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CHEBI:169602 - Delphinidin 3-robinobioside-5-(6-(E)-p-coumarylglucoside)

Default Structure
ChEBI IDCHEBI:169602
ChEBI NameDelphinidin 3-robinobioside-5-(6-(E)-p-coumarylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H47O23
Net Charge+1
Average Mass919.815
Monoisotopic Mass919.25026
SMILESCC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(COC(=O)/C=C/c6ccc(O)cc6)[C@@H](O)[C@H](O)C5O)cc(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)C(O)C(O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C42H46O23/c1-15-29(48)33(52)36(55)40(60-15)59-14-27-32(51)35(54)38(57)42(65-27)63-25-12-20-23(61-39(25)17-8-21(45)30(49)22(46)9-17)10-19(44)11-24(20)62-41-37(56)34(53)31(50)26(64-41)13-58-28(47)7-4-16-2-5-18(43)6-3-16/h2-12,15,26-27,29,31-38,40-42,48,50-57H,13-14H2,1H3,(H4-,43,44,45,46,47,49)/p+1/t15?,26?,27?,29-,31+,32+,33-,34-,35?,36?,37?,38?,40+,41+,42+/m0/s1
InChIKeyXJYKTQOUFOKCDP-KQSAZYLESA-O
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Delphinidin 3-robinobioside-5-(6-(E)-p-coumarylglucoside) (CHEBI:169602) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[(3S,4S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
24842314ChemSpider
LMPK12010267LIPID MAPS