Showing metabocard for (S)-5-Amino-3-oxohexanoate (BMDB0012131)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:32:55 UTC
Update Date2020-04-22 15:48:38 UTC
BMDB IDBMDB0012131
Secondary Accession Numbers
  • BMDB12131
Metabolite Identification
Common Name(S)-5-Amino-3-oxohexanoate
Description(S)-5-Amino-3-oxohexanoate 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 (S)-5-Amino-3-oxohexanoate exists in all living organisms, ranging from bacteria to humans. Based on a literature review very few articles have been published on (S)-5-Amino-3-oxohexanoate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(S)-5-Amino-3-oxohexanoic acidGenerator
(S)-5-amino-3-oxo-Hexanoic acidChEBI, HMDB
(S)-5-amino-3-oxo-HexanoateGenerator, HMDB
3-keto-5-AminohexanoateHMDB, MeSH
3-keto-5-Aminohexanoic acidHMDB
5-amino-3-OxohexanoateHMDB
5-amino-3-Oxohexanoic acidHMDB
(S)-5-Amino-3-oxohexanoateChEBI
3-oxo-5S-Amino-hexanoateGenerator, HMDB
Chemical FormulaC6H11NO3
Average Molecular Weight145.1564
Monoisotopic Molecular Weight145.073893223
IUPAC Name(5S)-5-amino-3-oxohexanoic acid
Traditional Name(S)-5-amino-3-oxohexanoic acid
CAS Registry Number19355-90-9
SMILES
C[C@H](N)CC(=O)CC(O)=O
InChI Identifier
InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
InChI KeyFAASBXNEOGMQHS-BYPYZUCNSA-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
  • Beta-keto acid
  • Beta-aminoketone
  • Beta-hydroxy ketone
  • 1,3-dicarbonyl compound
  • Fatty acyl
  • Amino acid or derivatives
  • Amino acid
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Organooxygen compound
  • Primary amine
  • Organic oxide
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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-2.4ALOGPS
logP-2.5ChemAxon
logS-0.35ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)9.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.02 m³·mol⁻¹ChemAxon
Polarizability14.24 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 IDHMDB0012131
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028795
KNApSAcK IDNot Available
Chemspider ID389084
KEGG Compound IDC03656
BioCyc IDCPD-159
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440077
PDB IDKMH
ChEBI ID27713
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available