Structure database (LMSD)

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LM IDLMST04070041
Common NameHomoavicholic acid
Systematic Name24-homo-3α,7α,16α-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]
AbbrevST 25:1;O5
PubChem CID118701775
InChIKeyNKSUISQSQREBOX-UKYLPQCDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H42O5/c1-14(5-4-6-21(29)30)23-20(28)13-18-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16-,17+,18+,19-,20-,22-,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)[C@H](O)C[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