RefMet Compound Details

MW structure38366 (View MW Metabolite Database details)
RefMet nameRosmarinic acid
Systematic name(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
SMILESc1cc(c(cc1/C=C/C(=O)O[C@H](Cc1ccc(c(c1)O)O)C(=O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass360.084520 (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
FormulaC18H16O8View other entries in RefMet with this formula
InChIInChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t
16-/m1/s1
InChIKeyDOUMFZQKYFQNTF-WUTVXBCWSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassPhenylpropanoids
Sub ClassCinnamic acids
Pubchem CID5281792
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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