Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0106230004
Common NameOnocerin
Systematic Name8(26),14(27)-onoceradiene-3β,21α-diol
Synonyms-
Exact Mass
456.3967 (neutral)    Calculate m/z:
FormulaC31H52O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Serratane and onocerane triterpenoids [PR010623]
PubChem CID42608308
InChIKeyLZCBSDCEOLCIOF-MLMKHFPESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H52O2/c1-20-10-12-23-27(3,4)25(32)15-17-29(23,7)22(20)14-18-30(8)21(
2)11-13-24-28(5,6)26(33)16-19-31(24,30)9/h22-26,32-33H,1-2,10-19H2,3-9H3/t22-,23
-,24-,25-,26?,29+,30-,31-/m0/s1
SMILESC1C[C@]2(C)[C@@H](CC[C@]3(C)[C@@]4(C)CCC(O)C(C)(C)[C@]4([H])CCC3=C)C(=C)CC[C@@]2
([H])C(C)(C)[C@H]1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
507.72Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP8.27Molar
Refractivity
139.84