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CHEBI:167996 - 5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-4-(sulfooxy)cyclohex-1-ene-1-carboxylic acid

ChEBI IDCHEBI:167996
ChEBI Name5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-4-(sulfooxy)cyclohex-1-ene-1-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H16O11S
Net Charge0
Average Mass416.360
Monoisotopic Mass416.04133
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC1CC(C(=O)O)=CC(O)C1OS(=O)(=O)O
InChIInChI=1S/C16H16O11S/c17-10-3-1-8(5-11(10)18)2-4-14(20)26-13-7-9(16(21)22)6-12(19)15(13)27-28(23,24)25/h1-6,12-13,15,17-19H,7H2,(H,21,22)(H,23,24,25)/b4-2+
InChIKeyOSQOSDCSYSIPFY-DUXPYHPUSA-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)
5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-4-(sulfooxy)cyclohex-1-ene-1-carboxylic acid (CHEBI:167996) is a hydroxycinnamic acid (CHEBI:24689)
IUPAC Name 
5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxy-4-sulooxycyclohexene-1-carboxylic acid
Manual XrefsDatabases
HMDB0130155HMDB