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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:23 UTC
Update Date2018-03-12 22:07:29 UTC
HMDB IDHMDB0031336
Secondary Accession Numbers
  • HMDB31336
Metabolite Identification
Common Name(Z)-9-Cycloheptadecen-1-one
Description(Z)-9-Cycloheptadecen-1-one, also known as civetone or alpha-trans-civettone, belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety (Z)-9-Cycloheptadecen-1-one exists as a solid and is considered to be practically insoluble (in water) and relatively neutral. Within the cell, (Z)-9-cycloheptadecen-1-one is primarily located in the membrane (predicted from logP) (Z)-9-Cycloheptadecen-1-one has a sweet, animal, and clean taste.
Structure
Thumb
Synonyms
ValueSource
(9Z)-9-Cycloheptadecen-1-oneHMDB
9-Cycloheptadecen-1-oneHMDB
alpha-trans-CivettoneHMDB
cis-9-Cycloheptadecen-1-oneHMDB
cis-CivetoneHMDB
CivetoneHMDB
Cycloheptadeca-9-en-1-oneHMDB
FEMA 3425HMDB
ZibetonHMDB
Civetone, (Z)-isomerMeSH
Chemical FormulaC17H30O
Average Molecular Weight250.4195
Monoisotopic Molecular Weight250.229665582
IUPAC Name(9E)-cycloheptadec-9-en-1-one
Traditional Name(9E)-cycloheptadec-9-en-1-one
CAS Registry Number542-46-1
SMILES
O=C1CCCCCCC\C=C\CCCCCCC1
InChI Identifier
InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1+
InChI KeyZKVZSBSZTMPBQR-OWOJBTEDSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point32.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00016 g/LALOGPS
logP6.43ALOGPS
logP6.02ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity79.98 m³·mol⁻¹ChemAxon
Polarizability31.78 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0090000000-8016f64f545977151f87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-a4d5fea105bc894dc2e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-646c8a2d9543cc799df6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0090000000-5b06a61a8240350d79c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-11450ddf0cbfe5255608View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-11450ddf0cbfe5255608View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0090000000-44fa4abda5f8a2cf669eView in MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003400
KNApSAcK IDNot Available
Chemspider ID9509154
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11334208
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .