Showing Compound Betavulgarin glucoside (FDB021114)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:29 UTC

Update date

2019-11-26 03:19:54 UTC

Primary ID

FDB021114

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Betavulgarin glucoside

Description

Betavulgarin glucoside belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Betavulgarin glucoside has been detected, but not quantified in, root vegetables. This could make betavulgarin glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Betavulgarin glucoside.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.71 g/L	ALOGPS
logP	0.78	ALOGPS
logP	0.23	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	112.1 m³·mol⁻¹	ChemAxon
Polarizability	45.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C23H22O11

IUPAC name

9-methoxy-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

InChI Identifier

InChI=1S/C23H22O11/c1-29-22-16-13(6-14-21(22)32-9-31-14)30-8-11(17(16)25)10-4-2-3-5-12(10)33-23-20(28)19(27)18(26)15(7-24)34-23/h2-6,8,15,18-20,23-24,26-28H,7,9H2,1H3

InChI Key

OJVQRMQOMTVQTL-UHFFFAOYSA-N

Isomeric SMILES

COC1=C2C(=O)C(=COC2=CC2=C1OCO2)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O

Average Molecular Weight

474.4142

Monoisotopic Molecular Weight

474.116211546

Classification

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzodioxole
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Pyran
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

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	C 58.23%; H 4.67%; O 37.10%	DFC
Melting Point	Mp 259-261°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Betavulgarin glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9303600000-62e96e465f10a9e68767	Spectrum
Predicted GC-MS	Betavulgarin glucoside, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-1244119000-3ac8717e72784a823475	Spectrum
Predicted GC-MS	Betavulgarin glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Betavulgarin glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-0047900000-8760d2e6a4b4a4884215	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-1189100000-0ac7b3e3b74c9251dbbc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02ua-2292000000-4c936b733f44fda7895e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0229-0105900000-d15df5fab1605096366d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2249400000-f348b133350eeba46b27	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9233000000-33165c7aaeff2c6a4604	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03k9-0009500000-dde1bb2b68ac16e912ac	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2119800000-555a15c6c60df26cc298	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01po-9154600000-6c30db3d765c8a9d9308	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-fbd933023572de11abf0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1319600000-66f3adbe35f434ad23b8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dj-5219100000-05a02c9979c71453874f	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

HMDB41215

CRC / DFC (Dictionary of Food Compounds) ID

GNB65-A:NLB21-V

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

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

No data available in table

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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 Betavulgarin glucoside (FDB021114)

Structure for FDB021114 (Betavulgarin glucoside)