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CHEBI:197176 - Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside)

ChEBI IDCHEBI:197176
ChEBI NameIsoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H34O18
Net Charge0
Average Mass694.595
Monoisotopic Mass694.17451
SMILESCC(=O)OCC1O[C@@H](OC2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3O)OC(COC(C)=O)[C@@H](O)[C@@H]2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H34O18/c1-11(32)43-9-19-22(37)25(40)27(42)30(47-19)49-29-26(41)23(38)20(10-44-12(2)33)48-31(29)46-18-8-16(36)21-15(35)7-17(45-28(21)24(18)39)13-3-5-14(34)6-4-13/h3-8,19-20,22-23,25-27,29-31,34,36-42H,9-10H2,1-2H3/t19?,20?,22-,23-,25+,26+,27?,29?,30+,31-/m1/s1
InChIKeyPWOFHOJJMWJGLT-QLIHZZAMSA-N
Species of MetaboliteComponentSourceComments
Cannabis sativa (ncbitaxon:3483) inflorescence (BTO:0000628) MetaboLights (MTBLS6032) Strain: Cannabis sativa var. DMG265
ChEBI Ontology
Outgoing Relation(s)
Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside) (CHEBI:197176) is a flavonoids (CHEBI:72544)
Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside) (CHEBI:197176) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,4S,6S)-6-[(2S,4S,5S)-6-(acetyloxymethyl)-2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Manual XrefsDatabases
24844211ChemSpider
LMPK12111345LIPID MAPS