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CHEBI:178039 - Peonidin 3-p-hydroxybenzoyl sophoroside-5-glucoside

Default Structure
ChEBI IDCHEBI:178039
ChEBI NamePeonidin 3-p-hydroxybenzoyl sophoroside-5-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H47O23
Net Charge+1
Average Mass907.804
Monoisotopic Mass907.25026
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C41H46O23/c1-56-23-8-16(4-7-20(23)46)36-24(11-19-21(58-36)9-18(45)10-22(19)59-39-34(53)31(50)28(47)25(12-42)61-39)60-41-37(64-40-35(54)32(51)29(48)26(13-43)62-40)33(52)30(49)27(63-41)14-57-38(55)15-2-5-17(44)6-3-15/h2-11,25-35,37,39-43,47-54H,12-14H2,1H3,(H2-,44,45,46,55)/p+1/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,37-,39-,40+,41+/m1/s1
InChIKeyALNBQNLGTPLWSI-LTUGGBLESA-O
Species of MetaboliteComponentSourceComments
Ipomoea batatas (ncbitaxon:4120) Root (BTO:0001188) MetaboLights (MTBLS2956)
ChEBI Ontology
Outgoing Relation(s)
Peonidin 3-p-hydroxybenzoyl sophoroside-5-glucoside (CHEBI:178039) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[(2R,3S,4S,5R,6R)-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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate