RefMet Compound Details

RefMet IDRM0128383
MW structure73594 (View MW Metabolite Database details)
RefMet nameGlycohyocholic acid
Alternative nameGly-HCA
Systematic nameN-(3alpha,6alpha,7alpha-trihydroxy-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]1[C@H]([C@H]3O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass465.309039 (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
FormulaC26H43NO6View other entries in RefMet with this formula
InChIInChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,2
2-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1
InChIKeyZQYUKJFJPJDMMR-ZDWCHQGWSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC24 Bile acids
Pubchem CID71361462
ChEBI ID133176
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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