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CHEBI:187044 - Acacetin 7-Rhamnosyl-(1->6)[2''-acetylglucosyl-(1->2)glucoside]

ChEBI IDCHEBI:187044
ChEBI NameAcacetin 7-Rhamnosyl-(1->6)[2''-acetylglucosyl-(1->2)glucoside]
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H44O20
Net Charge0
Average Mass796.728
Monoisotopic Mass796.24259
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC(CO[C@@H]5OC(C)[C@H](O)C(O)[C@@H]5O)[C@@H](O)[C@H](O)C4O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4OC(C)=O)cc3o2)cc1
InChIInChI=1S/C36H44O20/c1-13-25(41)28(44)31(47)34(50-13)49-12-23-27(43)30(46)33(56-36-32(51-14(2)38)29(45)26(42)22(11-37)54-36)35(55-23)52-17-8-18(39)24-19(40)10-20(53-21(24)9-17)15-4-6-16(48-3)7-5-15/h4-10,13,22-23,25-37,39,41-47H,11-12H2,1-3H3/t13?,22?,23?,25-,26+,27+,28?,29-,30-,31-,32?,33?,34+,35+,36-/m0/s1
InChIKeyCQFQVWGFHLOJEI-RKQYCQLSSA-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->6)[2''-acetylglucosyl-(1->2)glucoside] (CHEBI:187044) is a flavonoids (CHEBI:72544)
Acacetin 7-Rhamnosyl-(1->6)[2''-acetylglucosyl-(1->2)glucoside] (CHEBI:187044) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,4S,5S)-2-[(2S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
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