ChemFOnt: Showing chemical card for L-alpha-amino-epsilon-keto-pimelate (CFc000283923)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:38 UTC

Chemfont ID

CFc000283923

Molecule Identification

Common Name

L-alpha-amino-epsilon-keto-pimelate

Definition

L-alpha-amino-epsilon-keto-pimelate belongs to alpha amino acids and derivatives class of compounds. Those are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. L-alpha-amino-epsilon-keto-pimelate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). L-alpha-amino-epsilon-keto-pimelate can be found in a number of food items such as star fruit, cottonseed, black-eyed pea, and longan, which makes L-alpha-amino-epsilon-keto-pimelate a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
L-Α-amino-ε-keto-pimelic acid	Generator

Chemical Formula

C₇H₇NO₅

Average Molecular Weight

185.136

Monoisotopic Molecular Weight

185.032970909

IUPAC Name

(1,5-dicarboxylato-5-oxopentyl)azaniumyl

Traditional Name

(1,5-dicarboxylato-5-oxopentyl)ammonio

CAS Registry Number

Not Available

SMILES

[N+]C(CCCC(=O)C([O-])=O)C([O-])=O

InChI Identifier

InChI=1S/C7H9NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3H2,(H,10,11)(H,12,13)/q+1/p-2

InChI Key

SEPMYZAQBRGUCD-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Medium-chain keto acid
Amino fatty acid
Alpha-keto acid
Dicarboxylic acid or derivatives
Keto acid
Fatty acyl
Ketone
Carboxylic acid salt
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic salt
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.41 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	1.54	ChemAxon
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	120.39 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	61.39 m³·mol⁻¹	ChemAxon
Polarizability	16.01 Å³	ChemAxon
Number of Rings	0	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030976

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 L-alpha-amino-epsilon-keto-pimelate (CFc000283923)

MOL for CFc000283923 (L-alpha-amino-epsilon-keto-pimelate)

3D MOL for CFc000283923 (L-alpha-amino-epsilon-keto-pimelate)

3D SDF for CFc000283923 (L-alpha-amino-epsilon-keto-pimelate)

3D-SDF for CFc000283923 (L-alpha-amino-epsilon-keto-pimelate)

PDB for CFc000283923 (L-alpha-amino-epsilon-keto-pimelate)

3D PDB for CFc000283923 (L-alpha-amino-epsilon-keto-pimelate)

SMILES for CFc000283923 (L-alpha-amino-epsilon-keto-pimelate)

INCHI for CFc000283923 (L-alpha-amino-epsilon-keto-pimelate)

Structure for CFc000283923 (L-alpha-amino-epsilon-keto-pimelate)

3D Structure for CFc000283923 (L-alpha-amino-epsilon-keto-pimelate)