ContaminantDB: (E)-Resveratrol 3-(6''-sulfoglucoside)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 02:05:27 UTC

Update Date

2016-11-09 01:19:07 UTC

Accession Number

CHEM030699

Identification

Common Name

(E)-Resveratrol 3-(6''-sulfoglucoside)

Class

Small Molecule

Description

(Z)-Resveratrol 3-(6''-sulfoglucopyranoside) is found in green vegetables. (Z)-Resveratrol 3-(6''-sulfoglucopyranoside) is a constituent of Polygonum cuspidatum (Japanese knotweed).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-Resveratrol 3-(6''-sulphoglucopyranoside)	Generator
[(3,4,5-Trihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxan-2-yl)methoxy]sulfonate	Generator
[(3,4,5-Trihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxan-2-yl)methoxy]sulphonate	Generator
[(3,4,5-Trihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxan-2-yl)methoxy]sulphonic acid	Generator
(e)-Resveratrol 3-(6''-sulphoglucoside)	Generator

Chemical Formula

C₂₀H₂₂O₁₁S

Average Molecular Mass

470.447 g/mol

Monoisotopic Mass

470.088 g/mol

CAS Registry Number

Not Available

IUPAC Name

[(3,4,5-trihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxan-2-yl)methoxy]sulfonic acid

Traditional Name

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

SMILES

OC1C(COS(O)(=O)=O)OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C1O

InChI Identifier

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

InChI Key

WOXRJKNGYKAHCY-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
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
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.25 g/L	ALOGPS
logP	0.14	ALOGPS
logP	-0.71	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.7	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	44.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h09-4971400000-bc48cd4dfdcaf6f3e46f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00di-4431019000-d850afdd91be344b3e83	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0191500000-59926bd47307cf9caef4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0291000000-8bbe7deb18e7de3d5f74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ta-1960000000-2cba6c30703927bbf463	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-1190800000-906ec518403c411ce9b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2190100000-2df79690d825db585101	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-4490000000-e41639ddeb938cdd9298	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090300000-a8fab171de81a8b2f181	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0290000000-bb3e15551e85d561eb3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9440000000-61c853c5af1e31e265da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00b9-0090400000-73d95dd304db3ea4bf04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0592000000-d3401e9ebe59e7f83521	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0059-4790100000-9000fac5cc5e682c07c9	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0037077

FooDB ID

FDB016061

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

131752142

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

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

(E)-Resveratrol 3-(6''-sulfoglucoside) (CHEM030699)

Structure for CHEM030699: (E)-Resveratrol 3-(6''-sulfoglucoside)