RefMet Compound Details

MW structure36676 (View MW Metabolite Database details)
RefMet nameGlycoursodeoxycholic acid
Systematic nameN-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)-glycine
Canonical SMILESC[C@@H](CCC(=O)NCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O
Exact mass449.3141View other entries in RefMet with this exact mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC26H43NO5View other entries in RefMet with this formula
InChIInChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
InChIKeyGHCZAUBVMUEKKP-XROMFQGDSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassBile acids
Sub classC24 bile acids
Pubchem CID12310288
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