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CHEBI:168981 - {2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid

ChEBI IDCHEBI:168981
ChEBI Name{2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H22O13S
Net Charge0
Average Mass526.472
Monoisotopic Mass526.07811
SMILESCOc1ccc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(O)C4OS(=O)(=O)O)c(O)cc3o2)cc1
InChIInChI=1S/C22H22O13S/c1-32-10-4-2-9(3-5-10)13-6-11(24)16-14(33-13)7-12(25)17(19(16)27)21-22(35-36(29,30)31)20(28)18(26)15(8-23)34-21/h2-7,15,18,20-23,25-28H,8H2,1H3,(H,29,30,31)
InChIKeyZOAARWXRIZOUHS-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-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid (CHEBI:168981) is a C-glycosyl compound (CHEBI:20857)
{2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid (CHEBI:168981) is a flavonoids (CHEBI:72544)
IUPAC Name 
[2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulate
Manual XrefsDatabases
HMDB0127111HMDB