Structure database (LMSD)

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LM IDLMST04020035
Common NameDihomolithocholic acid
Systematic Name24-dihomo-3α-hydroxy-5β-cholan-26-oic acid
Synonyms-
Exact Mass
404.3290 (neutral)    Calculate m/z:
FormulaC26H44O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC26 bile acids, alcohols, and derivatives [ST0402]
AbbrevST 26:1;O3
PubChem CID101012650
InChIKeyFFEXYSPMUAOYQN-GBURMNQMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H44O3/c1-17(6-4-5-7-24(28)29)21-10-11-22-20-9-8-18-16-19(27)12-14-25(18,2)23(20)13-15-26(21,22)3/h17-23,27H,4-16H2,1-3H3,(H,28,29)/t17-,18-,19-,20+,21-,22+,23+,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])CC[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
432.65Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.57Molar
Refractivity
117.00