RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0153676
RefMet name2-Hydroxyisocaproic acid
Alternative nameFA 5:0;2OH,4Me
Systematic name2S-hydroxy-4-methyl-pentanoic acid
SynonymsPubChem Synonyms
Sum CompositionFA 6:0;O View other entries in RefMet with this sum composition
Exact mass132.078645 (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
FormulaC6H12O3View other entries in RefMet with this formula
Molecular descriptors
Molfile1518 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKeyLVRFTAZAXQPQHI-YFKPBYRVSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(C)C[C@@H](C(=O)O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassFatty Acyls
Main ClassFatty acids
Sub ClassHydroxy FA
Distribution of 2-Hydroxyisocaproic acid 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 2-Hydroxyisocaproic acid
External Links
Pubchem CID83697
LIPID MAPSLMFA01050408
ChEBI ID44510
HMDB IDHMDB0000746
Chemspider ID75520
Spectral data for 2-Hydroxyisocaproic acid standards
NP-MRD ID(NMR)View NMR spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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