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CHEBI:168125 - [2,6-dihydroxy-4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid

ChEBI IDCHEBI:168125
ChEBI Name[2,6-dihydroxy-4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H12O12S
Net Charge0
Average Mass416.316
Monoisotopic Mass416.00495
SMILESO=C1c2c(cc(O)c(O)c2O)OC(c2cc(O)c(OS(=O)(=O)O)c(O)c2)C1O
InChIInChI=1S/C15H12O12S/c16-5-3-8-9(11(20)10(5)19)12(21)13(22)14(26-8)4-1-6(17)15(7(18)2-4)27-28(23,24)25/h1-3,13-14,16-20,22H,(H,23,24,25)
InChIKeyDNKPYEOULOFATE-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)
[2,6-dihydroxy-4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid (CHEBI:168125) is a catechin (CHEBI:23053)
IUPAC Name 
[2,6-dihydroxy-4-(3,5,6,7-tetrahydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] hydrogen sulate
Manual XrefsDatabases
74851685ChemSpider
HMDB0125294HMDB