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CHEBI:136852 - adlupulone

ChEBI IDCHEBI:136852
ChEBI Nameadlupulone
Stars
DefinitionA β-bitter acid in which the acyl group is specified as 2-methylbutanoyl.
Last Modified18 April 2017
SubmitterSteve
DownloadsMolfile
FormulaC26H38O4
Net Charge0
Average Mass414.586
Monoisotopic Mass414.27701
SMILESCCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3
InChIKeyQXPOWGXRDUFAQW-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Humulus lupulus (ncbitaxon:3486) - PubMed (23790907)
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)
adlupulone (CHEBI:136852) is a β-bitter acid (CHEBI:136848)
adlupulone (CHEBI:136852) is conjugate acid of adlupulone(1−) (CHEBI:134352)
Incoming Relation(s)
adlupulone(1−) (CHEBI:134352) is conjugate base of adlupulone (CHEBI:136852)
IUPAC Name 
3,5-dihydroxy-2-(2-methylbutanoyl)-4,6,6-tris(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one
Manual XrefsDatabases
CPD-19790MetaCyc
C00035519KNApSAcK
HMDB0030140HMDB
Registry NumbersSources
Reaxys:9664493Reaxys
Reaxys:23790907Reaxys
CAS:35049-54-8KNApSAcK
CAS:28374-71-2ChemIDplus
Citations