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CHEBI:136851 - colupulone

ChEBI IDCHEBI:136851
ChEBI Namecolupulone
Stars
DefinitionA β-bitter acid in which the acyl group is specified as isobutanoyl.
Last Modified18 April 2017
SubmitterSteve
DownloadsMolfile
FormulaC25H36O4
Net Charge0
Average Mass400.559
Monoisotopic Mass400.26136
SMILESCC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O
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
InChIKeyUNCDMWKTFLUPHZ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Humulus lupulus (ncbitaxon:3486) - PubMed (18768384)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
colupulone (CHEBI:136851) is a β-bitter acid (CHEBI:136848)
colupulone (CHEBI:136851) is conjugate acid of colupulone(1−) (CHEBI:134349)
Incoming Relation(s)
colupulone(1−) (CHEBI:134349) is conjugate base of colupulone (CHEBI:136851)
IUPAC Name 
3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
Manual XrefsDatabases
HMDB0030065HMDB
CPD-7111MetaCyc
Registry NumbersSources
Reaxys:2064782Reaxys
CAS:468-27-9ChemIDplus
Citations