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CHEBI:169273 - Quercetin 3-(2'''-p-coumarylsambubioside)-7-glucoside

ChEBI IDCHEBI:169273
ChEBI NameQuercetin 3-(2'''-p-coumarylsambubioside)-7-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H44O23
Net Charge0
Average Mass904.780
Monoisotopic Mass904.22734
SMILESO=C(/C=C/c1ccc(O)cc1)OC1C(O)[C@H](O)CO[C@H]1OC1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)C(O)C4O)cc(O)c3c2=O)OC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C41H44O23/c42-12-24-29(51)32(54)34(56)39(60-24)58-18-10-21(47)27-23(11-18)59-35(16-4-7-19(45)20(46)9-16)36(31(27)53)63-41-38(33(55)30(52)25(13-43)61-41)64-40-37(28(50)22(48)14-57-40)62-26(49)8-3-15-1-5-17(44)6-2-15/h1-11,22,24-25,28-30,32-34,37-48,50-52,54-56H,12-14H2/b8-3+/t22-,24+,25?,28?,29-,30-,32?,33+,34?,37?,38?,39-,40+,41+/m1/s1
InChIKeyVZEXGWGJXZJLPY-KYMIGQRWSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Quercetin 3-(2'''-p-coumarylsambubioside)-7-glucoside (CHEBI:169273) is a flavonoids (CHEBI:72544)
Quercetin 3-(2'''-p-coumarylsambubioside)-7-glucoside (CHEBI:169273) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,5R)-2-[(2S,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
LMPK12112155LIPID MAPS
24844880ChemSpider