Structure database (LMSD)

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LM IDLMST04070035
Common NameHomolithocholic acid
Systematic Name24-homo-3α-hydroxy-5β-cholan-25-oic acid
Synonyms-
Exact Mass
390.3134 (neutral)    Calculate m/z:
FormulaC25H42O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC25 bile acids, alcohols, and derivatives [ST0407]
AbbrevST 25:1;O3
PubChem CID15739299
InChIKeyKIRMEPQLDNGRBP-ULCLHEGSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H42O3/c1-16(5-4-6-23(27)28)20-9-10-21-19-8-7-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,4-15H2,1-3H3,(H,27,28)/t16-,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])CC[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
415.35Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.18Molar
Refractivity
112.39