AFCDB: Isobetanin (FDB000786)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:42 UTC

Update date

2019-08-01 18:41:39 UTC

Primary ID

FDB000786

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isobetanin

Description

Betanin belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots. Betanin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Betanin.

CAS Number

7659-95-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Not Available

Chemical Formula

C24H26N2O13

IUPAC name

InChI Identifier

InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)

InChI Key

DHHFDKNIEVKVKS-UHFFFAOYSA-N

Isomeric SMILES

OCC1OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3\CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1O

Average Molecular Weight

550.4688

Monoisotopic Molecular Weight

550.143488928

Classification

Description

Belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Betalains

Sub Class

Betacyanins and derivatives

Direct Parent

Betacyanins and derivatives

Alternative Parents

Substituents

Betacyanin
Phenolic glycoside
Indolecarboxylic acid derivative
Indolecarboxylic acid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Tricarboxylic acid or derivatives
Indole or derivatives
Tetrahydropyridine
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monosaccharide
Oxane
Hydropyridine
Amino acid
Amino acid or derivatives
Secondary alcohol
Shiff base
Carboxylic acid salt
Acetal
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Enamine
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Polyol
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic salt
Carbonyl group
Alcohol
Organic zwitterion
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Primary alcohol
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glycoside (CHEBI:3080 )
betalain (CHEBI:3080 )
Betacyanins (C08540 )

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 52.37%; H 4.76%; N 5.09%; O 37.78%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Not Available

NMR

Not Available

External Links

ChemSpider ID

3678684

ChEMBL ID

Not Available

KEGG Compound ID

C08540

Pubchem Compound ID

4480716

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

709

DrugBank ID

Not Available

HMDB ID

HMDB29408

CRC / DFC (Dictionary of Food Compounds) ID

BCX92-K:BHH52-F

EAFUS ID

Not Available

Dr. Duke ID

ISOBETANIN

BIGG ID

Not Available

KNApSAcK ID

C00001593

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
pigment	26130	An endogenous molecular entity that results in a colour of an organism as the consequence of the selective absorption of light.	DUKE

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

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Isobetanin (FDB000786)

Structure for FDB000786 (Isobetanin)