Record Information
Version1.0
Creation date2010-04-08 22:05:35 UTC
Update date2019-11-26 02:58:13 UTC
Primary IDFDB002951
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameElaidic acid
DescriptionElaidic acid, also known as elaidinsaure or trans-elaidate, 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 Elaidic acid.
CAS Number112-79-8
Structure
Thumb
Synonyms
SynonymSource
(9E)-Octadecenoic acidChEBI
(e)-Oleic acidChEBI
9-OCTADECENOIC ACIDChEBI
9-trans-Octadecenoic acidChEBI
Acide elaidiqueChEBI
D9-trans-Octadecenoic acidChEBI
ElaidinsaureChEBI
ElaidinsaeureChEBI
trans-9-Octadecenoic acidChEBI
trans-D9-Octadecenoic acidChEBI
trans-Delta(9)-Octadecenoic acidChEBI
trans-Elaidic acidChEBI
trans-Oleic acidChEBI
(9E)-OctadecenoateGenerator
(e)-OleateGenerator
9-OCTADECENOateGenerator
9-trans-OctadecenoateGenerator
D9-trans-OctadecenoateGenerator
trans-9-OctadecenoateGenerator
trans-D9-OctadecenoateGenerator
trans-delta(9)-OctadecenoateGenerator
trans-Δ(9)-octadecenoateGenerator
trans-Δ(9)-octadecenoic acidGenerator
trans-ElaidateGenerator
trans-OleateGenerator
ElaidateGenerator
FA(18:1(9E))HMDB
9-ElaidateHMDB
18:1 N-9HMDB
C18:1 N-9HMDB
Octadec-9-enoic acidHMDB
Octadec-9-enoateHMDB
9,10-OctadecenoateHMDB
9,10-Octadecenoic acidHMDB
Acid, 9-octadecenoicHMDB
9 Octadecenoic acidHMDB
(9E)-9-Octadecenoic acidHMDB
(e)-9-Octadecenoic acidHMDB
9-trans-Oleic acidHMDB
Elaidinic acidHMDB
delta9-trans-Octadecenoic acidHMDB
trans-delta9-Octadecenoic acidHMDB
trans-Δ9-octadecenoic acidHMDB
Δ9-trans-octadecenoic acidHMDB
Elaidic acidKEGG
(9e)-OctadecenoateGenerator
(e)-9-octadecenoic acidbiospider
(E)-Oleic acidmanual
9-Octadecenoic acid, (E)-biospider
9-trans-octadecenoic acidbiospider
trans-9-octadecenoic acidbiospider
Trans-elaidic acidbiospider
trans-Octadec-9-enoic acidbiospider
trans-δ(9)-octadecenoateGenerator
trans-δ(9)-octadecenoic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.00012 g/LALOGPS
logP7.68ALOGPS
logP6.78ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)4.99ChemAxon
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(9E)-octadec-9-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/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+
InChI KeyZQPPMHVWECSIRJ-MDZDMXLPSA-N
Isomeric SMILESCCCCCCCC\C=C\CCCCCCCC(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:

Industrial application:

Foods
  • Dairy products
  • Meats:

    Physico-Chemical Properties - Experimental
    Physico-Chemical Properties - Experimental
    PropertyValueReference
    Physical stateSolid
    Physical DescriptionNot Available
    Mass CompositionC 76.54%; H 12.13%; O 11.33%DFC
    Melting PointMp 45-45.5°DFC
    Boiling PointBp0.8 180-185°DFC
    Experimental Water SolubilityNot Available
    Experimental logPNot Available
    Experimental pKaNot Available
    Isoelectric pointNot Available
    Charge-1
    Optical RotationNot Available
    Spectroscopic UV DataNot Available
    DensityNot Available
    Refractive IndexNot Available
    Spectra
    Spectra
    EI-MS/GC-MS
    TypeDescriptionSplash KeyView
    EI-MSMass Spectrum (Electron Ionization)splash10-052f-9100000000-350dc6d7ac541a3c5b67Spectrum
    GC-MSElaidic acid, 1 TMS, GC-MS Spectrumsplash10-00nb-5900000000-3ba79fbe1b1b3b18c0ffSpectrum
    GC-MSElaidic acid, non-derivatized, GC-MS Spectrumsplash10-00nb-5900000000-3ba79fbe1b1b3b18c0ffSpectrum
    GC-MSElaidic acid, non-derivatized, GC-MS Spectrumsplash10-00mk-3900000000-26468e9cc1331164ac25Spectrum
    Predicted GC-MSElaidic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f6x-9640000000-29b5681d79890854ef2bSpectrum
    Predicted GC-MSElaidic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fe0-9431000000-1879934642ac672cb401Spectrum
    Predicted GC-MSElaidic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    Predicted GC-MSElaidic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    MS/MS
    TypeDescriptionSplash KeyView
    MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-001m-9570000000-3794dff1c5c1baa2e7a1Spectrum
    MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-4690000000-393df6433d9c0c1e4357Spectrum
    MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-07vi-9660000000-38c5c2044b6ae347c0b7Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0090000000-755e8d1537818580a2fdSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00y0-4690000000-ca39c5846217fe093227Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9830000000-fcb2923d448d11c54559Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-e809fd7222cf63431b77Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-1090000000-9c340e3d19cbe7013ccdSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9230000000-6e517cda629fcd4df07dSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-8b8562cadde7e7a8ba4fSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-1090000000-827ccf4b0fb321cd543dSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9220000000-1a90bd2c4041fc8d39ebSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-3290000000-e57551fac255cafaf4fdSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-067j-9410000000-40bef334a898843c3bafSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-9000000000-96ff3dec9c358c726e35Spectrum
    NMR
    TypeDescriptionView
    1D NMR1H NMR SpectrumSpectrum
    1D NMR1H NMR SpectrumSpectrum
    1D NMR13C NMR SpectrumSpectrum
    2D NMR[1H,13C] 2D NMR SpectrumSpectrum
    ChemSpider ID553123
    ChEMBL IDCHEMBL460657
    KEGG Compound IDC01712
    Pubchem Compound ID445639
    Pubchem Substance IDNot Available
    ChEBI ID27997
    Phenol-Explorer IDNot Available
    DrugBank IDDB04224
    HMDB IDHMDB00573
    CRC / DFC (Dictionary of Food Compounds) IDBGT64-L:CPM55-W
    EAFUS IDNot Available
    Dr. Duke IDELAIDIC-ACID
    BIGG ID38213
    KNApSAcK IDNot Available
    HET IDOLA
    Food Biomarker OntologyNot Available
    VMH IDNot Available
    Flavornet IDNot Available
    GoodScent IDNot Available
    SuperScent IDNot Available
    Wikipedia IDElaidic acid
    Phenol-Explorer Metabolite IDNot Available
    Duplicate IDSNot Available
    Old DFC IDSNot Available
    Associated Foods
    FoodContent Range AverageReference
    FoodReference
    Biological Effects and Interactions
    Health Effects / Bioactivities
    DescriptorIDDefinitionReference
    anti inflammatory35472 A substance that reduces or suppresses inflammation.DUKE
    anti leukotriene-D435222 A substance that diminishes the rate of a chemical reaction.DUKE
    EnzymesNot Available
    PathwaysNot Available
    MetabolismNot Available
    BiosynthesisNot Available
    Organoleptic Properties
    FlavoursNot Available
    Files
    MSDSshow
    References
    Synthesis ReferenceNot Available
    General ReferenceNot Available
    Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
    — Saxholt, E., et al. 'Danish food composition databank, revision 7.' Department of Nutrition, National Food Institute, Technical University of Denmark (2008).