RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0156612
RefMet nameGly-betaMCA
Systematic nameN-(3alpha,6beta,7beta-trihydroxy-5beta-cholan-24-oyl)-glycine
SynonymsPubChem Synonyms
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
Molecular descriptors
Molfile201497 (Download molfile/View MW Metabolite Database details)
InChI
InChIKeyZQYUKJFJPJDMMR-IIWZPVADSA-NView other enantiomers/diastereomers of this metabolite in RefMet
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)
Chemical/Biochemical Classification
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC24 Bile acids
Distribution of Gly-betaMCA in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Gly-betaMCA
External Links
Pubchem CID137333454
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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