Record Information
Version1.0
Creation date2010-04-08 22:15:42 UTC
Update date2019-11-26 03:20:23 UTC
Primary IDFDB021443
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(Z)-13-Octadecenoic acid
Descriptiontrans-13-Octadecenoic acid, also known as (e)-octadec-13-enoic acid or (e)-13-octadecenoate, 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. trans-13-Octadecenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number13126-39-1
Structure
Thumb
Synonyms
SynonymSource
(e)-13-Octadecenoic acidChEBI
(e)-Octadec-13-enoic acidChEBI
(e)-13-OctadecenoateGenerator
(e)-Octadec-13-enoateGenerator
trans-13-OctadecenoateGenerator
trans-13-Octadecenoic acidHMDB
(13E)-13-Octadecenoic acidHMDB
13-Octadecenoic acidHMDB
13-Octadecenoic acid, sodium salt, (Z)-isomerMeSH
13-Octadecenoic acid, (e)-isomerMeSH
13-octadecenoic Acidbiospider
13-Octadecenoic acid, (Z)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.00012 g/LALOGPS
logP7.66ALOGPS
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
Polarizability37.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H34O2
IUPAC name(13E)-octadec-13-enoic acid
InChI IdentifierInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5+
InChI KeyBDLLSHRIFPDGQB-AATRIKPKSA-N
Isomeric SMILESCCCC\C=C\CCCCCCCCCCCC(O)=O
Average Molecular Weight282.4614
Monoisotopic Molecular Weight282.255880332
Classification
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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.54%; H 12.13%; O 11.33%DFC
Melting PointMp 26.5-27°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(Z)-13-Octadecenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9630000000-4edbe8b90b6f30fc1b8cSpectrum
Predicted GC-MS(Z)-13-Octadecenoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-009i-9541000000-18a88bfb1c9dd5dad386Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-c07df8fac69478dc192dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-4590000000-2f6375fede0959dda0e6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0076-8930000000-b674a7b7b06a34ad6827Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-1b80c5a75129c09b94aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01qi-0090000000-594a087f3d32d156a36bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9130000000-78479e11a103c868854aSpectrum
NMRNot Available
ChemSpider ID4827881
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6161490
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41480
CRC / DFC (Dictionary of Food Compounds) IDNTW32-E:NTW34-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference