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CHEBI:178042 - Peonidin-3-feruloyl sophoroside-5-glucoside

Default Structure
ChEBI IDCHEBI:178042
ChEBI NamePeonidin-3-feruloyl sophoroside-5-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H51O24
Net Charge+1
Average Mass963.868
Monoisotopic Mass963.27648
SMILESCOc1cc(/C=C/C(=O)OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)cc(O)cc4[o+]c3-c3ccc(O)c(OC)c3)C(O[C@@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(O)[C@@H]2O)ccc1O
InChIInChI=1S/C44H50O24/c1-59-25-9-17(3-6-21(25)48)4-8-31(50)61-16-30-34(53)37(56)41(68-43-39(58)36(55)33(52)29(15-46)66-43)44(67-30)64-27-13-20-23(62-40(27)18-5-7-22(49)26(10-18)60-2)11-19(47)12-24(20)63-42-38(57)35(54)32(51)28(14-45)65-42/h3-13,28-30,32-39,41-46,51-58H,14-16H2,1-2H3,(H2-,47,48,49,50)/p+1/t28?,29?,30?,32-,33-,34-,35+,36?,37?,38?,39-,41?,42-,43+,44-/m1/s1
InChIKeyYJBRZIKOXLESQY-SNDVBUGKSA-O
Species of MetaboliteComponentSourceComments
Ipomoea batatas (ncbitaxon:4120) Root (BTO:0001188) MetaboLights (MTBLS2956)
ChEBI Ontology
Outgoing Relation(s)
Peonidin-3-feruloyl sophoroside-5-glucoside (CHEBI:178042) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[(3S,6S)-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Manual XrefsDatabases
24842301ChemSpider
LMPK12010254LIPID MAPS