CHEBI:178047 - Peonidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Peonidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside
ChEBI ID CHEBI:178047
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C50H53O26
Net Charge +1
Average Mass 1069.947
Monoisotopic Mass 1069.28196
InChI InChI=1S/C50H52O26/c1-67-31-13-22(6-10-27(31)55)45-32(16-25-29(70-45)14-24(53)15-30(25)71-48-43(64)40(61)37(58)33(17-51)73-48)72-50-46(42(63)39(60)34(75-50)18-68-36(57)11-3-20-2-9-26(54)28(56)12-20)76-49-44(65)41(62)38(59)35(74-49)19-69-47(66)21-4-7-23(52)8-5-21/h2-16,33-35,37-44,46,48-51,58-65H,17-19H2,1H3,(H4-,52,53,54,55,56,57,66)/p+1/t33-,34-,35-,37-,38-,39-,40+,41+,42+,43-,44-,46-,48-,49+,50-/m1/s1
InChIKey DYZALFMOLIKHGK-DIIXACDFSA-O
SMILES O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C=CC6=CC(O)=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)COC(=O)C8=CC=C(O)C=C8
Metabolite of Species Details
Ipomoea batatas (NCBI:txid4120) Found in Root (BTO:0001188). See: MetaboLights Study
ChEBI Ontology
Outgoing Peonidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside (CHEBI:178047) is a flavonoid (CHEBI:47916)
Peonidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside (CHEBI:178047) is a glycoside (CHEBI:24400)
IUPAC Name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[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]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate