ChemFOnt: Showing chemical card for Beta-Citryl-L-glutamic acid (CFc000008253)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:54:56 UTC

Chemfont ID

CFc000008253

Molecule Identification

Common Name

Beta-Citryl-L-glutamic acid

Definition

beta-Citryl-L-glutamic acid (beta-CG) is a derivative of glutamic acid. beta-CG which is known to occur in the brain, have been isolated from human urine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
b-Citryl-L-glutamate	Generator
b-Citryl-L-glutamic acid	Generator
beta-Citryl-L-glutamate	Generator
Β-citryl-L-glutamate	Generator
Β-citryl-L-glutamic acid	Generator
3-(((1,3-Dicarboxypropyl)amino)carbonyl)-3-hydroxy-pentanedioate	HMDB
3-(((1,3-Dicarboxypropyl)amino)carbonyl)-3-hydroxy-pentanedioic acid	HMDB
beta-Citrylglutamic acid	HMDB
2-{[3-carboxy-2-(carboxymethyl)-1,2-dihydroxypropylidene]amino}pentanedioate	Generator

Chemical Formula

C₁₁H₁₅NO₁₀

Average Molecular Weight

321.2375

Monoisotopic Molecular Weight

321.069595705

IUPAC Name

2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acid

Traditional Name

2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acid

CAS Registry Number

69281-09-0

SMILES

OC(=O)CCC(NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)

InChI Key

GAQNUGISBQJMKO-UHFFFAOYSA-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
N-acyl-alpha-amino acid
Tetracarboxylic acid or derivatives
N-acyl-alpha amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Tertiary alcohol
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0013220)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	39.5 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-2.2	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	198.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	63.71 m³·mol⁻¹	ChemAxon
Polarizability	27.47 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0013220

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029339

KNApSAcK ID

Not Available

Chemspider ID

19992713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21125622

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Beta-Citryl-L-glutamic acid (CFc000008253)

MOL for CFc000008253 (Beta-Citryl-L-glutamic acid)

3D MOL for CFc000008253 (Beta-Citryl-L-glutamic acid)

3D SDF for CFc000008253 (Beta-Citryl-L-glutamic acid)

3D-SDF for CFc000008253 (Beta-Citryl-L-glutamic acid)

PDB for CFc000008253 (Beta-Citryl-L-glutamic acid)

3D PDB for CFc000008253 (Beta-Citryl-L-glutamic acid)

SMILES for CFc000008253 (Beta-Citryl-L-glutamic acid)

INCHI for CFc000008253 (Beta-Citryl-L-glutamic acid)

Structure for CFc000008253 (Beta-Citryl-L-glutamic acid)

3D Structure for CFc000008253 (Beta-Citryl-L-glutamic acid)