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CHEBI:169350 - Isovitexin 7-O-(6'''-caffeoyl)-beta-D-glucopyranoside

ChEBI IDCHEBI:169350
ChEBI NameIsovitexin 7-O-(6'''-caffeoyl)-beta-D-glucopyranoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H36O18
Net Charge0
Average Mass756.666
Monoisotopic Mass756.19016
SMILES[H][C@@]1(c2c(O[C@@H]3OC(COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)C3O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C36H36O18/c37-12-23-28(43)31(46)33(48)35(52-23)27-22(11-21-26(30(27)45)19(41)10-20(51-21)15-3-5-16(38)6-4-15)53-36-34(49)32(47)29(44)24(54-36)13-50-25(42)8-2-14-1-7-17(39)18(40)9-14/h1-11,23-24,28-29,31-40,43-49H,12-13H2/b8-2+/t23?,24?,28-,29-,31+,32+,33?,34?,35+,36-/m1/s1
InChIKeyDPXQMYRXAMWBGO-WTWZYNGQSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Isovitexin 7-O-(6'''-caffeoyl)-beta-D-glucopyranoside (CHEBI:169350) is a flavonoids (CHEBI:72544)
Isovitexin 7-O-(6'''-caffeoyl)-beta-D-glucopyranoside (CHEBI:169350) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
24843380ChemSpider
LMPK12110326LIPID MAPS