Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104010016
Common Name2-oxophytanic acid
Systematic Name3,7,11,15-tetramethyl-2-oxohexadecanoic acid
Synonyms2-Oxophytanate; 2-oxophytanic acid
Exact Mass
326.2821 (neutral)    Calculate m/z:
FormulaC20H38O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Acyclic diterpenoids [PR010401]
PubChem Compound ID (CID)3082203
KEGG IDC02117
CHEBI ID18168
InChIKeyCQJGVSCAFSXDSB-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h
15-18H,6-14H2,1-5H3,(H,22,23)
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
375.65Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.72Molar
Refractivity
96.53    
logo LIPID MAPS is funded by a Wellcome Trust.