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CHEBI:187513 - Acacetin 7-rhamnosyl-(1->4'')[glucosyl-(1->6'')(6'''-acetylsophoroside)]

ChEBI IDCHEBI:187513
ChEBI NameAcacetin 7-rhamnosyl-(1->4'')[glucosyl-(1->6'')(6'''-acetylsophoroside)]
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H54O25
Net Charge0
Average Mass958.869
Monoisotopic Mass958.29542
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)C(O)[C@H]5O)[C@@H](O[C@@H]5OC(C)[C@H](O)[C@H](O)C5O)[C@H](O)C4O[C@@H]4OC(COC(C)=O)[C@@H](O)C(O)C4O)cc3o2)cc1
InChIInChI=1S/C42H54O25/c1-14-27(47)30(50)34(54)40(60-14)66-37-25(13-59-39-33(53)31(51)28(48)23(11-43)63-39)65-42(38(36(37)56)67-41-35(55)32(52)29(49)24(64-41)12-58-15(2)44)61-18-8-19(45)26-20(46)10-21(62-22(26)9-18)16-4-6-17(57-3)7-5-16/h4-10,14,23-25,27-43,45,47-56H,11-13H2,1-3H3/t14?,23?,24?,25?,27-,28+,29+,30-,31?,32?,33+,34?,35?,36-,37+,38?,39+,40-,41-,42+/m0/s1
InChIKeyQOZYYIZALVCMCA-MPOUXQAESA-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-rhamnosyl-(1->4'')[glucosyl-(1->6'')(6'''-acetylsophoroside)] (CHEBI:187513) is a flavonoids (CHEBI:72544)
Acacetin 7-rhamnosyl-(1->4'')[glucosyl-(1->6'')(6'''-acetylsophoroside)] (CHEBI:187513) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-4-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
Manual XrefsDatabases
LMPK12110456LIPID MAPS
24843495ChemSpider