Structure database (LMSD)

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LM IDLMST04060026
Common NameNor-β-muricholic acid
Systematic Name24-nor-3α,6β,7β-trihydroxy-5β-cholan-23-oic acid
Synonyms-
Exact Mass
394.2719 (neutral)    Calculate m/z:
FormulaC23H38O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC23 bile acids, alcohols, and derivatives [ST0406]
AbbrevST 23:1;O5
PubChem CID118701762
InChIKeyMKGBMQFRNGPURO-FGKJBDTKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H38O5/c1-12(10-18(25)26)14-4-5-15-19-16(7-9-22(14,15)2)23(3)8-6-13(24)11-17(23)20(27)21(19)28/h12-17,19-21,24,27-28H,4-11H2,1-3H3,(H,25,26)/t12-,13-,14-,15+,16+,17+,19+,20+,21-,22-,23-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC(=O)O)CC[C@@]4([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
398.33Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.92Molar
Refractivity
106.96