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CHEBI:169198 - Acetylmalonylawobanin

Default Structure
ChEBI IDCHEBI:169198
ChEBI NameAcetylmalonylawobanin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H41O23
Net Charge+1
Average Mass901.756
Monoisotopic Mass901.20331
SMILESCC(=O)O[C@@H]1C(COC(=O)CC(=O)O)O[C@@H](Oc2cc(O)cc3[o+]c(-c4cc(O)c(O)c(O)c4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)C(O)C4O)cc23)C(O)[C@H]1O
InChIInChI=1S/C41H40O23/c1-16(42)59-39-28(15-58-31(50)13-29(47)48)64-41(37(56)35(39)54)61-25-11-20(44)10-24-21(25)12-26(38(60-24)18-8-22(45)32(51)23(46)9-18)62-40-36(55)34(53)33(52)27(63-40)14-57-30(49)7-4-17-2-5-19(43)6-3-17/h2-12,27-28,33-37,39-41,52-56H,13-15H2,1H3,(H5-,43,44,45,46,47,48,49,51)/p+1/t27-,28?,33-,34?,35-,36?,37?,39-,40-,41-/m1/s1
InChIKeyDBWMGCIKSXJMRD-USZYXHOTSA-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)
Acetylmalonylawobanin (CHEBI:169198) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
3-[[(3S,4R,6S)-3-acetyloxy-4,5-dihydroxy-6-[7-hydroxy-3-[(2S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Manual XrefsDatabases
24842353ChemSpider
LMPK12010306LIPID MAPS