CHEBI:136852 - adlupulone

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ChEBI Name adlupulone
ChEBI ID CHEBI:136852
Definition A β-bitter acid in which the acyl group is specified as 2-methylbutanoyl.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C26H38O4
Net Charge 0
Average Mass 414.579
Monoisotopic Mass 414.27701
InChI InChI=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
InChIKey QXPOWGXRDUFAQW-UHFFFAOYSA-N
SMILES C=1(C(C(C(C(C(CC)C)=O)=C(C1CC=C(C)C)O)=O)(CC=C(C)C)CC=C(C)C)O
Metabolite of Species Details
Humulus lupulus (NCBI:txid3486) See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via beta-bitter acid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing adlupulone (CHEBI:136852) is a β-bitter acid (CHEBI:136848)
adlupulone (CHEBI:136852) is conjugate acid of adlupulone(1−) (CHEBI:134352)
Incoming 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 Xrefs Databases
C00035519 KNApSAcK
CPD-19790 MetaCyc
HMDB0030140 HMDB
View more database links
Registry Numbers Types Sources
23790907 Reaxys Registry Number Reaxys
28374-71-2 CAS Registry Number ChemIDplus
35049-54-8 CAS Registry Number KNApSAcK
9664493 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
17309054 PubMed citation Europe PMC
22268354 PubMed citation Europe PMC
23790907 PubMed citation Europe PMC
Last Modified
18 April 2017