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

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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 Quercetin 3-(2'''-p-coumarylsambubioside)-7-glucoside
ChEBI ID CHEBI:169273
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C41H44O23
Net Charge 0
Average Mass 904.780
Monoisotopic Mass 904.22734
InChI InChI=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
InChIKey VZEXGWGJXZJLPY-KYMIGQRWSA-N
SMILES O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@H]([C@@H](O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC[C@@H](O)C(O)C6OC(=O)/C=C/C7=CC=C(O)C=C7
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 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 Xrefs Databases
24844880 ChemSpider
LMPK12112155 LIPID MAPS
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