Structure database (LMSD)

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LM IDLMST04070031
Common NameHomodeoxycholic acid
Systematic Name24-homo-3α,12α-dihydroxy-5β-cholan-25-oic acid
Synonyms-
Exact Mass
420.2876 (neutral)    Calculate m/z:
FormulaC25H40O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC25 bile acids, alcohols, and derivatives [ST0407]
PubChem CID118701751
InChIKeyNTGHGWPWDFOUIA-SVBWUSGOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H40O5/c1-14(21(27)8-9-23(29)30)18-6-7-19-17-5-4-15-12-16(26)10-11-24(15,2)20(17)13-22(28)25(18,19)3/h14-20,22,26,28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16+,17-,18+,19-,20-,22-,24-,25+/m0/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)C(=O)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 Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
430.29Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP4.62Molar
Refractivity
114.68