Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0106010010
Common Name3S-squalene-2,3-epoxide
Systematic Name2,3S-epoxy-2,6,10,15,19,23-hexamethyltetracosa-6E,10E,14E,18E,22-pentaene
Synonyms(S)-2,3-epoxysqualene
Exact Mass
426.3862 (neutral)    Calculate m/z:
FormulaC30H50O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Acyclic triterpenoids [PR010601]
PubChem Compound ID (CID)5459811
KEGG IDC01054
CHEBI ID15441
InChIKeyQYIMSPSDBYKPPY-RSKUXYSASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28
(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16
+,27-20+,28-21+/t29-/m0/s1
SMILESCC(C)=CCC/C(/C)=C/CC/C(/C)=C/CC/C=C(\C)/CC/C=C(\C)/CC[C@@H]1OC1(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings1Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
510.79Topological Polar
Surface Area
12.53Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP10.39Molar
Refractivity
140.61    
logo LIPID MAPS is funded by a Wellcome Trust.