CHEBI:169906 - Chrysoeriol 7-(3'',6''-di-(E)-p-coumaroylglucoside)

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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 Chrysoeriol 7-(3'',6''-di-(E)-p-coumaroylglucoside)
ChEBI ID CHEBI:169906
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H34O15
Net Charge 0
Average Mass 754.697
Monoisotopic Mass 754.18977
InChI InChI=1S/C40H34O15/c1-50-31-16-23(8-13-27(31)43)30-19-29(45)36-28(44)17-26(18-32(36)53-30)52-40-38(49)39(55-35(47)15-7-22-4-11-25(42)12-5-22)37(48)33(54-40)20-51-34(46)14-6-21-2-9-24(41)10-3-21/h2-19,33,37-44,48-49H,20H2,1H3/b14-6+,15-7+/t33?,37-,38?,39+,40-/m1/s1
InChIKey YPLRCGKIMLXRLI-TVXZPBIFSA-N
SMILES O1C([C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6
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 Chrysoeriol 7-(3'',6''-di-(E)-p-coumaroylglucoside) (CHEBI:169906) is a flavonoids (CHEBI:72544)
Chrysoeriol 7-(3'',6''-di-(E)-p-coumaroylglucoside) (CHEBI:169906) is a glycoside (CHEBI:24400)
IUPAC Name
[(3R,4S,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual Xrefs Databases
24843815 ChemSpider
LMPK12110792 LIPID MAPS
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