Showing metabocard for 2-Keto-6-aminocaproate (BMDB0012151)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:33:14 UTC
Update Date2020-04-22 15:48:44 UTC
BMDB IDBMDB0012151
Secondary Accession Numbers
  • BMDB12151
Metabolite Identification
Common Name2-Keto-6-aminocaproate
Description2-Keto-6-aminocaproate, also known as 6-amino-2-oxohexanoate or 2-oxo-6-aminocaproic acid, belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 2-Keto-6-aminocaproate exists in all living organisms, ranging from bacteria to humans. Based on a literature review very few articles have been published on 2-Keto-6-aminocaproate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-oxo-6-AminocaproateChEBI
6-Amino-2-oxohexanoateChEBI
2-oxo-6-Aminocaproic acidGenerator
6-Amino-2-oxohexanoic acidGenerator
2-Keto-6-aminocaproic acidGenerator
2-keto-6-amino-CaproateHMDB
2-keto-6-amino-Caproic acidHMDB
2-oxo-6-AminohexanoateHMDB
2-oxo-6-Aminohexanoic acidHMDB
alpha-keto-epsilon-AminocaproateHMDB
alpha-keto-epsilon-Aminocaproic acidHMDB
alpha-keto-epsilon-AminohexanoateHMDB
alpha-keto-epsilon-Aminohexanoic acidHMDB
alpha-KetolysineHMDB
Chemical FormulaC6H11NO3
Average Molecular Weight145.1564
Monoisotopic Molecular Weight145.073893223
IUPAC Name6-amino-2-oxohexanoic acid
Traditional Name6-amino-2-oxohexanoic acid
CAS Registry NumberNot Available
SMILES
NCCCCC(=O)C(O)=O
InChI Identifier
InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)
InChI KeyGWENQMVPLJAMAE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassMedium-chain keto acids and derivatives
Direct ParentMedium-chain keto acids and derivatives
Alternative Parents
Substituents
  • Medium-chain keto acid
  • Amino fatty acid
  • Alpha-keto acid
  • Fatty acyl
  • Alpha-hydroxy ketone
  • Amino acid
  • Amino acid or derivatives
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Amine
  • Primary amine
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.3ALOGPS
logP-2.2ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)3.24ChemAxon
pKa (Strongest Basic)10.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.4 m³·mol⁻¹ChemAxon
Polarizability14.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012151
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028808
KNApSAcK IDNot Available
Chemspider ID388981
KEGG Compound IDC03239
BioCyc ID2-KETO-6-AMINO-CAPROATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439954
PDB IDNot Available
ChEBI ID17534
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available