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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Kaempferol 3-(2''-caffeylglucoside)-7-rhamnoside
ChEBI ID CHEBI:168548
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H36O18
Net Charge 0
Average Mass 756.666
Monoisotopic Mass 756.19016
InChI InChI=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
InChIKey ZFDYOOWTGQKEHM-JIUTYWKKSA-N
SMILES O1C([C@@H](O)C(O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC=3C(=O)C=4C(OC3C5=CC=C(O)C=C5)=CC(O[C@@H]6OC([C@H](O)[C@H](O)C6O)C)=CC4O)CO
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
24844555 ChemSpider
LMPK12111811 LIPID MAPS
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