(9Z)-12,13-dihydroxyoctadeca-9-enoate (PAMDB120458)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120458
Identification
Name: (9Z)-12,13-dihydroxyoctadeca-9-enoate
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (9Z)-12,13-dihydroxyoctadeca-9-enoic acid
  • (9Z)-12,13-dihydroxyoctadecaenoate
Chemical Formula: C18H33O4
Average Molecular Weight: 313.456
Monoisotopic Molecular Weight: 314.2457
InChI Key: CQSLTKIXAJTQGA-FLIBITNWSA-M
InChI:InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/p-1/b11-8-
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CCCCCC(O)C(O)CC=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
  • Hydroxy 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-13086)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer52940209 PubChem
Molecular Weight313.458 g/molPubChem
XLogP3-AA5.2 PubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count4 PubChem
Rotatable Bond Count14 PubChem
Exact Mass313.238 g/molPubChem
Monoisotopic Mass313.238 g/molPubChem
Topological Polar Surface Area80.6 A^2PubChem
Heavy Atom Count22 PubChem
Formal Charge-1 PubChem
Complexity283 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count2 PubChem
Defined Bond Stereocenter Count1 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Vernolates + Water → (9Z)-12,13-dihydroxyoctadeca-9-enoate
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM52940209