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CHEBI:169559 - 3,6-dihydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-7-(sulfinooxy)-3,4-dihydro-2H-1-benzopyran-5-olate

ChEBI IDCHEBI:169559
ChEBI Name3,6-dihydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-7-(sulfinooxy)-3,4-dihydro-2H-1-benzopyran-5-olate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H16O12S2
Net Charge0
Average Mass464.426
Monoisotopic Mass464.00832
SMILESCOc1cc(C2Oc3cc(OS(=O)O)c(O)c(O)c3CC2O)ccc1OS(=O)(=O)O
InChIInChI=1S/C16H16O12S2/c1-25-12-4-7(2-3-10(12)28-30(22,23)24)16-9(17)5-8-11(26-16)6-13(27-29(20)21)15(19)14(8)18/h2-4,6,9,16-19H,5H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyBJGRFPAQNCGQAU-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)
3,6-dihydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-7-(sulfinooxy)-3,4-dihydro-2H-1-benzopyran-5-olate (CHEBI:169559) is a catechin (CHEBI:23053)
IUPAC Name 
[2-methoxy-4-(3,5,6-trihydroxy-7-sulinooxy-3,4-dihydro-2H-chromen-2-yl)phenyl] hydrogen sulate
Manual XrefsDatabases
74852034ChemSpider
HMDB0127823HMDB