Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0106220003
Common Name(+)-16-γceren-3β-ol
Systematic Name-
Synonyms-
Exact Mass
426.3862 (neutral)    Calculate m/z:
FormulaC30H50O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4γcerane triterpenoids [PR010622]
PubChem Compound ID (CID)14447659
InChIKeyPUTXDAKUBZBEOG-VTYFQIIBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H50O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14
-24(31)26(3,4)21(28)13-19-30(23,29)8/h12,21-24,31H,9-11,13-19H2,1-8H3/t21-,22+,2
3+,24-,27-,28-,29+,30+/m0/s1
SMILESCC1(C)CCC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]
3(C)CC=C12
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
471.91Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.46Molar
Refractivity
131.23    
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