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CHEBI:178045 - Cyanidin-3-caffeoyl-feruloyl sophoroside-5-glucoside

Default Structure
ChEBI IDCHEBI:178045
ChEBI NameCyanidin-3-caffeoyl-feruloyl sophoroside-5-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H55O27
Net Charge+1
Average Mass1111.985
Monoisotopic Mass1111.29252
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(O)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/C52H54O27/c1-70-33-13-22(3-8-28(33)57)5-11-39(61)71-19-36-41(63)44(66)47(69)51(77-36)79-49-45(67)42(64)37(20-72-38(60)10-4-21-2-7-26(55)29(58)12-21)78-52(49)75-34-17-25-31(73-48(34)23-6-9-27(56)30(59)14-23)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/m1/s1
InChIKeyCSWCMIODPBATKN-NELIWPSSSA-O
Species of MetaboliteComponentSourceComments
Ipomoea batatas (ncbitaxon:4120) Root (BTO:0001188) MetaboLights (MTBLS2956)
ChEBI Ontology
Outgoing Relation(s)
Cyanidin-3-caffeoyl-feruloyl sophoroside-5-glucoside (CHEBI:178045) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-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
29419840ChemSpider