Structure database (LMSD)

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LM IDLMST04070028
Common Name-
Systematic Name7b-Hydroxy-3-oxo-5b-cholan-24-oate
Synonyms-
Exact Mass
404.2927 (neutral)    Calculate m/z:
FormulaC25H40O4
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC25 bile acids, alcohols, and derivatives [ST0407]
PubChem CID14077678
HMDB IDHMDB00541
InChIKeyXHRLTYUHWGHDCJ-JFRFJXPMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-21,23,27H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,21+,23+,24+,25-/m1/s1
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SMILES
[C@@]12([H])[C@@H](O)C[C@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@]([H])(C)CCC(=O)OC)CC[C@@]21[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
421.50Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP5.06Molar
Refractivity
112.54