Structure database (LMSD)

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LM IDLMST04050008
Common NameDinorursodeoxycholic acid
Systematic Name24-dinor-3α,7β-dihydroxy-5β-cholan-22-oic acid
Synonyms-
Exact Mass
364.2614 (neutral)    Calculate m/z:
FormulaC22H36O4
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC22 bile acids, alcohols, and derivatives [ST0405]
AbbrevST 22:1;O4
PubChem CID11143041
InChIKeyWQUYUZJNAIWNRJ-ONVGLGCPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H36O4/c1-12(20(25)26)15-4-5-16-19-17(7-9-22(15,16)3)21(2)8-6-14(23)10-13(21)11-18(19)24/h12-19,23-24H,4-11H2,1-3H3,(H,25,26)/t12-,13-,14+,15+,16-,17-,18-,19-,21-,22+/m0/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C(=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 Atoms26Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
372.24Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP4.27Molar
Refractivity
100.44