Structure database (LMSD)

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LM IDLMST04070030
Common NameHomocholic acid
Systematic Name24-homo-3α,7α,12α-trihydroxy-5β-cholan-25-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]
PubChem CID13990078
InChIKeyXOUBHVKCXRSUEN-SRNOMOOLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H42O5/c1-14(5-4-6-22(29)30)17-7-8-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])C[C@H](O)[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 Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
432.93Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP4.70Molar
Refractivity
116.19