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CHEBI:169406 - [4-({[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid

ChEBI IDCHEBI:169406
ChEBI Name[4-({[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H18O14S
Net Charge0
Average Mass538.439
Monoisotopic Mass538.04173
SMILESO=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(OS(=O)(=O)O)c(O)c1
InChIInChI=1S/C22H18O14S/c23-10-5-12(24)11-7-18(20(34-17(11)6-10)8-1-13(25)19(29)14(26)2-8)35-22(30)9-3-15(27)21(16(28)4-9)36-37(31,32)33/h1-6,18,20,23-29H,7H2,(H,31,32,33)
InChIKeyLXQMSJHFJDIKAS-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-({[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid (CHEBI:169406) is a catechin (CHEBI:23053)
IUPAC Name 
[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-sulooxybenzoate
Manual XrefsDatabases
HMDB0141557HMDB
74854187ChemSpider