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CHEBI:168735 - Monodemalonylmonardaein

Default Structure
ChEBI IDCHEBI:168735
ChEBI NameMonodemalonylmonardaein
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H39O20
Net Charge+1
Average Mass827.721
Monoisotopic Mass827.20292
SMILESO=C(O)CC(=O)OCC1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4OC(COC(=O)/C=C/c5ccc(O)cc5)[C@H](O)C(O)C4O)cc23)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C39H38O20/c40-19-6-1-17(2-7-19)3-10-29(45)53-15-26-31(47)34(50)36(52)39(59-26)57-25-13-22-23(55-37(25)18-4-8-20(41)9-5-18)11-21(42)12-24(22)56-38-35(51)33(49)32(48)27(58-38)16-54-30(46)14-28(43)44/h1-13,26-27,31-36,38-39,47-52H,14-16H2,(H3-,40,41,42,43,44,45)/p+1/t26?,27?,31-,32+,33-,34?,35?,36?,38+,39+/m0/s1
InChIKeySVWGZAOFZPHNJL-WGFRBSFMSA-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)
Monodemalonylmonardaein (CHEBI:168735) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid
Manual XrefsDatabases
24842096ChemSpider
LMPK12010049LIPID MAPS