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CHEBI:169287 - 2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-(sulfooxy)butanedioic acid

ChEBI IDCHEBI:169287
ChEBI Name2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-(sulfooxy)butanedioic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC14H14O12S
Net Charge0
Average Mass406.321
Monoisotopic Mass406.02060
SMILESCOc1cc(/C=C/C(=O)OC(C(=O)O)C(OS(=O)(=O)O)C(=O)O)ccc1O
InChIInChI=1S/C14H14O12S/c1-24-9-6-7(2-4-8(9)15)3-5-10(16)25-11(13(17)18)12(14(19)20)26-27(21,22)23/h2-6,11-12,15H,1H3,(H,17,18)(H,19,20)(H,21,22,23)/b5-3+
InChIKeyXWUODGWCMOMUQU-HWKANZROSA-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-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-(sulfooxy)butanedioic acid (CHEBI:169287) is a hydroxycinnamic acid (CHEBI:24689)
IUPAC Name 
2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-sulooxybutanedioic acid