EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:134352 - adlupulone(1−)

ChEBI IDCHEBI:134352
ChEBI Nameadlupulone(1−)
Stars
ASCII Nameadlupulone(1-)
DefinitionA β-bitter acid(1−) that is the conjugate base of adlupulone, 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
FormulaC26H37O4
Net Charge-1
Average Mass413.578
Monoisotopic Mass413.26973
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/p-1
InChIKeyQXPOWGXRDUFAQW-UHFFFAOYSA-M
ChEBI Ontology
Outgoing Relation(s)
adlupulone(1−) (CHEBI:134352) is a β-bitter acid(1−) (CHEBI:134348)
adlupulone(1−) (CHEBI:134352) is conjugate base of adlupulone (CHEBI:136852)
Incoming Relation(s)
adlupulone (CHEBI:136852) is conjugate acid of adlupulone(1−) (CHEBI:134352)
IUPAC Name 
5-hydroxy-2-(2-methylbutanoyl)-4,4,6-tris(3-methylbut-2-en-1-yl)-3-oxocyclohexa-1,5-dien-1-olate
UniProt Name  Source
adlupuloneUniProt
Manual XrefsDatabases
CPD-19790MetaCyc