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CHEBI:168272 - Malvidin 3-rutinoside-5-glucoside

Default Structure
ChEBI IDCHEBI:168272
ChEBI NameMalvidin 3-rutinoside-5-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H45O21
Net Charge+1
Average Mass801.724
Monoisotopic Mass801.24478
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)c3cc2O[C@@H]2OC(CO[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)[C@@H](O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C35H44O21/c1-11-22(38)26(42)29(45)33(51-11)50-10-21-25(41)28(44)31(47)35(56-21)54-19-8-14-15(52-32(19)12-4-17(48-2)23(39)18(5-12)49-3)6-13(37)7-16(14)53-34-30(46)27(43)24(40)20(9-36)55-34/h4-8,11,20-22,24-31,33-36,38,40-47H,9-10H2,1-3H3,(H-,37,39)/p+1/t11?,20?,21?,22-,24+,25+,26-,27-,28?,29?,30?,31?,33+,34+,35+/m0/s1
InChIKeyJCSRMPOVJLVJEB-FECJGFIUSA-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)
Malvidin 3-rutinoside-5-glucoside (CHEBI:168272) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
(3R,4S,6R)-2-methyl-6-[[(3S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
Manual XrefsDatabases
24842427ChemSpider
LMPK12010380LIPID MAPS