Structure database (LMSD)

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LM IDLMPR0106150012
Common Name3-oxoglycyrrhetinic acid
Systematic Name3,11-dioxoolean-12-en-30-oic acid
Synonyms3-Oxoglycyrrhetinate; 3-oxoglycyrrhetinic acid
Exact Mass
468.3240 (neutral)    Calculate m/z:
FormulaC30H44O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID111253
KEGG IDC02943
CHEBI ID16404
InChIKeyQGWDYPREORDRIT-LPXJIFNVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-1
7-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,
33,34)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1
SMILES[C@]12([H])C(=O)C=C3[C@]4([H])C[C@@](CC[C@@]4(CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(
C)(C)C(CC[C@]21C)=O)C)(C)C(=O)O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
490.36Topological Polar
Surface Area
71.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP6.62Molar
Refractivity
132.07