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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:36:02 UTC
Update Date2023-02-21 17:29:36 UTC
HMDB IDHMDB0059906
Secondary Accession Numbers
  • HMDB59906
Metabolite Identification
Common NameMegastigmatrienone
DescriptionMegastigmatrienone belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Megastigmatrienone is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC13H18O
Average Molecular Weight190.2814
Monoisotopic Molecular Weight190.135765198
IUPAC Name4-[(1E)-buta-1,3-dien-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one
Traditional Name4-[(1E)-buta-1,3-dien-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one
CAS Registry NumberNot Available
SMILES
[H]\C(C=C)=C(\[H])C1C(C)=CC(=O)CC1(C)C
InChI Identifier
InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8,12H,1,9H2,2-4H3/b7-6+
InChI KeyYKVWPZJHENXDAJ-VOTSOKGWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5375190
PDB IDNot Available
ChEBI ID88770
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available