RefMet Compound Details

RefMet IDRM0134989
MW structure2028 (View MW Metabolite Database details)
RefMet nameMesaconic acid   Species distribution   Sample source distribution
Systematic name2-methyl-2E-butenedioic acid
SMILESC/C(=C\C(=O)O)/C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionFA 5:2;O2 View other entries in RefMet with this sum composition
Exact mass130.026610 (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
FormulaC5H6O4View other entries in RefMet with this formula
InChIInChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
InChIKeyHNEGQIOMVPPMNR-NSCUHMNNSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty acids
Sub ClassDicarboxylic acids
Pubchem CID638129
ChEBI ID16600
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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