Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120561
Identification
Name: pristanate
Description:A methyl-branched fatty acid anion that is the conjugate base of pristanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Structure
Thumb
Synonyms:
  • Pristanic-acid
Chemical Formula: C19H37O2
Average Molecular Weight: 297.5
Monoisotopic Molecular Weight: 298.28717
InChI Key: PAHGJZDQXIOYTH-UHFFFAOYSA-M
InChI:InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)/p-1
CAS number: Not Available
IUPAC Name:2,6,10,14-tetramethylpentadecanoate
Traditional IUPAC Name: Not Available
SMILES:CC(CCCC(CCCC(C)CCCC(C([O-])=O)C)C)C
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Prenol lipids
Sub ClassDiterpenoids
Direct Parent Acyclic diterpenoids
Alternative Parents
Substituents
  • Acyclic diterpenoid
  • Long-chain fatty acid
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • long-chain fatty acid anion, methyl-branched fatty acid anion, 2-methyl fatty acid anion (CHEBI:77268)
  • a long-chain fatty acid (PRISTANATE)
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight297.503 g/molPubChem
XLogP3-AA8.6 PubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count2 PubChem
Rotatable Bond Count12 PubChem
Exact Mass297.279 g/molPubChem
Monoisotopic Mass297.279 g/molPubChem
Topological Polar Surface Area40.1 A^2PubChem
Heavy Atom Count21 PubChem
Formal Charge-1 PubChem
Complexity255 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count3 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    • Westin MA, Hunt MC, Alexson SE (2007)Peroxisomes contain a specific phytanoyl-CoA/pristanoyl-CoA thioesterase acting as a novel auxiliary enzyme in alpha- and beta-oxidation of methyl-branched fatty acids in mouse. The Journal of biological chemistry 282, Pubmed: 17613526
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI77268
    CHEMSPIDER20171482
    PUBCHEM20849056