RefMet Compound Details

RefMet IDRM0158184
MW structure71608 (View MW Metabolite Database details)
RefMet nameGlycohyodeoxycholic acid
Systematic nameN-(3alpha,6alpha-dihydroxy-5beta-cholan-24-oyl)-glycine
SMILESC[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H]([C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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(4-7-23(30)27-14-24(31)32)18-5-6-19-17-13-22(29)21-12-16(28)8-10-26(21,3)20(17)9-11-25(18,19)2/h15-22,28-2
9H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17+,18-,19+,20+,21+,22+,25-,26-/m1/s1
InChIKeySPOIYSFQOFYOFZ-BRDORRHWSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC24 Bile acids
Pubchem CID114611
ChEBI ID166732
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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