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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:136852 - adlupulone
Main
ChEBI Ontology
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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.
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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
Types
Sources
17309054
PubMed citation
Europe PMC
22268354
PubMed citation
Europe PMC
23790907
PubMed citation
Europe PMC
Last Modified
18 April 2017