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CHEBI:134349 - colupulone(1−)

ChEBI IDCHEBI:134349
ChEBI Namecolupulone(1−)
Stars
ASCII Namecolupulone(1-)
DefinitionA β-bitter acid(1−) that is the conjugate base of colupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified18 April 2017
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC25H35O4
Net Charge-1
Average Mass399.551
Monoisotopic Mass399.25408
SMILESCC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1[O-]
InChIInChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3/p-1
InChIKeyUNCDMWKTFLUPHZ-UHFFFAOYSA-M
ChEBI Ontology
Outgoing Relation(s)
colupulone(1−) (CHEBI:134349) is a β-bitter acid(1−) (CHEBI:134348)
colupulone(1−) (CHEBI:134349) is conjugate base of colupulone (CHEBI:136851)
Incoming Relation(s)
colupulone (CHEBI:136851) is conjugate acid of colupulone(1−) (CHEBI:134349)
IUPAC Name 
5-hydroxy-4,4,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate
UniProt Name  Source
colupuloneUniProt
Manual XrefsDatabases
CPD-7111MetaCyc