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CHEBI:169728 - Malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranoside

Default Structure
ChEBI IDCHEBI:169728
ChEBI NameMalvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H37O19
Net Charge+1
Average Mass725.629
Monoisotopic Mass725.19236
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO[C@@H]3OC(C)[C@H](OC(=O)CC(=O)O)C(O)[C@@H]3O)[C@@H](O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C32H36O19/c1-11-29(51-22(37)9-21(35)36)26(41)28(43)31(47-11)46-10-20-24(39)25(40)27(42)32(50-20)49-19-8-14-15(34)6-13(33)7-16(14)48-30(19)12-4-17(44-2)23(38)18(5-12)45-3/h4-8,11,20,24-29,31-32,39-43H,9-10H2,1-3H3,(H3-,33,34,35,36,38)/p+1/t11?,20-,24-,25?,26?,27?,28+,29+,31-,32-/m1/s1
InChIKeySWOZHJRGJSGUJO-POTMHTLUSA-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-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranoside (CHEBI:169728) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
3-[(3R,5S,6R)-6-[[(2R,3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid
Manual XrefsDatabases
24842448ChemSpider
LMPK12010401LIPID MAPS