Showing Compound Genistein 4'-glucuronide-7-sulfate (FDB093712)

Record Information

Version

1.0

Creation date

2019-10-16 14:27:39 UTC

Update date

2019-10-16 14:27:39 UTC

Primary ID

FDB093712

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Genistein 4'-glucuronide-7-sulfate

Description

Genistein 4'-glucuronide-7-sulfate belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on Genistein 4'-glucuronide-7-sulfate.

CAS Number

Not Available

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{4-[5-hydroxy-4-oxo-7-(sulfooxy)-4H-chromen-3-yl]phenoxy}oxane-2-carboxylate	HMDB
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{4-[5-hydroxy-4-oxo-7-(sulphooxy)-4H-chromen-3-yl]phenoxy}oxane-2-carboxylate	HMDB
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{4-[5-hydroxy-4-oxo-7-(sulphooxy)-4H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid	HMDB
Genistein 4'-glucuronide-7-sulfuric acid	Generator
Genistein 4'-glucuronide-7-sulphate	Generator
Genistein 4'-glucuronide-7-sulphuric acid	Generator

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.13 g/L	ALOGPS
logP	0.54	ALOGPS
logP	-1.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.58 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.69 m³·mol⁻¹	ChemAxon
Polarizability	47.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C21H18O14S

IUPAC name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-7-(sulfooxy)-4H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid

InChI Identifier

InChI=1S/C21H18O14S/c22-12-5-10(35-36(29,30)31)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)33-21-18(26)16(24)17(25)19(34-21)20(27)28/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/t16-,17-,18+,19-,21+/m0/s1

InChI Key

SQCSMLZKGFBVFL-ZFORQUDYSA-N

Isomeric SMILES

[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=CC(OS(O)(=O)=O)=CC(O)=C3C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

Average Molecular Weight

526.42

Monoisotopic Molecular Weight

526.041726434

Classification

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-4p-o-glycoside
Isoflavonoid o-glycoside
Hydroxyisoflavonoid
Isoflavone
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Chromone
Arylsulfate
Benzopyran
1-benzopyran
Phenol ether
Phenoxy compound
Pyranone
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Sulfate-ester
Sulfuric acid monoester
Fatty acyl
Pyran
Oxane
Hydroxy acid
Monocyclic benzene moiety
Monosaccharide
Sulfuric acid ester
Benzenoid
Heteroaromatic compound
Vinylogous acid
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Foods

Nuts and legumes:

Legumes:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009010000-fdb0b0e53901ab32e7cb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-005a-0116920000-a6a3c2248224e4ece893	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-2019310000-91b5dbec4076b8476df0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004j-0109080000-0659f4a32802f82d48c5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-3109110000-c48759e8f543a206acf6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-8269300000-709889d866ababb36145	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

FOBI:030541

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Genistein 4'-glucuronide-7-sulfate (FDB093712)

Structure for FDB093712 (Genistein 4'-glucuronide-7-sulfate)