CHEBI:168768 - Vitexin 7-O-glucoside 2''-p-coumarate

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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 Vitexin 7-O-glucoside 2''-p-coumarate
ChEBI ID CHEBI:168768
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C36H36O17
Net Charge 0
Average Mass 740.667
Monoisotopic Mass 740.19525
InChI InChI=1S/C36H36O17/c37-13-23-29(45)31(47)35(53-25(43)10-3-15-1-6-17(39)7-2-15)34(50-23)27-22(51-36-32(48)30(46)28(44)24(14-38)52-36)12-20(42)26-19(41)11-21(49-33(26)27)16-4-8-18(40)9-5-16/h1-12,23-24,28-32,34-40,42,44-48H,13-14H2/b10-3+/t23?,24?,28-,29-,30+,31+,32?,34+,35?,36-/m1/s1
InChIKey PXNSTKATGVBLJY-YLVQBOABSA-N
SMILES O1[C@](C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C=C(O)C5=C3OC(=CC5=O)C6=CC=C(O)C=C6)[H]
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 Vitexin 7-O-glucoside 2''-p-coumarate (CHEBI:168768) is a flavonoids (CHEBI:72544)
Vitexin 7-O-glucoside 2''-p-coumarate (CHEBI:168768) is a glycoside (CHEBI:24400)
IUPAC Name
[(2S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual Xrefs Databases
24843357 ChemSpider
LMPK12110303 LIPID MAPS
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