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CHEBI:169337 - [2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid

ChEBI IDCHEBI:169337
ChEBI Name[2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H12O11S
Net Charge0
Average Mass412.328
Monoisotopic Mass412.01003
SMILESCOc1c(O)cc2oc(-c3ccc(O)c(OS(=O)(=O)O)c3)c(O)c(=O)c2c1O
InChIInChI=1S/C16H12O11S/c1-25-16-8(18)5-10-11(13(16)20)12(19)14(21)15(26-10)6-2-3-7(17)9(4-6)27-28(22,23)24/h2-5,17-18,20-21H,1H3,(H,22,23,24)
InChIKeyMEQVPFQDDJWDBK-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-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid (CHEBI:169337) is a hydroxyflavan (CHEBI:72010)
IUPAC Name 
[2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulate
Manual XrefsDatabases
HMDB0128779HMDB
74852350ChemSpider