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CHEBI:178048 - Peonidin-3-caffeoyl-feruloyl sophoroside-5-glucoside

Default Structure
ChEBI IDCHEBI:178048
ChEBI NamePeonidin-3-caffeoyl-feruloyl sophoroside-5-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H57O27
Net Charge+1
Average Mass1126.012
Monoisotopic Mass1125.30817
SMILESCOc1cc(C=CC(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](Oc4cc5c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)cc5[o+]c4-c4ccc(O)c(OC)c4)O[C@H](COC(=O)C=Cc4ccc(O)c(O)c4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
InChIInChI=1S/C53H56O27/c1-70-33-14-23(4-9-28(33)57)6-12-40(61)72-20-37-42(63)45(66)48(69)52(78-37)80-50-46(67)43(64)38(21-73-39(60)11-5-22-3-8-27(56)30(59)13-22)79-53(50)76-35-18-26-31(74-49(35)24-7-10-29(58)34(15-24)71-2)16-25(55)17-32(26)75-51-47(68)44(65)41(62)36(19-54)77-51/h3-18,36-38,41-48,50-54,62-69H,19-21H2,1-2H3,(H4-,55,56,57,58,59,60,61)/p+1/t36-,37-,38-,41-,42-,43-,44+,45+,46+,47-,48-,50-,51-,52+,53-/m1/s1
InChIKeyTYNMGCKPAANSRA-PWISXLOQSA-O
Species of MetaboliteComponentSourceComments
Ipomoea batatas (ncbitaxon:4120) Root (BTO:0001188) MetaboLights (MTBLS2956)
ChEBI Ontology
Outgoing Relation(s)
Peonidin-3-caffeoyl-feruloyl sophoroside-5-glucoside (CHEBI:178048) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
29418261ChemSpider