Structure database (LMSD)

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LM IDLMST04070029
Common Name(23S)-methylcholic acid
Systematic Name(23S)-methyl-3α,7α,12α-trihydroxy-5β-cholan-24-oic acid
Synonyms-
Exact Mass
422.3032 (neutral)    Calculate m/z:
FormulaC25H42O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC25 bile acids, alcohols, and derivatives [ST0407]
AbbrevST 25:1;O5
PubChem CID17756586
CHEBI ID488147
InChIKeyXKZHNFLHDHLLRG-WKZZHUGKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1
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SMILES
C1C[C@@H](O)C[C@@]2([H])C[C@@H](O)[C@]3([H])[C@@]([H])([C@]21C)C[C@H](O)[C@]1(C)[C@]([C@H](C)C[C@H](C)C(=O)O)([H])CC[C@]13[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
432.93Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP4.55Molar
Refractivity
116.12