ContaminantDB: 5-Amino-2-oxopentanoic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 07:11:49 UTC

Update Date

2016-11-09 01:21:25 UTC

Accession Number

CHEM036059

Identification

Common Name

5-Amino-2-oxopentanoic acid

Class

Small Molecule

Description

5-Amino-2-oxopentanoic acid, also known as 5-amino-2-oxopentanoic acid or 5-amino-2-oxopentanoic acid, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. 5-Amino-2-oxopentanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 5-Amino-2-oxopentanoic acid exists in all living organisms, ranging from bacteria to humans. 5-Amino-2-oxopentanoic acid can be biosynthesized from D-ornithine; which is mediated by the enzyme D-amino-acid oxidase. In cattle, 5-amino-2-oxopentanoic acid is involved in the metabolic pathway called the D-arginine and D-ornithine metabolism pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-oxo-5-Amino-pentanoate	ChEBI
2-oxo-5-Aminopentanoate	ChEBI
2-oxo-5-Aminovalerate	ChEBI
5-Amino-2-oxopentanoate	ChEBI
5-Amino-2-oxovaleric acid	ChEBI
alpha-Keto-delta-aminopentanoate	ChEBI
2-oxo-5-Amino-pentanoic acid	Generator
2-oxo-5-Aminopentanoic acid	Generator
2-oxo-5-Aminovaleric acid	Generator
5-Amino-2-oxovalerate	Generator
a-Keto-delta-aminopentanoate	Generator
a-Keto-delta-aminopentanoic acid	Generator
alpha-Keto-delta-aminopentanoic acid	Generator
Α-keto-δ-aminopentanoate	Generator
Α-keto-δ-aminopentanoic acid	Generator
a-Keto-δ-aminopentanoate	HMDB
a-Keto-δ-aminopentanoic acid	HMDB

Chemical Formula

C₅H₉NO₃

Average Molecular Mass

131.130 g/mol

Monoisotopic Mass

131.058 g/mol

CAS Registry Number

Not Available

IUPAC Name

5-amino-2-oxopentanoic acid

Traditional Name

5-amino-2-oxopentanoic acid

SMILES

NCCCC(=O)C(O)=O

InChI Identifier

InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)

InChI Key

BWHGMFYTDQEALD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Short-chain keto acids and derivatives

Direct Parent

Short-chain keto acids and derivatives

Alternative Parents

Substituents

Short-chain keto acid
Alpha-keto acid
Gamma-aminoketone
Alpha-hydroxy ketone
Amino acid or derivatives
Amino acid
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-oxo monocarboxylic acid (CHEBI:49268 )
delta-amino acid (CHEBI:49268 )
Oxo fatty acids (C01110 )
Oxo fatty acids (LMFA01060169 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	56.1 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-2.6	ChemAxon
logS	-0.37	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	9.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.39 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	30.8 m³·mol⁻¹	ChemAxon
Polarizability	12.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-4f2ab9a8ceda96ab2b3d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fk9-9600000000-ff46e8c1649cc828f7b0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02u1-4900000000-e6f994d6e834039502b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02td-9300000000-e8e8edb03b7aaff8ee8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-5b1e326206ccaec9c5d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-3900000000-680079416681a6d56931	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01qi-9500000000-56702f30bf4675c2b75a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05nf-9000000000-7a44c7ada571fc80c95b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9200000000-b31fe2b03dd6d43aaf76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01bd-9000000000-ca1b69887ff2e7d07f6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-f6e5fdeca83cd716bca7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-223ace0a9362994292ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9200000000-72f5d31ad31e1076f60b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-6915b5779a08500cd58e	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0006272

FooDB ID

FDB023870

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

36830

BioCyc ID

5-AMINO-2-OXOPENTANOATE

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

M2MDB004927

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

5-Amino-2-oxopentanoic acid (CHEM036059)

Structure for CHEM036059: 5-Amino-2-oxopentanoic acid