Structure database (LMSD)

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LM IDLMPR0104010004
Common NamePhytanic acid
Systematic Name3,7R,11R,15-tetramethyl-hexadecanoic acid
SynonymsHexadecanoic acid, 3,7,11,15-tetramethyl-; Phytanic acid; 3,7,11,15-
Tetramethylhexadecanoic acid; Phytanoic acid
Exact Mass
312.3028 (neutral)    Calculate m/z:
FormulaC20H40O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Acyclic diterpenoids [PR010401]
PubChem CID468706
KEGG IDC01607
HMDB IDHMDB0062520
CHEBI ID16285
InChIKeyRLCKHJSFHOZMDR-PWCSWUJKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-
19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19?/m1/s1
SMILESC(CC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(=O)O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
369.50Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.54Molar
Refractivity
96.14