13(S)-HPOTE (PAMDB120016)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120016
Identification
Name: 13(S)-HPOTE
Description:Conjugate base of (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 13(S)-hydroperoxylinolenic acidhydroperoxylinolenic acid
  • 13S-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoic acid
  • 13(S)-hydroperoxy-(9Z,11E,15Z)-octadecatrienoate
  • 13(S)-hydroperoxylinolenate(9Z,11E,15Z)-(13S)-hydroperoxyoctadeca-9,11,15-trienoate
Chemical Formula: C18H29O4
Average Molecular Weight: 309.425
Monoisotopic Molecular Weight: 310.21442
InChI Key: UYQGVDXDXBAABN-FQSPHKRJSA-M
InChI:InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1
CAS number: Not Available
IUPAC Name:(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate
Traditional IUPAC Name: Not Available
SMILES:CCC=CCC(C=CC=CCCCCCCCC([O-])=O)OO
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
  • Hydroperoxy fatty acid
  • Unsaturated fatty acid
  • Fatty acid
  • Allylic hydroperoxide
  • Hydroperoxide
  • Peroxol
  • Monocarboxylic acid or derivatives
  • Alkyl hydroperoxide
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • a long-chain fatty acid, an unsaturated fatty acid, a hydroperoxy fatty acid (CPD-725)
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight309.426 g/molPubChem
XLogP3-AA5.5 PubChem
Hydrogen Bond Donor Count1 PubChem
Hydrogen Bond Acceptor Count4 PubChem
Rotatable Bond Count13 PubChem
Exact Mass309.207 g/molPubChem
Monoisotopic Mass309.207 g/molPubChem
Topological Polar Surface Area69.6 A^2PubChem
Heavy Atom Count22 PubChem
Formal Charge-1 PubChem
Complexity340 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count1 PubChem
Defined Bond Stereocenter Count3 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Oxygen + α-linolenate → 13(S)-HPOTE
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI58757
    LIGAND-CPDC04785
    PUBCHEM25244639