Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:40 UTC

Update Date

2022-03-07 02:52:36 UTC

HMDB ID

HMDB0030565

Secondary Accession Numbers

HMDB30565

Metabolite Identification

Common Name

(Z)-Resveratrol 4'-glucoside

Description

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

Structure

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


  Mrv0541 02241210102D          

 28 30  0  0  0  0            999 V2000
   -0.7142   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -3.3001    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
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0030565
     RDKit          3D
(Z)-Resveratrol 4'-glucoside
 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.4865    2.9727   -0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384    1.6739    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    0.6848   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    1.0142    0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -0.0089    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    0.3937    0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    0.4143   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    0.0326   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436    0.0893   -2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.5367   -1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    0.7057   -2.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102    0.5594   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    0.1609   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    0.6324   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821    0.2219    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2435    0.7035    0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   -0.7295    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -1.2379    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -2.1860    1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932   -0.7810   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    0.9183   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    0.8609    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087   -1.1212    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -0.8004    2.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -1.1914    1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434   -2.4934    1.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673   -0.6971    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593   -1.6165   -0.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788    3.1359    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8474    1.4095   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054    1.7274    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484    0.6970   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -0.3449   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.3266   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -0.2294   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    1.0023   -3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    0.7649   -3.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008    1.3829   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2931    1.5239    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9756   -1.0517    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857   -2.5486    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -1.2479   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    1.3322   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    1.1822    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -2.0489    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    0.1323    2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -0.5456    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7905   -2.4489    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3387   -0.6810    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397   -2.5288   -0.3390 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  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
 18 20  2  0
 10 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  7  1  0
 20 13  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
M  END


  Mrv0541 02241210102D          

 28 30  0  0  0  0            999 V2000
   -0.7142   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -3.3001    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
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030565

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O8/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/h1-9,16-26H,10H2/b2-1-

> <INCHI_KEY>
RUOKEYJFAJITAG-UPHRSURJSA-N

> <FORMULA>
C20H22O8

> <MOLECULAR_WEIGHT>
390.3839

> <EXACT_MASS>
390.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.17357142152679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
1.134322793

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <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>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030565
     RDKit          3D
(Z)-Resveratrol 4'-glucoside
 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.4865    2.9727   -0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384    1.6739    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    0.6848   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    1.0142    0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -0.0089    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    0.3937    0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    0.4143   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    0.0326   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436    0.0893   -2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.5367   -1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    0.7057   -2.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102    0.5594   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    0.1609   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    0.6324   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821    0.2219    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2435    0.7035    0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   -0.7295    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -1.2379    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -2.1860    1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932   -0.7810   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    0.9183   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    0.8609    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087   -1.1212    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -0.8004    2.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -1.1914    1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434   -2.4934    1.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673   -0.6971    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593   -1.6165   -0.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788    3.1359    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8474    1.4095   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054    1.7274    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484    0.6970   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -0.3449   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.3266   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -0.2294   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    1.0023   -3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    0.7649   -3.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008    1.3829   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2931    1.5239    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9756   -1.0517    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857   -2.5486    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -1.2479   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    1.3322   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    1.1822    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -2.0489    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    0.1323    2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -0.5456    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7905   -2.4489    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3387   -0.6810    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397   -2.5288   -0.3390 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  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
 18 20  2  0
 10 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  7  1  0
 20 13  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  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      -1.333  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.668   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.333   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.000   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.333   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.001   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.333   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.668   5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.333   7.700   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.001  -3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.333  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.668  -3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.000  -6.160   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.000  -7.700   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.001  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.333  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6   18                                                       
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   10   14                                                       
CONECT   16   14                                                            
CONECT   17   12                                                            
CONECT   18    7   19   21                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   22   25   27                                                  
CONECT   27   19   26   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0030565
HETATM    1  O1  UNL     1      -5.486   2.973  -0.040  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.838   1.674   0.385  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.816   0.685  -0.067  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.578   1.014   0.468  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.664  -0.009   0.219  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.367   0.394   0.499  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.280   0.414  -0.353  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.291   0.033  -1.653  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.844   0.089  -2.418  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.085   0.537  -1.932  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.179   0.706  -2.848  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.410   0.559  -2.592  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.992   0.161  -1.335  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.269   0.632  -0.995  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.982   0.222   0.094  1.00  0.00           C  
HETATM   16  O4  UNL     1       8.243   0.703   0.409  1.00  0.00           O  
HETATM   17  C13 UNL     1       6.416  -0.730   0.934  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.169  -1.238   0.663  1.00  0.00           C  
HETATM   19  O5  UNL     1       4.618  -2.186   1.510  1.00  0.00           O  
HETATM   20  C15 UNL     1       4.493  -0.781  -0.461  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.062   0.918  -0.613  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.913   0.861   0.166  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.009  -1.121   1.220  1.00  0.00           C  
HETATM   24  O6  UNL     1      -2.346  -0.800   2.404  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.468  -1.191   1.508  1.00  0.00           C  
HETATM   26  O7  UNL     1      -4.843  -2.493   1.822  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.267  -0.697   0.343  1.00  0.00           C  
HETATM   28  O8  UNL     1      -5.159  -1.616  -0.715  1.00  0.00           O  
HETATM   29  H1  UNL     1      -4.579   3.136   0.352  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.847   1.409  -0.016  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.905   1.727   1.492  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.748   0.697  -1.165  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.809  -0.345  -0.810  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.238  -0.327  -2.082  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.784  -0.229  -3.461  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.884   1.002  -3.905  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.130   0.765  -3.447  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.701   1.383  -1.670  1.00  0.00           H  
HETATM   39  H11 UNL     1       8.293   1.524   1.009  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.976  -1.052   1.790  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.686  -2.549   1.285  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.536  -1.248  -0.664  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.985   1.332  -0.180  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.994   1.182   1.199  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.595  -2.049   0.774  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.604   0.132   2.618  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.737  -0.546   2.388  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.791  -2.449   2.167  1.00  0.00           H  
HETATM   49  H21 UNL     1      -6.339  -0.681   0.631  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.040  -2.529  -0.339  1.00  0.00           H  
CONECT    1    2   29
CONECT    2    3   30   31
CONECT    3    4   27   32
CONECT    4    5
CONECT    5    6   23   33
CONECT    6    7
CONECT    7    8    8   22
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11   21
CONECT   11   12   12   36
CONECT   12   13   37
CONECT   13   14   14   20
CONECT   14   15   38
CONECT   15   16   17   17
CONECT   16   39
CONECT   17   18   40
CONECT   18   19   20   20
CONECT   19   41
CONECT   20   42
CONECT   21   22   22   43
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   49
CONECT   28   50
END

HMDB0030565
     RDKit          3D
(Z)-Resveratrol 4'-glucoside
 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.4865    2.9727   -0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384    1.6739    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    0.6848   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    1.0142    0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -0.0089    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    0.3937    0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    0.4143   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    0.0326   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436    0.0893   -2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.5367   -1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    0.7057   -2.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102    0.5594   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    0.1609   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    0.6324   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821    0.2219    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2435    0.7035    0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   -0.7295    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -1.2379    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -2.1860    1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932   -0.7810   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    0.9183   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    0.8609    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087   -1.1212    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -0.8004    2.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -1.1914    1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434   -2.4934    1.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673   -0.6971    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593   -1.6165   -0.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788    3.1359    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8474    1.4095   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054    1.7274    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484    0.6970   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -0.3449   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.3266   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -0.2294   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    1.0023   -3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    0.7649   -3.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008    1.3829   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2931    1.5239    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9756   -1.0517    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857   -2.5486    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -1.2479   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    1.3322   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    1.1822    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -2.0489    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    0.1323    2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -0.5456    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7905   -2.4489    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3387   -0.6810    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397   -2.5288   -0.3390 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  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
 18 20  2  0
 10 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  7  1  0
 20 13  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4',5-Trihydroxystilbene 4'-O-beta-D-glucopyranoside	HMDB
Resveratrol 4'-glucoside	HMDB
Resveratrol 4'-O-glucoside	HMDB
Resveratrol 4-beta-D-glucoside	HMDB
Resveratrol 4-glucoside	HMDB
Resveratroloside	HMDB
E.resveratroloside	MeSH
3,5,4'-Trihydroxystilbene-4'-O-beta-D-glucoside	MeSH
3,5,4'-Trihydroxystilbene-4'-O-glucoside	MeSH

Chemical Formula

C₂₀H₂₂O₈

Average Molecular Weight

390.3839

Monoisotopic Molecular Weight

390.13146768

IUPAC Name

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

Traditional Name

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

CAS Registry Number

38963-95-0

SMILES

OCC1OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H22O8/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/h1-9,16-26H,10H2/b2-1-

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030565)
Cytoplasm (HMDB: HMDB0030565)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030565)

Source

Endogenous

Endogenous (HMDB: HMDB0030565)

Plant

Plant (HMDB: HMDB0030565)

Exogenous

Food

Food (HMDB: HMDB0030565)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0030565)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	235 - 238 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.66 g/L	ALOGPS
logP	0.69	ALOGPS
logP	1.13	ChemAxon
logS	-2.8	ALOGPS
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	5	ChemAxon
Refractivity	99.6 m³·mol⁻¹	ChemAxon
Polarizability	39.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.116	30932474
DeepCCS	[M-H]-	188.758	30932474
DeepCCS	[M-2H]-	222.776	30932474
DeepCCS	[M+Na]+	197.972	30932474
AllCCS	[M+H]+	194.1	32859911
AllCCS	[M+H-H2O]+	191.3	32859911
AllCCS	[M+NH4]+	196.6	32859911
AllCCS	[M+Na]+	197.4	32859911
AllCCS	[M-H]-	189.9	32859911
AllCCS	[M+Na-2H]-	190.2	32859911
AllCCS	[M+HCOO]-	190.6	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.	4.24 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6048 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.39 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	100.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1468.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	197.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	123.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	96.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	388.3 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	366.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	401.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	720.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	371.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1084.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	241.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	343.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	239.9 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	71.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-Resveratrol 4'-glucoside	OCC1OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O	6168.5	Standard polar	33892256
(Z)-Resveratrol 4'-glucoside	OCC1OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O	4023.9	Standard non polar	33892256
(Z)-Resveratrol 4'-glucoside	OCC1OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O	4048.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-Resveratrol 4'-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O	3901.0	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)=C1	3908.1	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)OC(CO)C(O)C1O	3885.8	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C1O	3878.2	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O	3888.4	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O	3850.8	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1C(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)OC(CO)C(O)C1O[Si](C)(C)C	3862.5	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O[Si](C)(C)C	3847.0	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O	3886.7	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O	3871.1	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C	3882.1	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TMS,isomer #5	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	3834.4	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2)=C1	3811.2	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2)=C1	3793.1	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2)=C1	3823.4	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O[Si](C)(C)C)C1O	3857.0	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O	3780.4	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3759.6	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)=C1	3750.1	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)=C1	3765.3	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=C1	3765.3	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3803.7	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O	3796.8	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O	3771.6	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C	3784.5	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3816.5	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3839.5	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3820.1	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	3764.8	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	3761.9	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O	3748.7	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3715.6	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=C1	3737.0	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O	3731.8	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C	3749.2	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3744.7	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3760.0	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3741.3	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3819.8	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	3708.8	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3730.7	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3708.3	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3729.1	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3723.5	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3744.1	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,5TMS,isomer #5	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3673.3	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3729.4	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O	4164.1	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)=C1	4176.3	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)OC(CO)C(O)C1O	4161.8	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C1O	4162.1	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O	4167.5	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(O)C(O)C1O	4335.8	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4343.4	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4327.2	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4369.6	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4356.7	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4350.9	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4374.4	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2)=C1	4314.3	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=C1	4304.3	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4329.4	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4343.9	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(O)C(O)C1O	4531.6	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4521.1	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=C1	4456.4	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4467.6	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4476.9	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4486.0	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4481.3	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4476.2	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4468.9	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4481.8	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4485.7	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4469.1	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4541.4	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4526.5	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4669.3	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4682.4	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4604.8	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4678.8	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4680.5	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4613.4	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4633.6	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4605.9	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4635.5	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4664.3	Semi standard non polar	33892256
(Z)-Resveratrol 4'-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4670.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-Resveratrol 4'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pk9-9558000000-0af7fae4e33cde9dbe3f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-Resveratrol 4'-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-03di-4614029000-19f221dc313dd83619fe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-Resveratrol 4'-glucoside 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 4'-glucoside 10V, Positive-QTOF	splash10-004l-0195000000-a4d31d16e68a880eed3a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 4'-glucoside 20V, Positive-QTOF	splash10-004i-0390000000-1134adb65edc1c47d54c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 4'-glucoside 40V, Positive-QTOF	splash10-03fr-2890000000-cfbaf7f0315803ed159b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 4'-glucoside 10V, Negative-QTOF	splash10-002r-1279000000-77afcb0be40a58edb023	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 4'-glucoside 20V, Negative-QTOF	splash10-004i-1291000000-f66ee63dbe1510f89d74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 4'-glucoside 40V, Negative-QTOF	splash10-004i-3390000000-4af5e0b26cbfa9e3beac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 4'-glucoside 10V, Negative-QTOF	splash10-002r-0279000000-c05b8bfeaefa4c32c139	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 4'-glucoside 20V, Negative-QTOF	splash10-004i-4293000000-9389a0ceb4da537ec616	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 4'-glucoside 40V, Negative-QTOF	splash10-0694-1920000000-371c55d3e6ec9bde9595	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 4'-glucoside 10V, Positive-QTOF	splash10-004l-0595000000-7a905e9e0a04ed9b1933	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 4'-glucoside 20V, Positive-QTOF	splash10-00di-0195000000-e17fb4b7de2bd302aa3e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Resveratrol 4'-glucoside 40V, Positive-QTOF	splash10-0bwa-6973000000-21af2783c49f54e7ec2e	2021-09-23	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

FDB003500

KNApSAcK ID

C00015300

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

131751049

PDB ID

Not Available

ChEBI ID

175954

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 4'-glucoside (HMDB0030565)

MOL for HMDB0030565 ((Z)-Resveratrol 4'-glucoside)

3D MOL for HMDB0030565 ((Z)-Resveratrol 4'-glucoside)

3D SDF for HMDB0030565 ((Z)-Resveratrol 4'-glucoside)

3D-SDF for HMDB0030565 ((Z)-Resveratrol 4'-glucoside)

PDB for HMDB0030565 ((Z)-Resveratrol 4'-glucoside)

3D PDB for HMDB0030565 ((Z)-Resveratrol 4'-glucoside)

SMILES for HMDB0030565 ((Z)-Resveratrol 4'-glucoside)

INCHI for HMDB0030565 ((Z)-Resveratrol 4'-glucoside)

Structure for HMDB0030565 ((Z)-Resveratrol 4'-glucoside)

3D Structure for HMDB0030565 ((Z)-Resveratrol 4'-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra