RefMet Compound Details

MW structure2004 (View MW Metabolite Database details)
RefMet name2-Isopropylmalic acid
Alternative nameFA 5:0;O
Systematic name(2S)-2-isopropyl-2-hydroxy-butanedioic acid
SMILESCC(C)[C@@](CC(=O)O)(C(=O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionFA 7:1;O3 View other entries in RefMet with this sum composition
Exact mass176.068475 (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
FormulaC7H12O5View other entries in RefMet with this formula
InChIInChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1
InChIKeyBITYXLXUCSKTJS-ZETCQYMHSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty acids
Sub ClassHydroxy FA
Pubchem CID5280523
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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