ChemFOnt: Showing chemical card for Glutamic acid-betaxanthin (CFc000284199)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:38:09 UTC

Chemfont ID

CFc000284199

Molecule Identification

Common Name

Glutamic acid-betaxanthin

Definition

(2S)-4-[(E)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2S)-4-[(E)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-4-[(e)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylate	Generator

Chemical Formula

C₁₄H₁₆N₂O₈

Average Molecular Weight

340.288

Monoisotopic Molecular Weight

340.090665483

IUPAC Name

(2S)-4-[(E)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Traditional Name

(2S)-4-[(E)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

CAS Registry Number

None

SMILES

OC(=O)CC[C@H](N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,15H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b4-3+/t8-,10-/m0/s1

InChI Key

HWOAHVAPMFFSAN-PVXSWLFQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Tetracarboxylic acid or derivatives
Alpha-amino acid
L-alpha-amino acid
Dihydropyridinecarboxylic acid derivative
Amino fatty acid
Dihydropyridine
Hydropyridine
Fatty acyl
Amino acid
Ketimine
Allylamine
Carboxylic acid
Secondary aliphatic amine
Enamine
Azacycle
Organoheterocyclic compound
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Carbonyl group
Imine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Amine
Organic oxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0304683)

Food

Vegetable

Leaf vegetable

Swiss chard (FooDB: FOOD00237)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	0.07	ALOGPS
logP	-2.8	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	1.08	ChemAxon
pKa (Strongest Basic)	9.08	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	173.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	78.07 m³·mol⁻¹	ChemAxon
Polarizability	32.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0304683

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB097286

KNApSAcK ID

Not Available

Chemspider ID

4444630

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-betaxanthin (CFc000284199)

MOL for CFc000284199 (Glutamic acid-betaxanthin)

3D MOL for CFc000284199 (Glutamic acid-betaxanthin)

3D SDF for CFc000284199 (Glutamic acid-betaxanthin)

3D-SDF for CFc000284199 (Glutamic acid-betaxanthin)

PDB for CFc000284199 (Glutamic acid-betaxanthin)

3D PDB for CFc000284199 (Glutamic acid-betaxanthin)

SMILES for CFc000284199 (Glutamic acid-betaxanthin)

INCHI for CFc000284199 (Glutamic acid-betaxanthin)

Structure for CFc000284199 (Glutamic acid-betaxanthin)

3D Structure for CFc000284199 (Glutamic acid-betaxanthin)