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Generals
Classification
Quality
Toxicity & Safety
Receptors

Compound Summary

General Compound Information

colupulone

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Description

Colupulone is a beta-bitter acid in which the acyl group is specified as isobutanoyl. It is a conjugate acid of a colupulone(1-).

Synonyms

Colupulone; 468-27-9; BA8R555DNZ; NSC650561; UNII-BA8R555DNZ;

3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one;3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one;2,4-Cyclohexadien-1-one, 3,5-dihydroxy-2,6,6-tris(3-methyl-2-butenyl)-4-(2-methyl-1-oxopropyl)-;Colupulone A;Colupulone I;I-BUTYROLUPUPHENONE;SCHEMBL316240;DTXSID80963664;CHEBI:136851;NSC-650561;21621-94-3;XC172848;Q27458763;3,5-dihydroxy-2-isobutyryl-4,6,6-tris(3-methyl-but-2-enyl)cyclohexa-2,4- dienone;3,5-Dihydroxy-4-isobutyryl-2,6,6-tris-(3-methyl-but-2-enyl)-cyclohexa-2,4-dienone;2,4-CYCLOHEXADIEN-1-ONE, 3,5-DIHYDROXY-4,6,6-TRIS(3-METHYL-2-BUTEN-1-YL)-2-(2-METHYL-1-OXOPROPYL)-;3,5-dihydroxy-2,6,6-tris(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one;3,5-Dihydroxy-4,4,6-tris(3-methyl-2-butenyl)-2-(2-methylpropanoyl)-2,5-cyclohexadien-1-one;

FlavorDB ID

443 PUBCHEM ID

373677

Molecular Weight

400.5 Molecular Formula

C25H36O4

Openeye Can Smiles

CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O

IUPAC Inchikey

UNCDMWKTFLUPHZ-UHFFFAOYSA-N

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Compound Classification

Classification (Parent Nodes)

ClassyFire Ontology

Compound Quality

CATEGORY	QUALITY	THRESHOLD	OCCURENCE	REFERENCE
taste	bitter	3.930e+1 µmol/L	beer	details

Compound Toxicity

Toxicity and Food Additive Safety of this compound is not available!

Receptors

Receptor	REFERENCE	EC50 [µM]	Effective Concentration [µM]
TAS2R1	details	0.70	0.10
TAS2R40	details	0.20	0.00

GC-MS Consensus Spectra

GC-MS Consensus Spectra information of this compound is not available!

Content

Compound Summary

colupulone

Description

Colupulone is a beta-bitter acid in which the acyl group is specified as isobutanoyl. It is a conjugate acid of a colupulone(1-).

Synonyms

Colupulone; 468-27-9; BA8R555DNZ; NSC650561; UNII-BA8R555DNZ;

FlavorDB ID

443

PUBCHEM ID

373677

Molecular Weight

400.5

Molecular Formula

C25H36O4

Openeye Can Smiles

CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O

IUPAC Inchikey

UNCDMWKTFLUPHZ-UHFFFAOYSA-N

Network

Shown in network

Similarity

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Reference Details

Reference Details

Reference Details