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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:08:37 UTC
Update Date2021-09-23 15:08:37 UTC
HMDB IDHMDB0302159
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-Octadecenoic acid
Description7-octadecenoic acid is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, 7-octadecenoic acid is considered to be a fatty acid lipid molecule. 7-octadecenoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 7-octadecenoic acid can be found in dill, which makes 7-octadecenoic acid a potential biomarker for the consumption of this food product.
Structure
Thumb
Synonyms
ValueSource
7-OctadecenoateGenerator
trans-7-OctadecenoateGenerator
Chemical FormulaC18H34O2
Average Molecular Weight282.4614
Monoisotopic Molecular Weight282.255880332
IUPAC Name(7E)-octadec-7-enoic acid
Traditional Nametrans-7-octadecenoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC\C=C\CCCCCC(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/h11-12H,2-10,13-17H2,1H3,(H,19,20)/b12-11+
InChI KeyRVUCYJXFCAVHNC-VAWYXSNFSA-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 Descriptors
Ontology
Not 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
logP10(7.7) g/LALOGPS
logP10(6.78) g/LChemAxon
logS10(-6.4) g/LALOGPS
pKa (Strongest Acidic)4.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity87.4 m³·mol⁻¹ChemAxon
Polarizability37.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octadecenoic acid 10V, Positive-QTOFsplash10-00lr-0090000000-7134cca0c9108235a6b22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octadecenoic acid 20V, Positive-QTOFsplash10-0fz0-3690000000-6486de04ed230ee27fc82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octadecenoic acid 40V, Positive-QTOFsplash10-006x-9830000000-d4b860613c859b11fd742016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octadecenoic acid 10V, Negative-QTOFsplash10-001i-0090000000-59cacc6eb278bd7203ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octadecenoic acid 20V, Negative-QTOFsplash10-001r-1090000000-e1c637711cc13d5fb85f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octadecenoic acid 40V, Negative-QTOFsplash10-0a4i-9230000000-92bc4d9360ade16fb6852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octadecenoic acid 10V, Positive-QTOFsplash10-00lr-2190000000-30ae8c503675542cc8132021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octadecenoic acid 20V, Positive-QTOFsplash10-067j-9530000000-025d210dfd68f494794e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octadecenoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-c9578ccbd7604095a2442021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octadecenoic acid 10V, Negative-QTOFsplash10-001i-0090000000-8b8562cadde7e7a8ba4f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octadecenoic acid 20V, Negative-QTOFsplash10-01q9-1090000000-827ccf4b0fb321cd543d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Octadecenoic acid 40V, Negative-QTOFsplash10-0006-9120000000-4b17105d1f6f293f1de72021-10-21Wishart 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 IDFDB002950
KNApSAcK IDC00052771
Chemspider ID4445883
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5282756
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