RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0007342
RefMet nameIsocaproylglycine
Systematic name2-(4-methylpentanoylamino)acetic acid
SynonymsPubChem Synonyms
Exact mass173.105194 (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
FormulaC8H15NO3View other entries in RefMet with this formula
Molecular descriptors
Molfile201492 (Download molfile/View MW Metabolite Database details)
InChI
InChIKeyBQIHXZIDVMRVRP-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(C)CCC(=O)NCC(=O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassAmino acids
Distribution of Isocaproylglycine in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
PlatformPlatform (MS/NMR) used for detection
ChromatographyChromatography methods used for detection
StudiesNMDR Studies reporting Isocaproylglycine
External Links
Pubchem CID28777652
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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