Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104010036
Common Name3D,7D,11D-Phytanic acid
Systematic Name3R,7R,11R,15-tetramethylhexadecanoic acid
Synonyms-
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 CID10380830
HMDB IDHMDB0000417
InChIKeyRLCKHJSFHOZMDR-GUDVDZBRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=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
Click to highlight InChI
SMILES
OC(C[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=O
Click to highlight SMILES
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