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CHEBI:180857 - ({6-[5,7-dihydroxy-4-oxo-8-(3,4,5-trihydroxyoxan-2-yl)-2-(2,4,5-trihydroxyphenyl)-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid

ChEBI IDCHEBI:180857
ChEBI Name({6-[5,7-dihydroxy-4-oxo-8-(3,4,5-trihydroxyoxan-2-yl)-2-(2,4,5-trihydroxyphenyl)-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H28O19S
Net Charge0
Average Mass676.558
Monoisotopic Mass676.09455
SMILESO=c1cc(-c2cc(O)c(O)cc2O)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(COS(=O)(=O)O)C(O)C(O)C3O)c(O)c12
InChIInChI=1S/C26H28O19S/c27-7-2-9(29)8(28)1-6(7)12-3-10(30)14-19(34)15(26-23(38)21(36)18(33)13(45-26)5-43-46(39,40)41)20(35)16(24(14)44-12)25-22(37)17(32)11(31)4-42-25/h1-3,11,13,17-18,21-23,25-29,31-38H,4-5H2,(H,39,40,41)
InChIKeyZMCTWFLMSDEVFH-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) MetaboLights (MTBLS2150)
ChEBI Ontology
Outgoing Relation(s)
({6-[5,7-dihydroxy-4-oxo-8-(3,4,5-trihydroxyoxan-2-yl)-2-(2,4,5-trihydroxyphenyl)-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid (CHEBI:180857) is a C-glycosyl compound (CHEBI:20857)
({6-[5,7-dihydroxy-4-oxo-8-(3,4,5-trihydroxyoxan-2-yl)-2-(2,4,5-trihydroxyphenyl)-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid (CHEBI:180857) is a flavonoids (CHEBI:72544)
IUPAC Name 
[6-[5,7-dihydroxy-4-oxo-8-(3,4,5-trihydroxyoxan-2-yl)-2-(2,4,5-trihydroxyphenyl)chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulate
Manual XrefsDatabases
HMDB0126903HMDB