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CHEBI:186650 - [2-methoxy-4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid

ChEBI IDCHEBI:186650
ChEBI Name[2-methoxy-4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H14O10S
Net Charge0
Average Mass398.345
Monoisotopic Mass398.03077
SMILESCOc1cc(C2Oc3cc(O)cc(O)c3C(=O)C2O)ccc1OS(=O)(=O)O
InChIInChI=1S/C16H14O10S/c1-24-11-4-7(2-3-10(11)26-27(21,22)23)16-15(20)14(19)13-9(18)5-8(17)6-12(13)25-16/h2-6,15-18,20H,1H3,(H,21,22,23)
InChIKeyPTRIFCOTNHIJMK-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
[2-methoxy-4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid (CHEBI:186650) is a ether (CHEBI:25698)
[2-methoxy-4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid (CHEBI:186650) is a flavonoids (CHEBI:72544)
IUPAC Name 
[2-methoxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] hydrogen sulate
Manual XrefsDatabases
HMDB0126581HMDB
74851937ChemSpider