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CHEBI:169547 - 2'',4''-Bis-O-(4-hydroxycinnamoyl)astragalin

ChEBI IDCHEBI:169547
ChEBI Name2'',4''-Bis-O-(4-hydroxycinnamoyl)astragalin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H32O15
Net Charge0
Average Mass740.670
Monoisotopic Mass740.17412
SMILESO=C(/C=C/c1ccc(O)cc1)OC1C(CO)OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O
InChIInChI=1S/C39H32O15/c40-19-29-36(52-30(46)15-5-20-1-9-23(41)10-2-20)34(49)38(53-31(47)16-6-21-3-11-24(42)12-4-21)39(51-29)54-37-33(48)32-27(45)17-26(44)18-28(32)50-35(37)22-7-13-25(43)14-8-22/h1-18,29,34,36,38-45,49H,19H2/b15-5+,16-6+
InChIKeyFVUOCOCBVMNVGQ-IAGONARPSA-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)
2'',4''-Bis-O-(4-hydroxycinnamoyl)astragalin (CHEBI:169547) is a flavonoids (CHEBI:72544)
2'',4''-Bis-O-(4-hydroxycinnamoyl)astragalin (CHEBI:169547) is a glycoside (CHEBI:24400)
IUPAC Name 
[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
HMDB0037435HMDB
4943050ChemSpider
Registry NumbersSources
CAS:94535-60-1ChemIDplus