Showing Compound Colupone (FDB019243)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:14 UTC

Update date

2019-11-26 03:17:17 UTC

Primary ID

FDB019243

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Colupone

Description

Colupone belongs to the class of organic compounds known as m-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 3-position, respectively. Colupone has been detected, but not quantified in, alcoholic beverages. This could make colupone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Colupone.

CAS Number

16658-23-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
5-Hydroxy-2,2,6,6-tetrakis(3-methyl-2-butenyl)-4-(2-methyl-1-oxopropyl)-4-cyclohexene-1,3-dione, 9ci	HMDB
5-Hydroxy-2,2,6,6-tetrakis(3-methyl-2-butenyl)-4-(2-methyl-1-oxopropyl)-4-cyclohexene-1,3-dione, 9CI	db_source

Showing 1 to 2 of 2 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	5.16	ALOGPS
logP	8.37	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2.52	ChemAxon
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145.71 m³·mol⁻¹	ChemAxon
Polarizability	55.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C30H44O4

IUPAC name

5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-en-1-yl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

InChI Identifier

InChI=1S/C30H44O4/c1-19(2)11-15-29(16-12-20(3)4)26(32)24(25(31)23(9)10)27(33)30(28(29)34,17-13-21(5)6)18-14-22(7)8/h11-14,23,32H,15-18H2,1-10H3

InChI Key

KPPHPIMYCLGAER-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

468.668

Monoisotopic Molecular Weight

468.323959896

Classification

Description

Belongs to the class of organic compounds known as m-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 3-position, respectively.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

M-benzoquinones

Alternative Parents

Substituents

M-benzoquinone
Cyclohexenone
Vinylogous acid
Enol
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological location:

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 76.88%; H 9.46%; O 13.66%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Colupone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004l-9142800000-a5d81f843a69d15862af	Spectrum
Predicted GC-MS	Colupone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004j-9001650000-ba0d141c29fbf06b52db	Spectrum
Predicted GC-MS	Colupone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1100900000-6a75aa17a9502a67d257	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gk9-5201900000-d87249e238911ffd7ed2	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-9601000000-dbc350ca4762ea8dd92f	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0001900000-ed84309b22c98a3369c0	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-3109400000-7f959b94a01462a17a4e	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0532-9728200000-05145c45d0d320770016	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0001900000-2158b7840522954adca2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00or-1102900000-a1a8fd93327159f935b8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k95-0938200000-6abbe8cdd5b0f3ae9013	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-873e7cf5c69fd6054c8e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-0104900000-f02e9abdf6a3cf4f2489	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-2109000000-651c66545b2de40c73c0	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4982848

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6482366

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39615

CRC / DFC (Dictionary of Food Compounds) ID

LVT35-K:LVT35-K

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Colupone (FDB019243)

Structure for FDB019243 (Colupone)