RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0153397
RefMet nameChorismic acid
Systematic name(3R,4R)-3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
SynonymsPubChem Synonyms
Sum CompositionFA 10:5;O4 View other entries in RefMet with this sum composition
Exact mass226.047740 (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
FormulaC10H10O6View other entries in RefMet with this formula
Molecular descriptors
Molfile41906 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1
InChIKeyWTFXTQVDAKGDEY-HTQZYQBOSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassFatty Acyls
Main ClassFatty acids
Sub ClassDicarboxylic acids
Distribution of Chorismic acid in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Chorismic acid
External Links
Pubchem CID12039
ChEBI ID17333
KEGG IDC00251
HMDB IDHMDB0012199
Chemspider ID11542
Spectral data for Chorismic acid standards
BMRB ID(NMR)View NMR spectra
NP-MRD ID(NMR)View NMR spectra
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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