Structure database (LMSD)
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  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]
LIPIDBANK IDBBA0084
PubChem CID221493
KEGG IDC00695
HMDB IDHMDB0000505
CHEBI ID16359
SWISSLIPIDS IDSLM:000000859
CAYMAN ID20250
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
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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]
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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