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CHEBI:188109 - Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside)

ChEBI IDCHEBI:188109
ChEBI NameIsoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H22O14S
Net Charge0
Average Mass542.471
Monoisotopic Mass542.07303
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(O)c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4OS(=O)(=O)O)c3o2)cc1
InChIInChI=1S/C22H22O14S/c1-32-10-4-2-9(3-5-10)14-7-12(25)16-11(24)6-13(26)19(20(16)33-14)35-22-21(36-37(29,30)31)18(28)17(27)15(8-23)34-22/h2-7,15,17-18,21-24,26-28H,8H2,1H3,(H,29,30,31)/t15?,17-,18+,21?,22+/m1/s1
InChIKeyICXGFKZMXFCHLZ-BNFARACKSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
ChEBI Ontology
Outgoing Relation(s)
Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside) (CHEBI:188109) is a flavonoids (CHEBI:72544)
Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside) (CHEBI:188109) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,4S,5S)-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulate
Manual XrefsDatabases
LMPK12111356LIPID MAPS
24844222ChemSpider