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CHEBI:133394 - betanidin quinone

ChEBI IDCHEBI:133394
ChEBI Namebetanidin quinone
Stars
DefinitionAn indoledione obtained by formal oxidation of the dihydroxyindole moiety of betanidin to the corresponding quinone.
Last Modified7 April 2020
Submittermwilliams
DownloadsMolfile
FormulaC18H14N2O8
Net Charge0
Average Mass386.316
Monoisotopic Mass386.07502
SMILESO=C(O)C1=N[C@H](C(=O)O)CC(C=CN2C3=CC(=O)C(=O)C=C3C[C@H]2C(=O)O)=C1
InChIInChI=1S/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/t11-,13-/m0/s1
InChIKeyWAVPHGICHZOYMQ-AAEUAGOBSA-N
Species of MetaboliteComponentSourceComments
Glycine max (ncbitaxon:3847)
seed (BTO:0001226) MetaboLights (MTBLS118)
seed (BTO:0001226) MetaboLights (MTBLS117)
seed (BTO:0001226) PubMed (25369450)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
betanidin quinone (CHEBI:133394) has functional parent betanidin (CHEBI:3079)
betanidin quinone (CHEBI:133394) is a dihydropyridine (CHEBI:50075)
betanidin quinone (CHEBI:133394) is a indoledione (CHEBI:24793)
betanidin quinone (CHEBI:133394) is a olefinic compound (CHEBI:78840)
betanidin quinone (CHEBI:133394) is a orthoquinones (CHEBI:25622)
betanidin quinone (CHEBI:133394) is a tricarboxylic acid (CHEBI:27093)
IUPAC Name 
(2S)-4-{2-[(2S)-2-carboxy-5,6-dioxo-2,3,5,6-tetrahydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid
Synonym  Source
betanidin o-quinoneChEBI
Registry NumbersSources
Reaxys:22023762Reaxys
Citations