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CHEBI:168878 - {4-[2,3-dioxo-3-(2,4,6-trihydroxy-3-methoxyphenyl)propyl]-2-hydroxy-6-methoxyphenyl}oxidanesulfonic acid

ChEBI IDCHEBI:168878
ChEBI Name{4-[2,3-dioxo-3-(2,4,6-trihydroxy-3-methoxyphenyl)propyl]-2-hydroxy-6-methoxyphenyl}oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H16O12S
Net Charge0
Average Mass444.370
Monoisotopic Mass444.03625
SMILESCOc1cc(CC(=O)C(=O)c2c(O)cc(O)c(OC)c2O)cc(O)c1OS(=O)(=O)O
InChIInChI=1S/C17H16O12S/c1-27-12-5-7(4-10(20)16(12)29-30(24,25)26)3-9(19)14(22)13-8(18)6-11(21)17(28-2)15(13)23/h4-6,18,20-21,23H,3H2,1-2H3,(H,24,25,26)
InChIKeyJYLTUFFFZUPLIE-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
{4-[2,3-dioxo-3-(2,4,6-trihydroxy-3-methoxyphenyl)propyl]-2-hydroxy-6-methoxyphenyl}oxidanesulfonic acid (CHEBI:168878) is a chalcones (CHEBI:23086)
IUPAC Name 
[4-[2,3-dioxo-3-(2,4,6-trihydroxy-3-methoxyphenyl)propyl]-2-hydroxy-6-methoxyphenyl] hydrogen sulate
Manual XrefsDatabases
HMDB0128847HMDB
74852363ChemSpider