Structure database (LMSD)
Return to Databases Overview

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST04010001
Common NameCholic acid (W)
Systematic Name3α,7α,12α-trihydroxy-5β-cholan-24-oic acid
SynonymsCholic Acid
Exact Mass
408.2876 (neutral)    Calculate m/z:
FormulaC24H40O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC24 bile acids, alcohols, and derivatives [ST0401]
AbbrevST 24:1;O5
LIPIDBANK IDBBA0084
PubChem CID221493
KEGG IDC00695
HMDB IDHMDB0000505
CHEBI ID16359
SWISSLIPIDS IDSLM:000000859
CAYMAN ID31347
InChIKeyBHQCQFFYRZLCQQ-OELDTZBJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
Click to highlight InChI
SMILES
[C@]12([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(O)=O)CC[C@@]21[H])[H]
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume		415.63Topological Polar
Surface Area		97.99Hydrogen
Bond Donors		4Hydrogen
Bond Acceptors		5
 logP4.31Molar
Refractivity		111.57