Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST04010016
Common Name-
Systematic Name12β-Hydroxy-5β-cholan-24-oic Acid
Synonyms-
Exact Mass
376.2977 (neutral)    Calculate m/z:
FormulaC24H40O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC24 bile acids, alcohols, and derivatives [ST0401]
LIPIDBANK IDBBA0016
PubChem CID5283812
HMDB IDHMDB0002431
InChIKeyOBUOWZOYJNAMCZ-ORVKXXEISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(
17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20
+,21-,23+,24-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4(
[H])[C@]3([H])CC[C@]2([H])CCC1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
398.05Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.79Molar
Refractivity
107.77