Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104010027
Common NamePhytanal
Systematic Name3,7R,11R,15-tetramethyl-hexadecan-1-al
Synonyms-
Exact Mass
296.3079 (neutral)    Calculate m/z:
FormulaC20H40O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Acyclic diterpenoids [PR010401]
PubChem Compound ID (CID)52929819
InChIKeyLISGFRBQPTUNBA-LEAGNCFPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h16-20H,
6-15H2,1-5H3/t18-,19-,20?/m1/s1
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
360.71Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP6.65Molar
Refractivity
94.56    
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