Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0106140004
Common NameBetulinic acid
Systematic Name3β-Hydroxy-lup-20(29)-en-28-oic acid
Synonyms-
Exact Mass
456.3603 (neutral)    Calculate m/z:
FormulaC30H48O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Lupane triterpenoids [PR010614]
PubChem CID64971
HMDB IDHMDB0030094
CAYMAN ID11686
InChIKeyQGJZLNKBHJESQX-FZFNOLFKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(
5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/
t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
SMILESC1[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@@]2([C@@]4([C@](CC[C@@]32C)(C(O)=
O)CC[C@H]4C(C)=C)[H])[H])C(C)(C)[C@@H](O)C1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
486.85Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP7.38Molar
Refractivity
133.12