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CHEBI:185414 - Acacetin 7-(4''''-Acetylrhamnosyl)-(1->6)-glucosyl-(1->3)-(6''-acetylglucoside)

ChEBI IDCHEBI:185414
ChEBI NameAcacetin 7-(4''''-Acetylrhamnosyl)-(1->6)-glucosyl-(1->3)-(6''-acetylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H46O21
Net Charge0
Average Mass838.765
Monoisotopic Mass838.25316
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC(COC(C)=O)[C@@H](O)[C@H](O[C@@H]5OC(CO[C@@H]6OC(C)[C@H](OC(C)=O)C(O)[C@@H]6O)[C@@H](O)[C@H](O)C5O)C4O)cc3o2)cc1
InChIInChI=1S/C38H46O21/c1-14-34(54-16(3)40)30(46)32(48)36(53-14)52-13-24-27(43)29(45)31(47)37(57-24)59-35-28(44)25(12-51-15(2)39)58-38(33(35)49)55-19-9-20(41)26-21(42)11-22(56-23(26)10-19)17-5-7-18(50-4)8-6-17/h5-11,14,24-25,27-38,41,43-49H,12-13H2,1-4H3/t14?,24?,25?,27-,28-,29+,30?,31?,32+,33?,34+,35+,36-,37+,38-/m1/s1
InChIKeyLUNOGRDZPAZLBH-WGJUDOFESA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Acacetin 7-(4''''-Acetylrhamnosyl)-(1->6)-glucosyl-(1->3)-(6''-acetylglucoside) (CHEBI:185414) is a flavonoids (CHEBI:72544)
Acacetin 7-(4''''-Acetylrhamnosyl)-(1->6)-glucosyl-(1->3)-(6''-acetylglucoside) (CHEBI:185414) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3R,4S,6S)-4-[(2S,4S,5S)-6-[[(2R,3S,5R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
Manual XrefsDatabases
LMPK12110467LIPID MAPS
24843506ChemSpider