EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:169201 - {2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid

ChEBI IDCHEBI:169201
ChEBI Name{2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H20O13S
Net Charge0
Average Mass524.456
Monoisotopic Mass524.06246
SMILESCOc1cc(-c2cc(=O)c3c(O)c(C4OC(C)C(=O)C(O)C4OS(=O)(=O)O)c(O)cc3o2)ccc1O
InChIInChI=1S/C22H20O13S/c1-8-18(26)20(28)22(35-36(29,30)31)21(33-8)17-12(25)7-15-16(19(17)27)11(24)6-13(34-15)9-3-4-10(23)14(5-9)32-2/h3-8,20-23,25,27-28H,1-2H3,(H,29,30,31)
InChIKeyPTYYTRCNRAWUSQ-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-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid (CHEBI:169201) is a C-glycosyl compound (CHEBI:20857)
{2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid (CHEBI:169201) is a flavonoids (CHEBI:72544)
IUPAC Name 
[2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl] hydrogen sulate
Manual XrefsDatabases
HMDB0127334HMDB