Structure database (LMSD)

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LM IDLMPR0106150018
Common Name3,21-dioxoolean-18-en-28-oic acid
Systematic Name3,21-dioxoolean-18-en-28-oic acid
Synonyms-
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 CID70697741
CHEBI ID65798
InChIKeyRKRGWMZAXCZBPG-AECKPYPVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H44O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29
(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h16,18,20-21H,8-15,17H2,1-7H3,(H,
33,34)/t18-,20+,21-,27+,28-,29-,30-/m1/s1
SMILESCC1(C=C2[C@](C(=O)O)(CC1=O)CC[C@@]1(C)[C@@]3(C)[C@]([H])(CC[C@@]12[H])[C@]1(C)[C
@@]([H])(CC3)C(C(=O)CC1)(C)C)C
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