Record Information
Version1.0
Creation date2010-04-08 22:04:48 UTC
Update date2019-11-26 02:55:44 UTC
Primary IDFDB001004
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(Z)-13-Oxo-9-octadecenoic acid
Description(Z)-13-Oxo-9-octadecenoic acid belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a small amount of articles have been published on (Z)-13-Oxo-9-octadecenoic acid.
CAS Number38205-11-7
Structure
Thumb
Synonyms
SynonymSource
(Z)-13-oxo-9-OctadecenoateGenerator
Diethyl 2,4-diacetyl-2-(hydroxymethyl)pentanedioateHMDB
13-Keto-trans-9-octadecenoateGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP5.87ALOGPS
logP5.6ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)4.99ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity88.04 m³·mol⁻¹ChemAxon
Polarizability37.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H32O3
IUPAC name(9E)-13-oxooctadec-9-enoic acid
InChI IdentifierInChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9H,2-6,8,10-16H2,1H3,(H,20,21)/b9-7+
InChI KeyLDYZTLZOFONHNA-VQHVLOKHSA-N
Isomeric SMILESCCCCCC(=O)CC\C=C\CCCCCCCC(O)=O
Average Molecular Weight296.4449
Monoisotopic Molecular Weight296.23514489
Classification
Description Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • Long-chain fatty acid
  • Fatty acid
  • Unsaturated fatty acid
  • Ketone
  • 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
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.93%; H 10.88%; O 16.19%DFC
Melting PointNot Available
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-Oxo-9-octadecenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0032-5920000000-65ce3253abe0172f67d9Spectrum
Predicted GC-MS(Z)-13-Oxo-9-octadecenoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-9750000000-4d9798db11343b1f9e76Spectrum
Predicted GC-MS(Z)-13-Oxo-9-octadecenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0190000000-c3d6a883a92eeb32f4542016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kkj-7980000000-44a19a50da6d2acb00cd2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kmu-9720000000-fabc7218dad21620c03c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-a35d937a237a8e4a2b4c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2390000000-56634537b29ad6228e932016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9410000000-abd3152068d87434b9c72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-15a4d16333d2a0a775632021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-2290000000-b6106bd2e599721b4bab2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btc-9410000000-e8a41ddcb1b13e17ae972021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-1390000000-629b51cea92169c6cf442021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01rb-6950000000-64b5a0bf576feb86671a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5d-9200000000-46b655282434a7f0aefa2021-09-22View Spectrum
NMRNot Available
ChemSpider ID30776789
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID44612156
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29796
CRC / DFC (Dictionary of Food Compounds) IDBOW59-G:BOX29-C
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