ChemFOnt: Showing chemical card for glutamic acid betaine (CFc000284077)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:55 UTC

Chemfont ID

CFc000284077

Molecule Identification

Common Name

glutamic acid betaine

Definition

5-hydroxy-3-(2-hydroxy-4-{[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[3,2-g]chromen-4-one 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 5-hydroxy-3-(2-hydroxy-4-{[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[3,2-g]chromen-4-one.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₁H₃₄O₁₁

Average Molecular Weight

582.602

Monoisotopic Molecular Weight

582.210111915

IUPAC Name

5-hydroxy-3-(2-hydroxy-4-{[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[3,2-g]chromen-4-one

Traditional Name

5-hydroxy-3-(2-hydroxy-4-{[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)pyrano[3,2-g]chromen-4-one

CAS Registry Number

None

SMILES

CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC=C(C2=O)C1=C(O)C=C(OC2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C1

InChI Identifier

InChI=1S/C31H34O11/c1-14(2)5-7-18-28-17(9-10-31(3,4)42-28)23(34)22-24(35)19(13-39-29(18)22)16-8-6-15(11-20(16)33)40-30-27(38)26(37)25(36)21(12-32)41-30/h5-6,8-11,13,21,25-27,30,32-34,36-38H,7,12H2,1-4H3/t21-,25-,26+,27-,30?/m0/s1

InChI Key

SMNRYOJOGLARRH-YYUPDQRMSA-N

Chemical Taxonomy

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

6-prenylated isoflavanone
Isoflavonoid-4p-o-glycoside
Isoflavonoid o-glycoside
Hydroxyisoflavonoid
Isoflavone
Phenolic glycoside
Pyranochromene
2,2-dimethyl-1-benzopyran
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0304561)

Food

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.092 g/L	ALOGPS
logP	2.77	ALOGPS
logP	3.44	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	152.46 m³·mol⁻¹	ChemAxon
Polarizability	61.36 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0304561

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093500

KNApSAcK ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for glutamic acid betaine (CFc000284077)

MOL for CFc000284077 (glutamic acid betaine)

3D MOL for CFc000284077 (glutamic acid betaine)

3D SDF for CFc000284077 (glutamic acid betaine)

3D-SDF for CFc000284077 (glutamic acid betaine)

PDB for CFc000284077 (glutamic acid betaine)

3D PDB for CFc000284077 (glutamic acid betaine)

SMILES for CFc000284077 (glutamic acid betaine)

INCHI for CFc000284077 (glutamic acid betaine)

Structure for CFc000284077 (glutamic acid betaine)

3D Structure for CFc000284077 (glutamic acid betaine)