EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

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

ChEBI IDCHEBI:168768
ChEBI NameVitexin 7-O-glucoside 2''-p-coumarate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H36O17
Net Charge0
Average Mass740.667
Monoisotopic Mass740.19525
SMILES[H][C@@]1(c2c(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)OC(CO)[C@@H](O)[C@H](O)C1OC(=O)/C=C/c1ccc(O)cc1
InChIInChI=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
InChIKeyPXNSTKATGVBLJY-YLVQBOABSA-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)
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 XrefsDatabases
24843357ChemSpider
LMPK12110303LIPID MAPS