Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:23 UTC
Update Date2022-03-07 02:52:55 UTC
HMDB IDHMDB0031336
Secondary Accession Numbers
  • HMDB31336
Metabolite Identification
Common Name(Z)-9-Cycloheptadecen-1-one
Description(Z)-9-Cycloheptadecen-1-one 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 is a sweet, animal, and clean tasting compound. Based on a literature review very few articles have been published on (Z)-9-Cycloheptadecen-1-one.
Structure
Data?1563862111
Synonyms
ValueSource
(9Z)-9-Cycloheptadecen-1-oneHMDB
9-Cycloheptadecen-1-oneHMDB, MeSH
alpha-trans-CivettoneHMDB
cis-9-Cycloheptadecen-1-oneHMDB
cis-CivetoneHMDB
CivetoneHMDB, MeSH
Cycloheptadeca-9-en-1-oneHMDB
FEMA 3425HMDB
ZibetonHMDB
Civetone, (Z)-isomerMeSH, HMDB
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
Description 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
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point32.5 °CNot Available
Boiling Point342.00 to 343.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.096 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.310The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+164.8431661259
DarkChem[M-H]-163.33431661259
DeepCCS[M+H]+167.79930932474
DeepCCS[M-H]-165.44130932474
DeepCCS[M-2H]-200.53130932474
DeepCCS[M+Na]+175.25630932474
AllCCS[M+H]+163.232859911
AllCCS[M+H-H2O]+159.632859911
AllCCS[M+NH4]+166.532859911
AllCCS[M+Na]+167.532859911
AllCCS[M-H]-168.932859911
AllCCS[M+Na-2H]-169.632859911
AllCCS[M+HCOO]-170.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-9-Cycloheptadecen-1-oneO=C1CCCCCCC\C=C\CCCCCCC12362.3Standard polar33892256
(Z)-9-Cycloheptadecen-1-oneO=C1CCCCCCC\C=C\CCCCCCC11971.9Standard non polar33892256
(Z)-9-Cycloheptadecen-1-oneO=C1CCCCCCC\C=C\CCCCCCC12053.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(Z)-9-Cycloheptadecen-1-one,1TMS,isomer #1C[Si](C)(C)OC1=CCCCCCC/C=C/CCCCCCC12144.8Semi standard non polar33892256
(Z)-9-Cycloheptadecen-1-one,1TMS,isomer #1C[Si](C)(C)OC1=CCCCCCC/C=C/CCCCCCC12121.7Standard non polar33892256
(Z)-9-Cycloheptadecen-1-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCCCCCC/C=C/CCCCCCC12384.1Semi standard non polar33892256
(Z)-9-Cycloheptadecen-1-one,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CCCCCCC/C=C/CCCCCCC12257.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-9-Cycloheptadecen-1-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0090000000-8016f64f545977151f872017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-9-Cycloheptadecen-1-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 10V, Positive-QTOFsplash10-0udi-0090000000-a4d5fea105bc894dc2e02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 20V, Positive-QTOFsplash10-0udi-0090000000-646c8a2d9543cc799df62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 40V, Positive-QTOFsplash10-001i-0090000000-5b06a61a8240350d79c62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 10V, Negative-QTOFsplash10-0002-0090000000-11450ddf0cbfe52556082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 20V, Negative-QTOFsplash10-0002-0090000000-11450ddf0cbfe52556082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 40V, Negative-QTOFsplash10-0002-0090000000-44fa4abda5f8a2cf669e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 10V, Negative-QTOFsplash10-0002-0090000000-ae3c6075e885385643852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 20V, Negative-QTOFsplash10-0002-0090000000-ae3c6075e885385643852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 40V, Negative-QTOFsplash10-0002-0090000000-5c2573a039e66d08fcac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 10V, Positive-QTOFsplash10-0f89-0090000000-05e46aadc511bcecd7fc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 20V, Positive-QTOFsplash10-001i-0090000000-3ef818968028ca53d3222021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-9-Cycloheptadecen-1-one 40V, Positive-QTOFsplash10-001i-0090000000-934e9e2e853f29cc4c4e2021-09-25Wishart LabView Spectrum
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
FooDB 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 ID172492
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003591
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.. .