Structure database (LMSD)

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LM IDLMPR0106150016
Common Name11-Deoxoglycyrrhetinic acid
Systematic Name3α-hydroxyolean-12-en-30-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 4Oleanane triterpenoids [PR010615]
PubChem CID12305517
HMDB IDHMDB0035775
InChIKeyJZFSMVXQUWRSIW-BTJIZOSBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-2
7(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/
t20-,21-,22+,23-,26+,27-,28-,29+,30+/m0/s1
SMILESC1[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@@]3(C)CC[C@]3(C)[C@@]2([H])C[C
@@](C)(C(=O)O)CC3)C(C)(C)[C@@H](O)C1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
486.85Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP7.52Molar
Refractivity
133.19