Structure database (LMSD)

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LM IDLMPR0106180014
Common NameMaslinic acid
Systematic Name2α,3β-dihydroxyurs-12-en-29-oic acid
Synonyms-
Exact Mass
472.3553 (neutral)    Calculate m/z:
FormulaC30H48O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Taraxastane, ursane and bauerane triterpenoids [PR010618]
PubChem CID73659
KEGG IDC16939
HMDB IDHMDB0002392
CHEBI ID66682
InChIKeyMDZKJHQSJHYOHJ-LLICELPBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1
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SMILES
CC1([C@@H](O)[C@@H](C[C@]2(C)[C@]3(CC=C4[C@]5([H])CC(C)(CC[C@]5(C(=O)O)CC[C@]4([C@]3(C)CC[C@@]12[H])C)C)[H])O)C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
495.64Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP6.78Molar
Refractivity
135.10