Structure database (LMSD)

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LM IDLMST04010003
Common NameLithocholic acid
Systematic Name3α-Hydroxy-5β-cholan-24-oic Acid
Synonyms-
Exact Mass
376.2977 (neutral)    Calculate m/z:
FormulaC24H40O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC24 bile acids, alcohols, and derivatives [ST0401]
LIPIDBANK IDBBA0003
PubChem CID9903
KEGG IDC03990
HMDB IDHMDB0000761
CHEBI ID16325
SWISSLIPIDS IDSLM:000485651
CAYMAN ID20253
InChIKeySMEROWZSTRWXGI-HVATVPOCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)
21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20
+,21+,23+,24-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]
3([H])CC[C@]2([H])C[C@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
398.05Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.79Molar
Refractivity
107.77