CHEBI:84342 - nogalaviketone(1−)

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ChEBI Name nogalaviketone(1−)
ChEBI ID CHEBI:84342
ChEBI ASCII Name nogalaviketone(1-)
Definition A 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.).
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C21H15O8
Net Charge -1
Average Mass 395.33950
Monoisotopic Mass 395.07724
InChI InChI=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
InChIKey NIJCZTKHKOATFT-KKSFZXQISA-M
SMILES COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c([O-])c2C(=O)C[C@]1(C)O
ChEBI Ontology
Outgoing nogalaviketone(1−) (CHEBI:84342) is a phenolate anion (CHEBI:50525)
nogalaviketone(1−) (CHEBI:84342) is conjugate base of nogalaviketone (CHEBI:81874)
Incoming 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
Synonym Source
nogalaviketone UniProt
Manual Xref Database
CPD-15808 MetaCyc
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Citations Waiting for Citations Types Sources
15071504 PubMed citation SUBMITTER
16414075 PubMed citation SUBMITTER
Last Modified
31 March 2015