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CHEBI:169448 - 3-hydroxy-5-sulfino-2-[3-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-olate

ChEBI IDCHEBI:169448
ChEBI Name3-hydroxy-5-sulfino-2-[3-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-olate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H14O9S2
Net Charge0
Average Mass402.402
Monoisotopic Mass402.00792
SMILESO=S(O)c1cc(O)cc2c1CC(O)C(c1cccc(OS(=O)(=O)O)c1)O2
InChIInChI=1S/C15H14O9S2/c16-9-5-13-11(14(6-9)25(18)19)7-12(17)15(23-13)8-2-1-3-10(4-8)24-26(20,21)22/h1-6,12,15-17H,7H2,(H,18,19)(H,20,21,22)
InChIKeyNECJPUAWDVKCNT-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-5-sulfino-2-[3-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-olate (CHEBI:169448) is a hydroxyflavan (CHEBI:72010)
IUPAC Name 
3,7-dihydroxy-2-(3-sulooxyphenyl)-3,4-dihydro-2H-chromene-5-sulinic acid
Manual XrefsDatabases
74852029ChemSpider
HMDB0127816HMDB