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CHEBI:142931 - demethyldeoxyspectinabilin

ChEBI IDCHEBI:142931
ChEBI Namedemethyldeoxyspectinabilin
Stars
DefinitionA polyketide that is deoxyspectinabilin in which the methoxy group at position 2 of the pyranone moiety has been replaced by a hydroxy group.
Last Modified11 November 2019
SubmitterGareth Owen
DownloadsMolfile
FormulaC27H31NO5
Net Charge0
Average Mass449.547
Monoisotopic Mass449.22022
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/b17-13+,18-14+,19-15+,20-16+
InChIKeyCELSPYRBTSNTTI-AQWWNALJSA-N
ChEBI Ontology
Outgoing Relation(s)
demethyldeoxyspectinabilin (CHEBI:142931) has functional parent deoxyspectinabilin (CHEBI:142843)
demethyldeoxyspectinabilin (CHEBI:142931) is a C-nitro compound (CHEBI:35716)
demethyldeoxyspectinabilin (CHEBI:142931) is a 4-pyranones (CHEBI:131906)
demethyldeoxyspectinabilin (CHEBI:142931) is a enol (CHEBI:33823)
demethyldeoxyspectinabilin (CHEBI:142931) is a polyketide (CHEBI:26188)
demethyldeoxyspectinabilin (CHEBI:142931) is conjugate acid of demethyldeoxyspectinabilin(1−) (CHEBI:142872)
Incoming Relation(s)
demethyldeoxyspectinabilin(1−) (CHEBI:142872) is conjugate base of demethyldeoxyspectinabilin (CHEBI:142931)
IUPAC Name 
2-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraen-1-yl]-4H-pyran-4-one
Manual XrefsDatabases
CPD-21835MetaCyc
Citations