Structure database (LMSD)

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LM IDLMST04010255
Common Name-
Systematic Name3α,19-Dihydroxy-5β-cholan-24-oic Acid
Synonyms-
Exact Mass
392.2927 (neutral)    Calculate m/z:
FormulaC24H40O4
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC24 bile acids, alcohols, and derivatives [ST0401]
AbbrevST 24:1;O4
LIPIDBANK IDBBA0255
PubChem CID5284008
InChIKeyVZLIYFATFXNWOI-LAEXRQGVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H40O4/c1-15(3-8-22(27)28)19-6-7-20-18-5-4-16-13-17(26)9-12-24(16,14-25)21(18)10-11-23(19,20)2/h15-21,25-26H,3-14H2,1-2H3,(H,27,28)/t15-,16-,17-,18+,19-,20+,21+,23-,24-/m1/s1
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SMILES
C1[C@]2(CO)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
406.84Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.05Molar
Refractivity
109.67