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

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ChEBI Name Isoscutellarein 4'-methyl ether 8-(2'',4''-disulfatoglucuronide)
ChEBI ID CHEBI:187857
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H20O18S2
Net Charge 0
Average Mass 636.500
Monoisotopic Mass 636.00911
InChI InChI=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
InChIKey MANWEJPUTNQLGH-WBFMQAQRSA-N
SMILES S(O[C@H]1[C@H](O)C(OS(O)(=O)=O)[C@@H](OC1C(O)=O)OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(OC)C=C4)(O)(=O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 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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