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CHEBI:169555 - 3-hydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-7-(sulfinooxy)-3,4-dihydro-2H-1-benzopyran-5-olate

ChEBI IDCHEBI:169555
ChEBI Name3-hydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-7-(sulfinooxy)-3,4-dihydro-2H-1-benzopyran-5-olate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H16O11S2
Net Charge0
Average Mass448.427
Monoisotopic Mass448.01340
SMILESCOc1cc(C2Oc3cc(OS(=O)O)cc(O)c3CC2O)ccc1OS(=O)(=O)O
InChIInChI=1S/C16H16O11S2/c1-24-15-4-8(2-3-13(15)27-29(21,22)23)16-12(18)7-10-11(17)5-9(26-28(19)20)6-14(10)25-16/h2-6,12,16-18H,7H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyJMSXTCWLPRHRJJ-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-hydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-7-(sulfinooxy)-3,4-dihydro-2H-1-benzopyran-5-olate (CHEBI:169555) is a catechin (CHEBI:23053)
IUPAC Name 
[4-(3,5-dihydroxy-7-sulinooxy-3,4-dihydro-2H-chromen-2-yl)-2-methoxyphenyl] hydrogen sulate
Manual XrefsDatabases
HMDB0127822HMDB
74852033ChemSpider