Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0106180012
Common NameCarissic acid
Systematic Name3β-hydroxy-12-taraxasten-28-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 4Taraxastane, ursane and bauerane triterpenoids [PR010618]
PubChem CID73242193
HMDB IDHMDB38703
InChIKeyWCGUUGGRBIKTOS-FNHDDVLZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22+,23-,24-,27+,28+,29+,30-/m0/s1
Click to highlight InChI
SMILES
C1C[C@H](O)C(C)(C)[C@]2([H])CC[C@@]3(C)[C@@]4(CC[C@@]5(C(=O)O)CC[C@H](C)[C@@H](C)[C@@]5([H])C4=CC[C@]3([H])[C@]12C)C
Click to highlight SMILES
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
 logP7.38Molar
Refractivity
133.12