Structure database (LMSD)

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LM IDLMST04070036
Common NameHomohyodeoxycholic acid
Systematic Name24-homo-3α,6α-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]
PubChem CID118701756
InChIKeyXWAJPWYWLZPCBU-QWXHOCAMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H42O4/c1-15(5-4-6-23(28)29)18-7-8-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15-22,26-27H,4-14H2,1-3H3,(H,28,29)/t15-,16-,17+,18-,19+,20+,21+,22+,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[C@H](O)[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