Structure database (LMSD)

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LM IDLMPR0106140005
Common NameBetulin
Systematic NameLup-20(29)-ene-3β,28-diol
Synonyms-
Exact Mass
442.3811 (neutral)    Calculate m/z:
FormulaC30H50O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Lupane triterpenoids [PR010614]
PubChem CID72326
InChIKeyFVWJYYTZTCVBKE-ROUWMTJPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)1
3-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,2
2-,23+,24-,25+,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)(CO)CC
[C@H]4C(C)=C)[H])[H])C(C)(C)[C@@H](O)C1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
480.70Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP7.57Molar
Refractivity
133.06