Record Information
Version1.0
Creation date2010-04-08 22:09:13 UTC
Update date2019-11-26 03:03:55 UTC
Primary IDFDB010627
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name15-Octadecene-9,11,13-triynoic acid
Description15-Octadecene-9,11,13-triynoic 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 a significant number of articles have been published on 15-Octadecene-9,11,13-triynoic acid.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0053 g/LALOGPS
logP5.34ALOGPS
logP5.54ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)4.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity85.49 m³·mol⁻¹ChemAxon
Polarizability33.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H22O2
IUPAC name(15Z)-octadec-15-en-9,11,13-triynoic acid
InChI IdentifierInChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,11-17H2,1H3,(H,19,20)/b4-3-
InChI KeyPNPJTOHNBYQMEA-ARJAWSKDSA-N
Isomeric SMILESCC\C=C/C#CC#CC#CCCCCCCCC(O)=O
Average Molecular Weight270.3661
Monoisotopic Molecular Weight270.161979948
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS15-Octadecene-9,11,13-triynoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-5930000000-be6e25cacdf2a2587e17Spectrum
Predicted GC-MS15-Octadecene-9,11,13-triynoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00bi-8932000000-0ac20ff3911dd93e36f1Spectrum
Predicted GC-MS15-Octadecene-9,11,13-triynoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0090000000-daa6c6451795a46e1f4a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0hr3-5590000000-7f46aa14251ea520093e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pwc-9610000000-5063563d11bc500dd55d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-186ec30aef3b63f1d5a72016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-1190000000-a1ddb8b2ed01c752a0e62016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9320000000-6091c14f121822e4610e2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0690000000-4324519dc3f72cbf05f22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ti-6900000000-62bcdfb76f481289d74a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-020a-9700000000-cf8e5cd76dbf8ffccdd92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-38fcb9b9ce0c1d817f1f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gb9-2090000000-c703f296bbb1c1f217482021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-4910000000-96c48b3d43d82818d8d02021-09-23View Spectrum
NMRNot Available
ChemSpider ID30776946
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5312687
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32673
CRC / DFC (Dictionary of Food Compounds) IDFJD73-Y:FJD73-Y
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
Processing...
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