Structure database (LMSD)

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LM IDLMPR0106010038
Common NameDiepoxysqualene
Systematic Name2,3S:22S,23-diepoxysqualene
Synonyms-
Exact Mass
442.3811 (neutral)    Calculate m/z:
FormulaC30H50O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Acyclic triterpenoids [PR010601]
PubChem CID-
InChIKeyKABSNIWLJXCBGG-OQSIWNGOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H50O2/c1-23(15-11-17-25(3)19-21-27-29(5,6)31-27)13-9-10-14-24(2)16-1
2-18-26(4)20-22-28-30(7,8)32-28/h13-14,17-18,27-28H,9-12,15-16,19-22H2,1-8H3/b23
-13+,24-14+,25-17+,26-18+/t27-,28-/m0/s1
SMILESC(/C)(\CC/C=C(\C)/CC[C@]1([H])O[C@@]1(C)C)=C/CC/C=C(\C)/CC/C=C(\C)/CC[C@]1([H])O
[C@]1(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings2Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
509.86Topological Polar
Surface Area
25.06Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP10.17Molar
Refractivity
141.15