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Record Information
Version1.0
Creation Date2020-03-31 16:40:11 UTC
Update Date2020-06-04 21:27:47 UTC
BMDB IDBMDB0109621
Secondary Accession NumbersNone
Metabolite Identification
Common Name(7E,9Z)-7,9-Octadecadienoic Acid
Description7-trans,9-cis-octadecadienoic 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. 7-trans,9-cis-octadecadienoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
ValueSource
7-trans,9-cis-OctadecadienoateGenerator
Chemical FormulaC18H32O2
Average Molecular Weight280.452
Monoisotopic Molecular Weight280.24023027
IUPAC Name(7E,9Z)-octadeca-7,9-dienoic acid
Traditional Nametrans-7,cis-9-cctadecadienoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/C=C/CCCCCC(O)=O
InChI Identifier
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-12H,2-8,13-17H2,1H3,(H,19,20)/b10-9-,12-11+
InChI KeyHACBQSMIIGXKGA-XAZJVICWSA-N
Chemical Taxonomy
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
  • 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
StatusDetected and Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.15ALOGPS
logP6.42ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)4.92ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity88.52 m³·mol⁻¹ChemAxon
Polarizability36.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Adipose Tissue
  • Blood
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Adipose TissueDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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Adipose TissueDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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Adipose TissueDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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Adipose TissueDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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Adipose TissueDetected and Quantified197.38 nmol/g of tissueNot SpecifiedNot Specified
Normal
    • C. Mapiye, T.D.Tu...
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Adipose TissueDetected and Quantified58.62 nmol/g of tissueNot SpecifiedNot Specified
Normal
    • C. Mapiye, T.D.Tu...
details
Adipose TissueDetected and Quantified2362.94 nmol/g of tissueNot SpecifiedNot Specified
Normal
    • C. Mapiye, T.D.Tu...
details
Adipose TissueDetected and Quantified813.95 nmol/g of tissueNot SpecifiedNot Specified
Normal
    • C. Mapiye, T.D.Tu...
details
Adipose TissueDetected and Quantified4105.55 nmol/g of tissueNot SpecifiedNot Specified
Normal
    • C. Mapiye, T.D.Tu...
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Adipose TissueDetected and Quantified1460.32 nmol/g of tissueNot SpecifiedNot Specified
Normal
    • C. Mapiye, T.D.Tu...
details
Adipose TissueDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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Adipose TissueDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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Adipose TissueDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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Adipose TissueDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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Adipose TissueDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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details
Adipose TissueDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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details
Adipose TissueDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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details
Adipose TissueDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal
details
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
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BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal
details
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46244426
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available