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CHEBI:169038 - 2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid

ChEBI IDCHEBI:169038
ChEBI Name2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H16O11S
Net Charge0
Average Mass440.382
Monoisotopic Mass440.04133
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC(Cc1ccc(O)c(OS(=O)(=O)O)c1)C(=O)O
InChIInChI=1S/C18H16O11S/c19-12-4-1-10(7-14(12)21)3-6-17(22)28-16(18(23)24)9-11-2-5-13(20)15(8-11)29-30(25,26)27/h1-8,16,19-21H,9H2,(H,23,24)(H,25,26,27)/b6-3+
InChIKeyUBKQDFBKGWYEBD-ZZXKWVIFSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid (CHEBI:169038) is a hydroxycinnamic acid (CHEBI:24689)
IUPAC Name 
2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxy-3-sulooxyphenyl)propanoic acid
Manual XrefsDatabases
74851571ChemSpider
HMDB0124966HMDB