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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 12:15:21 UTC
Update Date2021-09-24 12:15:21 UTC
HMDB IDHMDB0304765
Secondary Accession NumbersNone
Metabolite Identification
Common Namecis-15-Octadecenoic acid
Descriptionoctadec-15-enoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on octadec-15-enoic acid.
Structure
Thumb
Synonyms
ValueSource
Octadec-15-enoateGenerator
cis-15-OctadecenoateGenerator
Chemical FormulaC18H34O2
Average Molecular Weight282.468
Monoisotopic Molecular Weight282.255880335
IUPAC Nameoctadec-15-enoic acid
Traditional Nameoctadec-15-enoic acid
CAS Registry NumberNot Available
SMILES
CCC=CCCCCCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,5-17H2,1H3,(H,19,20)
InChI KeyKSIKGJKZYDOVFA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
PropertyValueSource
logP7.68ALOGPS
logP6.78ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity87.4 m³·mol⁻¹ChemAxon
Polarizability37.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+179.56632859911
AllCCS[M+H-H2O]+176.56232859911
AllCCS[M+Na]+183.14832859911
AllCCS[M+NH4]+182.34932859911
AllCCS[M-H]-178.96632859911
AllCCS[M+Na-2H]-180.46532859911
AllCCS[M+HCOO]-182.26232859911
DeepCCS[M+H]+171.99730932474
DeepCCS[M-H]-167.97830932474
DeepCCS[M-2H]-205.730932474
DeepCCS[M+Na]+181.36430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-15-Octadecenoic acid 10V, Positive-QTOFsplash10-014i-0090000000-9da3b4cb3175317091f92019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-15-Octadecenoic acid 20V, Positive-QTOFsplash10-00kr-4590000000-c8b6a84503a6a74555f62019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-15-Octadecenoic acid 40V, Positive-QTOFsplash10-0la3-7930000000-a92c121f8016bd9d2d1f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-15-Octadecenoic acid 10V, Negative-QTOFsplash10-001i-0090000000-1b80c5a75129c09b94ae2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-15-Octadecenoic acid 20V, Negative-QTOFsplash10-01qi-0090000000-594a087f3d32d156a36b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-15-Octadecenoic acid 40V, Negative-QTOFsplash10-0a4l-9240000000-ee39d7b7ef970074ee302019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-15-Octadecenoic acid 10V, Positive-QTOFsplash10-00lr-4190000000-9c77bc5392754454d44e2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-15-Octadecenoic acid 20V, Positive-QTOFsplash10-067j-9410000000-5bde805b4e91e7aa29552021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-15-Octadecenoic acid 40V, Positive-QTOFsplash10-0apl-9000000000-2b8cd3957290bd7da6042021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-15-Octadecenoic acid 10V, Negative-QTOFsplash10-001i-0090000000-8b8562cadde7e7a8ba4f2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-15-Octadecenoic acid 20V, Negative-QTOFsplash10-01q9-0090000000-e09f6ac3829c7f194d602021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-15-Octadecenoic acid 40V, Negative-QTOFsplash10-0006-9220000000-b3aa7019bfca1d8cec492021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB098123
KNApSAcK IDNot Available
Chemspider ID154659
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound177655
PDB IDNot Available
ChEBI IDNot Available
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