Structure database (LMSD)

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LM IDLMST04020033
Common NameDihomoursodeoxycholic acid
Systematic Name24-dihomo-3α,7β-dihydroxy-5β-cholan-26-oic acid
Synonyms-
Exact Mass
420.3240 (neutral)    Calculate m/z:
FormulaC26H44O4
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC26 bile acids, alcohols, and derivatives [ST0402]
AbbrevST 26:1;O4
PubChem CID101882379
InChIKeyISELACRIJKHUTE-LBSADWJPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H44O4/c1-16(6-4-5-7-23(29)30)19-8-9-20-24-21(11-13-26(19,20)3)25(2)12-10-18(27)14-17(25)15-22(24)28/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCCC(=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 Bonds6
 van der Waals
Molecular Volume
441.44Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.83Molar
Refractivity
118.91