(9Z,15Z)-12,13-epoxy-octadeca-9,15-dienoate (PAMDB120179)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120179
Identification
Name: (9Z,15Z)-12,13-epoxy-octadeca-9,15-dienoate
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (9Z,15Z)-12,13-epoxy-octadeca-9,15-dienoic acid
  • (9Z,15Z)-12,13-epoxy-octadecadienoate
Chemical Formula: C18H29O3
Average Molecular Weight: 293.425
Monoisotopic Molecular Weight: 294.21948
InChI Key: BKKGUKSHPCTUGE-OOHFSOINSA-M
InChI:InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CCC=CCC1(OC1CC=CCCCCCCCC(=O)[O-])
Chemical Taxonomy
Taxonomy DescriptionThis compound 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.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acids and conjugates
Direct Parent Long-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Epoxy fatty acid
  • Heterocyclic fatty acid
  • Unsaturated fatty acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Oxirane
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
  • a long-chain fatty acid, an unsaturated fatty acid (CPD-13090)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer52940266 PubChem
Molecular Weight293.427 g/molPubChem
XLogP3-AA5.7 PubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count3 PubChem
Rotatable Bond Count12 PubChem
Exact Mass293.212 g/molPubChem
Monoisotopic Mass293.212 g/molPubChem
Topological Polar Surface Area52.7 A^2PubChem
Heavy Atom Count21 PubChem
Formal Charge-1 PubChem
Complexity328 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,15Z)-12,13-epoxy-octadeca-9,15-dienoate + Water → (9Z,15Z)-12,13-dihydroxyoctadeca-9,15-dienoate
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM52940266