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CHEBI:178036 - Peonidin 3-sophoroside-5-glucoside

Default Structure
ChEBI IDCHEBI:178036
ChEBI NamePeonidin 3-sophoroside-5-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H43O21
Net Charge+1
Average Mass787.697
Monoisotopic Mass787.22913
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](CO)[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/C34H42O21/c1-48-17-4-11(2-3-14(17)39)30-18(7-13-15(49-30)5-12(38)6-16(13)50-32-28(46)25(43)22(40)19(8-35)52-32)51-34-31(27(45)24(42)21(10-37)54-34)55-33-29(47)26(44)23(41)20(9-36)53-33/h2-7,19-29,31-37,40-47H,8-10H2,1H3,(H-,38,39)/p+1/t19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,31-,32-,33+,34-/m1/s1
InChIKeyJRZVFIAPPQXNCE-HRTNZEMOSA-O
Species of MetaboliteComponentSourceComments
Ipomoea batatas (ncbitaxon:4120) Root (BTO:0001188) MetaboLights (MTBLS2956)
ChEBI Ontology
Outgoing Relation(s)
Peonidin 3-sophoroside-5-glucoside (CHEBI:178036) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
(2S,3R,5S)-2-[(2S,5S)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
24842287ChemSpider
LMPK12010240LIPID MAPS