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

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ChEBI Name Kaempferol 3-apioside-7-rhamnosyl-(1->6)-(2''-(E)-caffeoylglactoside)
ChEBI ID CHEBI:168296
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H44O22
Net Charge 0
Average Mass 888.781
Monoisotopic Mass 888.23242
InChI InChI=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
InChIKey AUTADROYLXMWLA-JGXLISBOSA-N
SMILES O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC=3C=C4OC(=C(O[C@@H]5OC[C@@](O)([C@H]5O)CO)C(=O)C4=C(O)C3)C6=CC=C(O)C=C6)CO[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C
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-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 Xrefs Databases
24844710 ChemSpider
LMPK12111968 LIPID MAPS
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