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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:136851 - colupulone
Main
ChEBI Ontology
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ChEBI Name
colupulone
ChEBI ID
CHEBI:136851
Definition
A β-bitter acid in which the acyl group is specified as isobutanoyl.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C25H36O4
Net Charge
0
Average Mass
400.552
Monoisotopic Mass
400.26136
InChI
InChI=1S/C25H36O4/c1-
15(2)
9-
10-
19-
22(27)
20(21(26)
18(7)
8)
24(29)
25(23(19)
28,13-
11-
16(3)
4)
14-
12-
17(5)
6/h9,11-
12,18,27-
28H,10,13-
14H2,1-
8H3
InChIKey
UNCDMWKTFLUPHZ-UHFFFAOYSA-N
SMILES
C=1(C(C(C(C(C(C)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
colupulone (
CHEBI:136851
)
is a
β-bitter acid (
CHEBI:136848
)
colupulone (
CHEBI:136851
)
is conjugate acid of
colupulone(1−) (
CHEBI:134349
)
Incoming
colupulone(1−) (
CHEBI:134349
)
is conjugate base of
colupulone (
CHEBI:136851
)
IUPAC Name
3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
Manual Xrefs
Databases
CPD-7111
MetaCyc
HMDB0030065
HMDB
View more database links
Registry Numbers
Types
Sources
2064782
Reaxys Registry Number
Reaxys
468-27-9
CAS Registry Number
ChemIDplus
Citations
Types
Sources
1352202
PubMed citation
Europe PMC
1517174
PubMed citation
Europe PMC
17309054
PubMed citation
Europe PMC
18768384
PubMed citation
Europe PMC
19627140
PubMed citation
Europe PMC
20616876
PubMed citation
Europe PMC
22268354
PubMed citation
Europe PMC
23790907
PubMed citation
Europe PMC
25485767
PubMed citation
Europe PMC
25875530
PubMed citation
Europe PMC
7959454
PubMed citation
Europe PMC
8185600
PubMed citation
Europe PMC
Last Modified
18 April 2017