Structure database (LMSD)

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LM IDLMST04060023
Common NameNorlithocholic acid
Systematic Name24-nor-3α-hydroxy-5β-cholan-23-oic acid
Synonyms-
Exact Mass
362.2821 (neutral)    Calculate m/z:
FormulaC23H38O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC23 bile acids, alcohols, and derivatives [ST0406]
AbbrevST 23:1;O3
PubChem CID14312275
InChIKeyBIGINLZPDKMEPQ-RLEVVIJMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H38O3/c1-14(12-21(25)26)18-6-7-19-17-5-4-15-13-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h14-20,24H,4-13H2,1-3H3,(H,25,26)/t14-,15-,16-,17+,18-,19+,20+,22+,23-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC(=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 Atoms26Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
380.75Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.40Molar
Refractivity
103.15