RefMet Compound Details

RefMet IDRM0027345
MW structure37954 (View MW Metabolite Database details)
RefMet nameCaffeic acid   Species distribution   Sample source distribution
Systematic name(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
SMILESc1cc(c(cc1/C=C\C(=O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass180.042260 (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
FormulaC9H8O4View other entries in RefMet with this formula
InChIInChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-
InChIKeyQAIPRVGONGVQAS-RQOWECAXSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassPhenylpropanoids
Sub ClassCinnamic acids
Pubchem CID1549111
ChEBI ID17395
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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