.305  1.00  0.00           C  
HETATM   19  C10 UNL     1      -3.157  -1.778   0.769  1.00  0.00           C  
HETATM   20  C11 UNL     1      -4.316  -1.432   1.174  1.00  0.00           C  
HETATM   21  C12 UNL     1      -5.165  -0.397   0.726  1.00  0.00           C  
HETATM   22  C13 UNL     1      -4.848   0.813   0.188  1.00  0.00           C  
HETATM   23  C14 UNL     1      -5.800   1.688  -0.292  1.00  0.00           C  
HETATM   24  C15 UNL     1      -7.148   1.362  -0.243  1.00  0.00           C  
HETATM   25  O9  UNL     1      -8.107   2.233  -0.723  1.00  0.00           O  
HETATM   26  C16 UNL     1      -7.508   0.163   0.289  1.00  0.00           C  
HETATM   27  C17 UNL     1      -6.547  -0.685   0.756  1.00  0.00           C  
HETATM   28  C18 UNL     1      -1.015  -1.101  -0.058  1.00  0.00           C  
HETATM   29  C19 UNL     1       2.981  -1.858  -0.055  1.00  0.00           C  
HETATM   30  O10 UNL     1       3.334  -2.573   1.086  1.00  0.00           O  
HETATM   31  C20 UNL     1       4.190  -1.254  -0.681  1.00  0.00           C  
HETATM   32  O11 UNL     1       3.945  -0.931  -2.008  1.00  0.00           O  
HETATM   33  H1  UNL     1       8.521   1.237  -1.245  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.948  -0.379   1.107  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.065   1.042  -0.836  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.195   1.989   1.840  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.572   2.721   0.185  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.001   2.560   1.443  1.00  0.00           H  
HETATM   39  H7  UNL     1       1.308  -1.342   1.101  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.099   0.517  -2.823  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.020   1.410  -3.533  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.986  -0.799  -1.663  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.633  -2.658   1.296  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.715  -2.057   2.035  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.812   1.172   0.163  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.499   2.629  -0.708  1.00  0.00           H  
HETATM   47  H15 UNL     1      -9.085   2.030  -0.702  1.00  0.00           H  
HETATM   48  H16 UNL     1      -8.561  -0.132   0.347  1.00  0.00           H  
HETATM   49  H17 UNL     1      -6.889  -1.633   1.173  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.622  -1.530   0.872  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.526  -2.568  -0.765  1.00  0.00           H  
HETATM   52  H20 UNL     1       3.131  -2.051   1.906  1.00  0.00           H  
HETATM   53  H21 UNL     1       5.011  -2.000  -0.638  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.240  -1.668  -2.620  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   33
CONECT    5    6
CONECT    6    7   31   34
CONECT    7    8   10   35
CONECT    8    9   36   37
CONECT    9   38
CONECT   10   11
CONECT   11   12   29   39
CONECT   12   13
CONECT   13   14   14   28
CONECT   14   15   40
CONECT   15   16   17   17
CONECT   16   41
CONECT   17   18   42
CONECT   18   19   28   28
CONECT   19   20   20   43
CONECT   20   21   44
CONECT   21   22   22   27
CONECT   22   23   45
CONECT   23   24   24   46
CONECT   24   25   26
CONECT   25   47
CONECT   26   27   27   48
CONECT   27   49
CONECT   28   50
CONECT   29   30   31   51
CONECT   30   52
CONECT   31   32   53
CONECT   32   54
END

HMDB0037076
     RDKit          3D
(Z)-Resveratrol 3-(4''-sulfoglucoside)
 54 56  0  0  0  0  0  0  0  0999 V2000
    6.8657    1.3581    1.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0491    0.7907    0.3095 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7463   -0.5522    0.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884    1.8101   -0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364    0.6559   -0.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -0.0267    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    0.8858    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    2.2200    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956    3.0309    0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    0.2444    1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -0.8387    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -0.4018   -0.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -0.4934   -0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    0.0306   -2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -0.0544   -2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    0.4610   -3.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -0.6677   -1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -1.1951   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -1.7779    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -1.4317    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1651   -0.3967    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482    0.8133    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7995    1.6881   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1483    1.3617   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1072    2.2332   -0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077    0.1633    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5471   -0.6853    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -1.1011   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814   -1.8576   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -2.5725    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896   -1.2535   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450   -0.9309   -2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5213    1.2374   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476   -0.3794    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654    1.0419   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949    1.9885    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    2.7213    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    2.5602    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -1.3422    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    0.5167   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.4103   -3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -0.7989   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -2.6577    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -2.0567    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    1.1717    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4993    2.6289   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0851    2.0296   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5605   -0.1318    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8888   -1.6333    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -1.5302    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -2.5678   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311   -2.0509    1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -2.0001   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -1.6678   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  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
 24 26  1  0
 26 27  2  0
 18 28  2  0
 11 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  6  1  0
 28 13  1  0
 27 21  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(Z)-Resveratrol 3-(4''-sulphoglucoside)	Generator
(4,5-Dihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonate	Generator
(4,5-Dihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-2-(hydroxymethyl)oxan-3-yl)oxidanesulphonate	Generator
(4,5-Dihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-2-(hydroxymethyl)oxan-3-yl)oxidanesulphonic acid	Generator
(e)-Resveratrol 3-(4''-sulphoglucoside)	Generator

Chemical Formula

C₂₀H₂₂O₁₁S

Average Molecular Weight

470.447

Monoisotopic Molecular Weight

470.088282236

IUPAC Name

(4,5-dihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid

Traditional Name

(4,5-dihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C20H22O11S/c21-10-16-19(31-32(26,27)28)17(24)18(25)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1-

InChI Key

AUBJHOOEDBNQCQ-UPHRSURJSA-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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide sulfate
Phenoxy compound
Phenol ether
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Sulfuric acid ester
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037076)
Cytoplasm (HMDB: HMDB0037076)

Source

Exogenous

Exogenous (HMDB: HMDB0037076)

Food

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

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
Water Solubility	2.93 g/L	ALOGPS
logP	0.13	ALOGPS
logP	-0.71	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.59 m³·mol⁻¹	ChemAxon
Polarizability	44.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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
DeepCCS	[M+H]+	205.987	30932474
DeepCCS	[M-H]-	203.591	30932474
DeepCCS	[M-2H]-	236.474	30932474
DeepCCS	[M+Na]+	212.04	30932474
AllCCS	[M+H]+	206.7	32859911
AllCCS	[M+H-H2O]+	204.5	32859911
AllCCS	[M+NH4]+	208.7	32859911
AllCCS	[M+Na]+	209.3	32859911
AllCCS	[M-H]-	199.7	32859911
AllCCS	[M+Na-2H]-	200.5	32859911
AllCCS	[M+HCOO]-	201.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.16 minutes	32390414
Predicted by Siyang on May 30, 2022	11.061 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.88 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	78.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1753.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	132.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	105.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	432.7 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	395.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	325.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	787.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	402.7 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	1310.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	262.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	265.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	345.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	196.9 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	102.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-Resveratrol 3-(4''-sulfoglucoside)	OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1OS(O)(=O)=O	7640.4	Standard polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside)	OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1OS(O)(=O)=O	4139.8	Standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside)	OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1OS(O)(=O)=O	4526.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-Resveratrol 3-(4''-sulfoglucoside),1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C(O)C1OS(=O)(=O)O	4331.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(OS(=O)(=O)O)C(O)C3O)=C2)C=C1	4336.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),1TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(OS(=O)(=O)O)C(O)C2O)=C1	4311.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)OC(CO)C(OS(=O)(=O)O)C1O	4305.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)OC(CO)C1OS(=O)(=O)O	4309.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),1TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)OC1C(CO)OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C1O	4329.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1OS(=O)(=O)O	4298.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(OS(=O)(=O)O)C(O[Si](C)(C)C)C2O)=C1	4285.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TMS,isomer #11	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(OS(=O)(=O)O)C(O)C2O[Si](C)(C)C)=C1	4285.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TMS,isomer #12	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(OS(=O)(=O)O[Si](C)(C)C)C(O)C2O)=C1	4296.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TMS,isomer #13	C[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)OC(CO)C(OS(=O)(=O)O)C1O[Si](C)(C)C	4305.3	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)OC(CO)C(OS(=O)(=O)O[Si](C)(C)C)C1O	4296.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TMS,isomer #15	C[Si](C)(C)OC1C(O)C(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)OC(CO)C1OS(=O)(=O)O[Si](C)(C)C	4295.9	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=C2)C(O)C(O)C1OS(=O)(=O)O	4300.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1OS(=O)(=O)O	4308.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1OS(=O)(=O)O	4310.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C(O)C1OS(=O)(=O)O[Si](C)(C)C	4318.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(OS(=O)(=O)O)C(O)C3O)=CC(O[Si](C)(C)C)=C2)C=C1	4298.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(OS(=O)(=O)O)C(O[Si](C)(C)C)C3O)=C2)C=C1	4288.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(OS(=O)(=O)O)C(O)C3O[Si](C)(C)C)=C2)C=C1	4293.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(OS(=O)(=O)O[Si](C)(C)C)C(O)C3O)=C2)C=C1	4301.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1OS(=O)(=O)O	4239.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1OS(=O)(=O)O[Si](C)(C)C	4234.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(OS(=O)(=O)O)C(O[Si](C)(C)C)C3O)=CC(O[Si](C)(C)C)=C2)C=C1	4237.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(OS(=O)(=O)O)C(O)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	4268.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(OS(=O)(=O)O[Si](C)(C)C)C(O)C3O)=CC(O[Si](C)(C)C)=C2)C=C1	4245.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(OS(=O)(=O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2)C=C1	4277.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2)C=C1	4222.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(OS(=O)(=O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2)C=C1	4251.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #17	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(OS(=O)(=O)O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4253.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #18	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4207.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #19	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(OS(=O)(=O)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4229.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1OS(=O)(=O)O	4256.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #20	C[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)OC(CO)C(OS(=O)(=O)O[Si](C)(C)C)C1O[Si](C)(C)C	4253.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1OS(=O)(=O)O	4219.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1OS(=O)(=O)O[Si](C)(C)C	4222.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1OS(=O)(=O)O	4278.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1OS(=O)(=O)O	4239.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=C2)C(O)C(O)C1OS(=O)(=O)O[Si](C)(C)C	4239.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OS(=O)(=O)O	4280.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1OS(=O)(=O)O[Si](C)(C)C	4266.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1OS(=O)(=O)O	4189.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OS(=O)(=O)O[Si](C)(C)C	4202.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(OS(=O)(=O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	4179.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=CC(O[Si](C)(C)C)=C2)C=C1	4154.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(OS(=O)(=O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	4169.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2)C=C1	4174.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),4TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4151.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1OS(=O)(=O)O	4164.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1OS(=O)(=O)O[Si](C)(C)C	4166.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OS(=O)(=O)O	4171.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1OS(=O)(=O)O[Si](C)(C)C	4157.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1OS(=O)(=O)O[Si](C)(C)C	4120.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OS(=O)(=O)O	4198.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=C2)C(O[Si](C)(C)C)C(O)C1OS(=O)(=O)O[Si](C)(C)C	4187.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=C2)C(O)C(O[Si](C)(C)C)C1OS(=O)(=O)O[Si](C)(C)C	4154.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OS(=O)(=O)O	4152.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1OS(=O)(=O)O[Si](C)(C)C	4139.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1OS(=O)(=O)O[Si](C)(C)C	4121.3	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OS(=O)(=O)O[Si](C)(C)C	4101.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OS(=O)(=O)O[Si](C)(C)C	4132.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	4130.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C(O)C1OS(=O)(=O)O	4590.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(OS(=O)(=O)O)C(O)C3O)=C2)C=C1	4608.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(OS(=O)(=O)O)C(O)C2O)=C1	4582.7	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)OC(CO)C(OS(=O)(=O)O)C1O	4586.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)OC(CO)C1OS(=O)(=O)O	4586.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1C(CO)OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C1O	4580.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1OS(=O)(=O)O	4768.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4767.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(OS(=O)(=O)O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4773.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4756.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)OC(CO)C(OS(=O)(=O)O)C1O[Si](C)(C)C(C)(C)C	4769.9	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)OC(CO)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1O	4763.3	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)OC(CO)C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4754.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)C(O)C(O)C1OS(=O)(=O)O	4772.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1OS(=O)(=O)O	4778.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1OS(=O)(=O)O	4762.9	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C(O)C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4768.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(OS(=O)(=O)O)C(O)C3O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4806.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2)C=C1	4774.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(OS(=O)(=O)O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2)C=C1	4787.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2)C=C1	4780.3	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1OS(=O)(=O)O	4950.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4867.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C3O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4958.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(OS(=O)(=O)O)C(O)C3O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4968.9	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(OC3OC(CO)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C3O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4961.5	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2)C=C1	4928.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C2)C=C1	4902.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C2=CC(O)=CC(OC3OC(CO)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2)C=C1	4914.9	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4918.0	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4876.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(O)C=C2)=CC(OC2OC(CO)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4887.8	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1OS(=O)(=O)O	4925.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)OC(CO)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4885.2	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1OS(=O)(=O)O	4903.3	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(/C=C\C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4876.6	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1OS(=O)(=O)O	4935.3	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1OS(=O)(=O)O	4916.1	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)C(O)C(O)C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4904.4	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OS(=O)(=O)O	4917.9	Semi standard non polar	33892256
(Z)-Resveratrol 3-(4''-sulfoglucoside),3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(/C=C\C3=CC=C(O)C=C3)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4898.7	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 - (Z)-Resveratrol 3-(4''-sulfoglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zj4-4983500000-ecd4d5a19a287ca5ac82	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-Resveratrol 3-(4''-sulfoglucoside) GC-MS (3 TMS) - 70eV, Positive	splash10-00di-4443019000-c60a77d117c0a4f26de4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-Resveratrol 3-(4''-sulfoglucoside) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-Resveratrol 3-(4''-sulfoglucoside) 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 - (Z)-Resveratrol 3-(4''-sulfoglucoside) 10V, Positive-QTOF	splash10-004i-0191500000-d2a3d82b32dbbfdb23bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(4''-sulfoglucoside) 20V, Positive-QTOF	splash10-004i-0291000000-e99167caf4b17f1c81ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(4''-sulfoglucoside) 40V, Positive-QTOF	splash10-01ti-5890000000-4e1ebdfa25192824c159	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(4''-sulfoglucoside) 10V, Negative-QTOF	splash10-016r-0180900000-227ea03f9d84ef103413	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(4''-sulfoglucoside) 20V, Negative-QTOF	splash10-004i-1191100000-f91f9ab148e5f19618ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(4''-sulfoglucoside) 40V, Negative-QTOF	splash10-004i-2490000000-b4ff69f1f9c13d9f5bb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(4''-sulfoglucoside) 10V, Negative-QTOF	splash10-014i-0050900000-1a4d13fd8746b2afad81	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(4''-sulfoglucoside) 20V, Negative-QTOF	splash10-004i-0190000000-2968513c0938e88943ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(4''-sulfoglucoside) 40V, Negative-QTOF	splash10-004j-6590000000-7a6b33c0a8c915b92801	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(4''-sulfoglucoside) 10V, Positive-QTOF	splash10-00fu-0090500000-9cf15ecf921a0fe53764	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(4''-sulfoglucoside) 20V, Positive-QTOF	splash10-004i-1191200000-d6c56055266cc60fa766	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 3-(4''-sulfoglucoside) 40V, Positive-QTOF	splash10-004i-4590100000-e5badf43a561393a0d64	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016060

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752141

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (Z)-Resveratrol 3-(4''-sulfoglucoside) (HMDB0037076)

MOL for HMDB0037076 ((Z)-Resveratrol 3-(4''-sulfoglucoside))

3D MOL for HMDB0037076 ((Z)-Resveratrol 3-(4''-sulfoglucoside))

3D SDF for HMDB0037076 ((Z)-Resveratrol 3-(4''-sulfoglucoside))

3D-SDF for HMDB0037076 ((Z)-Resveratrol 3-(4''-sulfoglucoside))

PDB for HMDB0037076 ((Z)-Resveratrol 3-(4''-sulfoglucoside))

3D PDB for HMDB0037076 ((Z)-Resveratrol 3-(4''-sulfoglucoside))

SMILES for HMDB0037076 ((Z)-Resveratrol 3-(4''-sulfoglucoside))

INCHI for HMDB0037076 ((Z)-Resveratrol 3-(4''-sulfoglucoside))

Structure for HMDB0037076 ((Z)-Resveratrol 3-(4''-sulfoglucoside))

3D Structure for HMDB0037076 ((Z)-Resveratrol 3-(4''-sulfoglucoside))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra