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CHEBI:142872 - demethyldeoxyspectinabilin(1−)

ChEBI IDCHEBI:142872
ChEBI Namedemethyldeoxyspectinabilin(1−)
Stars
ASCII Namedemethyldeoxyspectinabilin(1-)
DefinitionAn enolate anion resulting from the deprotonation of the enol moiety of demethyldeoxyspectinabilin. The major species at pH 7.3.
Last Modified11 November 2019
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC27H30NO5
Net Charge-1
Average Mass448.539
Monoisotopic Mass448.21295
SMILESCC(=C\C(C)=C\c1ccc([N+](=O)[O-])cc1)/C=C(C)/C=C(\C)CCc1oc([O-])c(C)c(=O)c1C
InChIInChI=1S/C27H31NO5/c1-17(7-12-25-21(5)26(29)22(6)27(30)33-25)13-18(2)14-19(3)15-20(4)16-23-8-10-24(11-9-23)28(31)32/h8-11,13-16,30H,7,12H2,1-6H3/p-1/b17-13+,18-14+,19-15+,20-16+
InChIKeyCELSPYRBTSNTTI-AQWWNALJSA-M
ChEBI Ontology
Outgoing Relation(s)
demethyldeoxyspectinabilin(1−) (CHEBI:142872) is a enolate (CHEBI:142839)
demethyldeoxyspectinabilin(1−) (CHEBI:142872) is conjugate base of demethyldeoxyspectinabilin (CHEBI:142931)
Incoming Relation(s)
demethyldeoxyspectinabilin (CHEBI:142931) is conjugate acid of demethyldeoxyspectinabilin(1−) (CHEBI:142872)
IUPAC Name 
3,5-dimethyl-4-oxo-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraen-1-yl]-4H-pyran-2-olate
UniProt Name  Source
demethyldeoxyspectinabilinUniProt
Manual XrefsDatabases
CPD-21835MetaCyc
Citations