Record Information
Version1.0
Creation date2013-03-04 10:16:09 UTC
Update date2018-05-29 01:54:50 UTC
Primary IDFDB030008
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePetroselaidic acid
DescriptionMinor constituent of plant oils. Constituent of milk fat and from porcine parasites Oesophagostomum dentatum and Oesophagostomum quadrispinulatum [CCD]. Petroselaidic acid is found in fats and oils.
CAS Number593-40-8
Structure
Thumb
Synonyms
SynonymSource
6E-Octadecenoic acidChEBI
Octadec-6t-enoic acidChEBI
Octadec-6t-ensaeureChEBI
trans-Delta(6)-Octadecenoic acidChEBI
trans-Octadec-6-enoic acidChEBI
6E-OctadecenoateGenerator
Octadec-6t-enoateGenerator
trans-delta(6)-OctadecenoateGenerator
trans-Δ(6)-octadecenoateGenerator
trans-Δ(6)-octadecenoic acidGenerator
trans-Octadec-6-enoateGenerator
trans-6-OctadecenoateGenerator
Petroselinic acid, (Z)-isomerMeSH
Petroselenic acidMeSH
Petroselinic acidMeSH
Petroselinic acid, (e)-isomerMeSH
Petroselinic acid, sodium salt, (Z)-isomerMeSH
trans-6-Octadecenoic acidChEBI
6-OctadecenoateGenerator
(E)-6-Octadecenoic acidmanual
Tarelaidinic aciddb_source
Predicted Properties
PropertyValueSource
Water Solubility0.00012 g/LALOGPS
logP7.72ALOGPS
logP6.78ChemAxon
logS-6.4ALOGPS
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
Polarizability37.66 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC18H34O2
IUPAC name(6E)-octadec-6-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/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12+
InChI KeyCNVZJPUDSLNTQU-OUKQBFOZSA-N
Isomeric SMILESCCCCCCCCCCC\C=C\CCCCC(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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical statesolid
Physical DescriptionCryst. (CHCl3 or MeOH)CCD
Mass CompositionC 76.54%; H 12.13%; O 11.33%CCD
Melting PointMp 52.7 - 53.4°C; Mp 54 - 59°CCCD
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
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0090000000-2974141038ed15c88780View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01bi-3690000000-5adf754223a5d1b0454cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-8930000000-46a003c6ec476363e14bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-f0e7bcdc491383b7e254View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-1090000000-5c0f89f012fa34d58535View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9230000000-d4a51bb41317cdba5d11View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDGMC63-W:CPM12-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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