Structure database (LMSD)

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LM IDLMST04010411
Common NameCygnocholic acid
Systematic Name3α,7α,15α-Trihydroxy-5β-cholan-24-oic Acid
Synonyms-
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 IDBBA0695
PubChem CID5284154
CHEBI ID138876
InChIKeyKAOKDEFHEADBNL-BLLLHDCFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H40O5/c1-13(4-5-20(28)29)17-12-19(27)22-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17-,18-,19+,21+,22+,23+,24-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)C[C@H](O)[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
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MS SpectraView MoNA MS spectra     
StatusActive
ReferencesIdentification of a novel bile acid in swans, tree ducks, and geese: 3alpha,7alpha,15alpha-trihydroxy-5beta-cholan-24-oic acid.
J Lipid Res, 2006
DOI: 10.1194/jlr.m600149-jlr200
PMID: 16648547
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