Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120312
Identification
Name: phytenate
Description:Not Available
Structure
Thumb
Synonyms:
  • 2E-phytenate2E-phytenic acid
  • 3,7,11,15-tetramethyl-2E-hexadecenoic acid
  • (E)-3,7,11,15-tetramethylhexadec-2-enoic acid
Chemical Formula: C20H37O2
Average Molecular Weight: 309.511
Monoisotopic Molecular Weight: 310.28717
InChI Key: WDWBNNBRPVEEOD-PFXVRADUSA-M
InChI:InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)/p-1/b19-15+/t17-,18-/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(C)CCCC(C)CCCC(C)CCCC(C)=CC(=O)[O-]
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
  • Unsaturated 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
  • a small molecule (PHYTANATE)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight310.522 g/molPubChem
XLogP3-AA8.4 PubChem
Hydrogen Bond Donor Count1 PubChem
Hydrogen Bond Acceptor Count2 PubChem
Rotatable Bond Count13 PubChem
Exact Mass310.287 g/molPubChem
Monoisotopic Mass310.287 g/molPubChem
Topological Polar Surface Area37.3 A^2PubChem
Heavy Atom Count22 PubChem
Formal Charge0 PubChem
Complexity318 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:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEMSPIDER4471755
    PUBCHEM5312330
    LIPID_MAPSLMPR0104010024