RefMet Compound Details

MW structure36981 (View MW Metabolite Database details)
RefMet nameGlycolithocholic acid
Canonical SMILESC[C@@H](CCC(=O)NCC(O)=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C
Exact mass433.3192View other entries in RefMet with this exact mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC26H43NO4View other entries in RefMet with this formula
InChIInChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1
InChIKeyXBSQTYHEGZTYJE-OETIFKLTSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassBile acids
Sub classC24 bile acids
Pubchem CID115245
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