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CHEBI:168548 - Kaempferol 3-(2''-caffeylglucoside)-7-rhamnoside

ChEBI IDCHEBI:168548
ChEBI NameKaempferol 3-(2''-caffeylglucoside)-7-rhamnoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H36O18
Net Charge0
Average Mass756.666
Monoisotopic Mass756.19016
SMILESCC1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC(CO)[C@@H](O)C(O)C4OC(=O)/C=C/c4ccc(O)c(O)c4)c(-c4ccc(O)cc4)oc3c2)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C36H36O18/c1-14-26(43)29(46)31(48)35(49-14)50-18-11-21(41)25-22(12-18)51-32(16-4-6-17(38)7-5-16)33(28(25)45)54-36-34(30(47)27(44)23(13-37)52-36)53-24(42)9-3-15-2-8-19(39)20(40)10-15/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-3+/t14?,23?,26-,27+,29-,30?,31?,34?,35-,36-/m0/s1
InChIKeyZFDYOOWTGQKEHM-JIUTYWKKSA-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-(2''-caffeylglucoside)-7-rhamnoside (CHEBI:168548) is a flavonoids (CHEBI:72544)
Kaempferol 3-(2''-caffeylglucoside)-7-rhamnoside (CHEBI:168548) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
24844555ChemSpider
LMPK12111811LIPID MAPS