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CHEBI:169427 - Vitexin 2''-O-(E)-ferulate

ChEBI IDCHEBI:169427
ChEBI NameVitexin 2''-O-(E)-ferulate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H28O13
Net Charge0
Average Mass608.552
Monoisotopic Mass608.15299
SMILES[H][C@@]1(c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)OC(CO)[C@@H](O)[C@H](O)C1OC(=O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C31H28O13/c1-41-21-10-14(2-8-17(21)34)3-9-24(37)44-31-29(40)27(38)23(13-32)43-30(31)26-19(36)12-22-25(28(26)39)18(35)11-20(42-22)15-4-6-16(33)7-5-15/h2-12,23,27,29-34,36,38-40H,13H2,1H3/b9-3+/t23?,27-,29+,30+,31?/m1/s1
InChIKeyBWMUGBQOGNGHRB-RRDURTMHSA-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 2''-O-(E)-ferulate (CHEBI:169427) is a C-glycosyl compound (CHEBI:20857)
Vitexin 2''-O-(E)-ferulate (CHEBI:169427) is a flavonoids (CHEBI:72544)
IUPAC Name 
[(2S,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Manual XrefsDatabases
24843282ChemSpider
LMPK12110228LIPID MAPS