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CHEBI:180717 - {6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-6-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid

ChEBI IDCHEBI:180717
ChEBI Name{6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-6-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H30O19S
Net Charge0
Average Mass690.585
Monoisotopic Mass690.11020
SMILESO=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(OS(=O)(=O)O)C(O)C3O)c(O)c12
InChIInChI=1S/C27H30O19S/c28-5-12-17(33)20(36)21(37)27(44-12)16-19(35)15(26-23(39)22(38)24(13(6-29)45-26)46-47(40,41)42)18(34)14-10(32)4-11(43-25(14)16)7-1-2-8(30)9(31)3-7/h1-4,12-13,17,20-24,26-31,33-39H,5-6H2,(H,40,41,42)
InChIKeyYWZBHVXMHUKNCQ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) Article
ChEBI Ontology
Outgoing Relation(s)
{6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-6-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid (CHEBI:180717) is a C-glycosyl compound (CHEBI:20857)
{6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-6-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid (CHEBI:180717) is a flavonoids (CHEBI:72544)
IUPAC Name 
[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-6-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulate
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