Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0106130001
Common NameLupeol
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 4Baccharane triterpenoids [PR010613]
PubChem CID259846
KEGG IDC08628
CAYMAN ID11215
InChIKeyMQYXUWHLBZFQQO-QGTGJCAVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13
-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,
24-,25+,27+,28-,29+,30+/m0/s1
SMILES[C@@]12(C)CC[C@@]3(C)CC[C@@]([H])(C(=C)C)[C@]3([H])[C@@]1([H])CC[C@]1([H])[C@@]3
(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
471.91Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.31Molar
Refractivity
131.16