Structure database (LMSD)

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LM IDLMST04050010
Common NameDinorlithocholic acid
Systematic Name24-dinor-3α-hydroxy-5β-cholan-22-oic acid
Synonyms-
Exact Mass
348.2664 (neutral)    Calculate m/z:
FormulaC22H36O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC22 bile acids, alcohols, and derivatives [ST0405]
AbbrevST 22:1;O3
PubChem CID101026764
InChIKeyMXPSDGOATJUNDN-SLUXPVAOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H36O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h13-19,23H,4-12H2,1-3H3,(H,24,25)/t13-,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])CC[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
363.45Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.01Molar
Refractivity
98.54