Showing metabocard for 2-Nonanone (BMDB0063669)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-02-10 19:45:29 UTC
Update Date2020-04-22 15:54:37 UTC
BMDB IDBMDB0063669
Secondary Accession Numbers
  • BMDB63669
Metabolite Identification
Common Name2-Nonanone
Description2-Nonanone, also known as beta-nonanone or N-C7H15COCH3, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-nonanone is considered to be an oxygenated hydrocarbon. 2-Nonanone exists in all living species, ranging from bacteria to plants to humans. 2-Nonanone, with regard to humans, has been found to be associated with several diseases such as crohn's disease, nonalcoholic fatty liver disease, and ulcerative colitis; 2-nonanone has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on 2-Nonanone.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
beta-NonanoneChEBI
Heptyl methyl ketoneChEBI
Methyl heptyl ketoneChEBI
Methyl N-heptyl ketoneChEBI
N-C7H15COCH3ChEBI
NONANONE-2ChEBI
NSC 14760ChEBI
b-NonanoneGenerator
Β-nonanoneGenerator
Nonan-2-oneHMDB
2-NonanoneChEBI
Chemical FormulaC9H18O
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
IUPAC Namenonan-2-one
Traditional Name2-nonanone
CAS Registry NumberNot Available
SMILES
CCCCCCCC(C)=O
InChI Identifier
InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3
InChI KeyVKCYHJWLYTUGCC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.08ALOGPS
logP3.03ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.83 m³·mol⁻¹ChemAxon
Polarizability18.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Muscle
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MuscleDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0031266
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003308
KNApSAcK IDC00029463
Chemspider ID12632
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNonanone
METLIN IDNot Available
PubChem Compound13187
PDB IDNot Available
ChEBI ID77927
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available