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CHEBI:168296 - Kaempferol 3-apioside-7-rhamnosyl-(1->6)-(2''-(E)-caffeoylglactoside)

ChEBI IDCHEBI:168296
ChEBI NameKaempferol 3-apioside-7-rhamnosyl-(1->6)-(2''-(E)-caffeoylglactoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H44O22
Net Charge0
Average Mass888.781
Monoisotopic Mass888.23242
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)c(O[C@@H]5OC[C@](O)(CO)[C@H]5O)c(-c5ccc(O)cc5)oc4c3)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C41H44O22/c1-16-28(48)31(51)33(53)38(58-16)56-13-25-29(49)32(52)36(62-26(47)9-3-17-2-8-21(44)22(45)10-17)39(61-25)59-20-11-23(46)27-24(12-20)60-34(18-4-6-19(43)7-5-18)35(30(27)50)63-40-37(54)41(55,14-42)15-57-40/h2-12,16,25,28-29,31-33,36-40,42-46,48-49,51-55H,13-15H2,1H3/b9-3+/t16-,25+,28-,29+,31+,32-,33+,36+,37-,38+,39+,40-,41+/m0/s1
InChIKeyAUTADROYLXMWLA-JGXLISBOSA-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)
Kaempferol 3-apioside-7-rhamnosyl-(1->6)-(2''-(E)-caffeoylglactoside) (CHEBI:168296) is a flavonoids (CHEBI:72544)
Kaempferol 3-apioside-7-rhamnosyl-(1->6)-(2''-(E)-caffeoylglactoside) (CHEBI:168296) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
24844710ChemSpider
LMPK12111968LIPID MAPS