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CHEBI:185671 - Quercetagetin 7-(6''-isobutyrylglucoside)

ChEBI IDCHEBI:185671
ChEBI NameQuercetagetin 7-(6''-isobutyrylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H26O14
Net Charge0
Average Mass550.469
Monoisotopic Mass550.13226
SMILESCC(C)C(=O)OCC1O[C@@H](Oc2cc3oc(-c4ccc(O)c(O)c4)c(O)c(=O)c3c(O)c2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H26O14/c1-8(2)24(35)36-7-14-17(29)20(32)22(34)25(39-14)38-13-6-12-15(18(30)16(13)28)19(31)21(33)23(37-12)9-3-4-10(26)11(27)5-9/h3-6,8,14,17,20,22,25-30,32-34H,7H2,1-2H3/t14?,17-,20+,22?,25-/m1/s1
InChIKeyBOULZLPJBSIUKG-JRCJUVLGSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Quercetagetin 7-(6''-isobutyrylglucoside) (CHEBI:185671) is a flavonoids (CHEBI:72544)
Quercetagetin 7-(6''-isobutyrylglucoside) (CHEBI:185671) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate
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24845554ChemSpider
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