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CHEBI:84342 - nogalaviketone(1−)

ChEBI IDCHEBI:84342
ChEBI Namenogalaviketone(1−)
Stars
ASCII Namenogalaviketone(1-)
DefinitionA phenolate anion obtained by deprotonation of the 5-OH group of nogalaviketone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified31 March 2015
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC21H15O8
Net Charge-1
Average Mass395.343
Monoisotopic Mass395.07724
SMILESCOC(=O)[C@@H]1c2cc3c(c([O-])c2C(=O)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/p-1/t16-,21-/m0/s1
InChIKeyNIJCZTKHKOATFT-KKSFZXQISA-M
ChEBI Ontology
Outgoing Relation(s)
nogalaviketone(1−) (CHEBI:84342) is a phenolate anion (CHEBI:50525)
nogalaviketone(1−) (CHEBI:84342) is conjugate base of nogalaviketone (CHEBI:81874)
Incoming Relation(s)
nogalaviketone (CHEBI:81874) is conjugate acid of nogalaviketone(1−) (CHEBI:84342)
IUPAC Name 
(1R,2S)-2,7-dihydroxy-1-(methoxycarbonyl)-2-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracen-5-olate
UniProt Name  Source
nogalaviketoneUniProt
Manual XrefsDatabases
CPD-15808MetaCyc
Citations