RefMet Compound Details

MW structure36676 (View MW Metabolite Database details)
RefMet nameGlycoursodeoxycholic acid
Systematic nameN-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)-glycine
SMILESC[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@@H]3O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionST 24:1;O4;G View other entries in RefMet with this sum composition
Exact mass449.314124 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) 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/h15-21,24,2
8-29H,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
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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