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CHEBI:187857 - Isoscutellarein 4'-methyl ether 8-(2'',4''-disulfatoglucuronide)

ChEBI IDCHEBI:187857
ChEBI NameIsoscutellarein 4'-methyl ether 8-(2'',4''-disulfatoglucuronide)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H20O18S2
Net Charge0
Average Mass636.518
Monoisotopic Mass636.00911
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(O)c(O[C@@H]4OC(C(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)C4OS(=O)(=O)O)c3o2)cc1
InChIInChI=1S/C22H20O18S2/c1-35-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)16(17(14)36-13)37-22-19(40-42(32,33)34)15(26)18(39-41(29,30)31)20(38-22)21(27)28/h2-7,15,18-20,22-23,25-26H,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t15-,18-,19?,20?,22+/m0/s1
InChIKeyMANWEJPUTNQLGH-WBFMQAQRSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Isoscutellarein 4'-methyl ether 8-(2'',4''-disulfatoglucuronide) (CHEBI:187857) is a flavonoids (CHEBI:72544)
Isoscutellarein 4'-methyl ether 8-(2'',4''-disulfatoglucuronide) (CHEBI:187857) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(3S,4S,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-4-hydroxy-3,5-disulooxyoxane-2-carboxylic acid
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