Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0106010002
Common NameSqualene (W)
Systematic NameSqualene
Synonyms-
Exact Mass
410.3913 (neutral)    Calculate m/z:
FormulaC30H50
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Acyclic triterpenoids [PR010601]
PubChem CID5280370
KEGG IDC00751
HMDB IDHMDB00256
CHEBI ID15440
SWISSLIPIDS IDSLM:000000309
InChIKeyYYGNTYWPHWGJRM-AAJYLUCBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(
8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
SMILESC(C)(CCC=C(C)C)=CCC/C(/C)=C/CCC=C(C)CCC=C(C)CCC=C(C)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
511.72Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP10.60Molar
Refractivity
140.06