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CHEBI:187752 - 8-Hydroxyapigenin 8-(2'',4''-disulfatoglucuronide)

ChEBI IDCHEBI:187752
ChEBI Name8-Hydroxyapigenin 8-(2'',4''-disulfatoglucuronide)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H18O18S2
Net Charge0
Average Mass622.491
Monoisotopic Mass621.99346
SMILESO=C(O)C1O[C@@H](Oc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C(OS(=O)(=O)O)[C@@H](O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C21H18O18S2/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)15(16(13)35-12)36-21-18(39-41(32,33)34)14(26)17(38-40(29,30)31)19(37-21)20(27)28/h1-6,14,17-19,21-23,25-26H,(H,27,28)(H,29,30,31)(H,32,33,34)/t14-,17-,18?,19?,21+/m0/s1
InChIKeyQOKHDJUJQRSHRZ-NTGQEOJBSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
8-Hydroxyapigenin 8-(2'',4''-disulfatoglucuronide) (CHEBI:187752) is a flavonoids (CHEBI:72544)
8-Hydroxyapigenin 8-(2'',4''-disulfatoglucuronide) (CHEBI:187752) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(3S,4S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-4-hydroxy-3,5-disulooxyoxane-2-carboxylic acid
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