(9Z,12Z)-15,16-dihydroxyoctadeca-9,12-dienoate (PAMDB120413)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120413
Identification
Name: (9Z,12Z)-15,16-dihydroxyoctadeca-9,12-dienoate
Description:Not Available
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (9Z,12Z)-15,16-dihydroxyoctadeca-9,12-dienoic acid
  • (9Z,12Z)-15,16-dihydroxyoctadecadienoate
Chemical Formula: C18H31O4
Average Molecular Weight: 311.44
Monoisotopic Molecular Weight: 312.23007
InChI Key: LKLLJYJTYPVCID-OHPMOLHNSA-M
InChI:InChI=1S/C18H32O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4,6,10,12,16-17,19-20H,2-3,5,7-9,11,13-15H2,1H3,(H,21,22)/p-1/b6-4-,12-10-
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CCC(O)C(O)CC=CCC=CCCCCCCCC(=O)[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound 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.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassLineolic acids and derivatives
Direct Parent Lineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • Long-chain fatty acid
  • Hydroxy fatty acid
  • Fatty acid
  • Unsaturated fatty acid
  • 1,2-diol
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • a long-chain fatty acid, an unsaturated fatty acid (CPD-13093)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer52940176 PubChem
Molecular Weight311.442 g/molPubChem
XLogP3-AA4.7 PubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count4 PubChem
Rotatable Bond Count13 PubChem
Exact Mass311.222 g/molPubChem
Monoisotopic Mass311.222 g/molPubChem
Topological Polar Surface Area80.6 A^2PubChem
Heavy Atom Count22 PubChem
Formal Charge-1 PubChem
Complexity318 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count2 PubChem
Defined Bond Stereocenter Count2 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
(9Z,12Z)-15,16-epoxyoctadeca-9,12-dienoate + Water → (9Z,12Z)-15,16-dihydroxyoctadeca-9,12-dienoate
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM52940176