Structure database (LMSD)

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LM IDLMST04020040
Common NameDihomomurideoxycholic acid
Systematic Name24-dihomo-3α,6β-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 CID118701772
InChIKeyVIVZSRXQGPIYIQ-CZNXQHJVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H44O4/c1-16(6-4-5-7-24(29)30)19-8-9-20-18-15-23(28)22-14-17(27)10-12-26(22,3)21(18)11-13-25(19,20)2/h16-23,27-28H,4-15H2,1-3H3,(H,29,30)/t16-,17-,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])C[C@@H](O)[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