Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0106250001
Common NamePfaffic acid
Systematic Name-
Synonyms-
Exact Mass
440.3290 (neutral)    Calculate m/z:
FormulaC29H44O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Other triterpenoids [PR010625]
PubChem CID441936
InChIKeyAXDBORJNOUXIBC-FZVIGMKHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25
(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18-22,30H,8-16H2,1-6H3,(H,31,32)/
t18-,19-,20+,21-,22-,25+,26-,27+,28+,29+/m0/s1
SMILESO=C([C@]12CC[C@]3(C)C[C@H]1C1=CC[C@]4([H])[C@@]5(C)CC[C@@H](C(C)(C)[C@]5([H])CC[
C@@]4(C)[C@]1(C)C[C@]23[H])O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings6Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
457.19Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.74Molar
Refractivity
126.39