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CHEBI:169370 - 3,6-dihydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-5-sulfino-3,4-dihydro-2H-1-benzopyran-7-olate

ChEBI IDCHEBI:169370
ChEBI Name3,6-dihydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-5-sulfino-3,4-dihydro-2H-1-benzopyran-7-olate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H16O11S2
Net Charge0
Average Mass448.427
Monoisotopic Mass448.01340
SMILESCOc1cc(C2Oc3cc(O)c(O)c(S(=O)O)c3CC2O)ccc1OS(=O)(=O)O
InChIInChI=1S/C16H16O11S2/c1-25-13-4-7(2-3-11(13)27-29(22,23)24)15-10(18)5-8-12(26-15)6-9(17)14(19)16(8)28(20)21/h2-4,6,10,15,17-19H,5H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyCQXXSJPMRNXYQY-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)
3,6-dihydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-5-sulfino-3,4-dihydro-2H-1-benzopyran-7-olate (CHEBI:169370) is a ether (CHEBI:25698)
3,6-dihydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-5-sulfino-3,4-dihydro-2H-1-benzopyran-7-olate (CHEBI:169370) is a flavonoids (CHEBI:72544)
IUPAC Name 
3,6,7-trihydroxy-2-(3-methoxy-4-sulooxyphenyl)-3,4-dihydro-2H-chromene-5-sulinic acid
Manual XrefsDatabases
74852025ChemSpider
HMDB0127804HMDB