Structure database (LMSD)

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LM IDLMST04020030
Common NameDihomocholic acid
Systematic Name24-dihomo-3α,7α,12α-trihydroxy-5β-cholan-26-oic acid
Synonyms-
Exact Mass
436.3189 (neutral)    Calculate m/z:
FormulaC26H44O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC26 bile acids, alcohols, and derivatives [ST0402]
AbbrevST 26:1;O5
PubChem CID68921349
InChIKeyMLGBVVWQFBWIGT-HZAMXZRMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H44O5/c1-15(6-4-5-7-23(30)31)18-8-9-19-24-20(14-22(29)26(18,19)3)25(2)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,4-14H2,1-3H3,(H,30,31)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/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)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 Atoms31Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
450.23Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP5.09Molar
Refractivity
120.81