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CHEBI:134343 - lupulone(1−)

ChEBI IDCHEBI:134343
ChEBI Namelupulone(1−)
Stars
ASCII Namelupulone(1-)
DefinitionA β-bitter acid(1−) that is the conjugate base of lupulone, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified13 April 2017
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC26H37O4
Net Charge-1
Average Mass413.578
Monoisotopic Mass413.26973
SMILESCC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1[O-]
InChIInChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3/p-1
InChIKeyLSDULPZJLTZEFD-UHFFFAOYSA-M
ChEBI Ontology
Outgoing Relation(s)
lupulone(1−) (CHEBI:134343) is a β-bitter acid(1−) (CHEBI:134348)
lupulone(1−) (CHEBI:134343) is conjugate base of lupulone (CHEBI:6574)
Incoming Relation(s)
lupulone (CHEBI:6574) is conjugate acid of lupulone(1−) (CHEBI:134343)
IUPAC Name 
5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-en-1-yl)-3-oxocyclohexa-1,5-dien-1-olate
UniProt Name  Source
lupuloneUniProt
Manual XrefsDatabases
CPD-7110MetaCyc
Citations