Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0106150015
Common Nameβ-Amyrin
Systematic NameOlean-12-en-3β-ol
Synonyms-
Exact Mass
426.3862 (neutral)    Calculate m/z:
FormulaC30H50O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID73145
KEGG IDC08616
CAYMAN ID20949
InChIKeyJFSHUTJDVKUMTJ-QHPUVITPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12
-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-
,27+,28-,29+,30+/m0/s1
SMILES[C@@]12(C)CC[C@@]3([H])C(C)(C)[C@H](CC[C@]3(C)[C@@]1([H])CC=C1[C@]3([H])CC(CC[C@
@]3(CC[C@@]21C)C)(C)C)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
471.91Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.46Molar
Refractivity
131.23