Structure database (LMSD)

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LM IDLMST04070033
Common NameHomoursodeoxycholic acid
Systematic Name24-homo-3α,7β-dihydroxy-5β-cholan-25-oic acid
Synonyms-
Exact Mass
406.3083 (neutral)    Calculate m/z:
FormulaC25H42O4
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC25 bile acids, alcohols, and derivatives [ST0407]
AbbrevST 25:1;O4
PubChem CID128009
InChIKeyZKKGBMOMGYRROF-ZQMFMVRBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H42O4/c1-15(5-4-6-22(28)29)18-7-8-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,4-14H2,1-3H3,(H,28,29)/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(=O)O)CC[C@@]4([H])[C@]3([H])[C@@H](O)C[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
424.14Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.44Molar
Refractivity
114.29