Showing Compound Ubiquinone Q1 (FDB022794)

Record Information

Version

1.0

Creation date

2011-09-21 00:19:43 UTC

Update date

2015-07-21 06:57:22 UTC

Primary ID

FDB022794

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ubiquinone Q1

Description

Ubiquinone-1, also known as coenzyme Q1 or COQ1, belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6). Ubiquinone-1 is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

727-81-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2,3-Dimethoxy-5-methyl-6-(3-methyl-2-butenyl)-2,5-cyclohexadiene-1,4-dione	ChEBI
2,3-Dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)-1,4-benzoquinone	ChEBI
2,3-Dimethoxy-5-methyl-6-(3-methylbut-2-enyl)benzo-1,4-quinone	ChEBI
Coenzyme Q1	ChEBI
Coenzyme Q5	ChEBI
CoQ1	ChEBI
Ubiquinone Q1	ChEBI
Ubiquinone-Q1	HMDB
Ubiquionone 1	HMDB
Ubiquinone 5	HMDB
Coenzyme q5	ChEBI
Ubiquinone 1	hmdb
Ubiquinone-q1	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	2.2	ALOGPS
logP	2.22	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.38 m³·mol⁻¹	ChemAxon
Polarizability	26.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H18O4

IUPAC name

2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione

InChI Identifier

InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3

InChI Key

SOECUQMRSRVZQQ-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O

Average Molecular Weight

250.2903

Monoisotopic Molecular Weight

250.120509064

Classification

Description

Belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Ubiquinones

Alternative Parents

Substituents

Ubiquinone skeleton
Monoterpenoid
Monocyclic monoterpenoid
Quinone
P-benzoquinone
Vinylogous ester
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

ubiquinones (CHEBI:46234 )
a ubiquinone (CPD0-1118 )

Ontology

Physiological effect

Health effect:

Health condition:

Multiple sclerosis

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological location:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Ubiquinone Q1, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00ri-6690000000-54c21ecf74c316617005	Spectrum
Predicted GC-MS	Ubiquinone Q1, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ubiquinone Q1, 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	splash10-0udi-0190000000-e28dd9a4e1e31fde0aaa	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0frt-4790000000-e9b4aa7330c158e93f74	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pw9-9400000000-984285464810c9d07a1a	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0190000000-d560b9e909b6d771b748	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0890000000-173d3724196ddfd71b38	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001r-8940000000-6ddd0c7bdddc6aa7ff07	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0290000000-9e5c50e003ff846d2547	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udj-0790000000-8a23daff690e754ae6d3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o3-9510000000-3f25dec2fa15314807a9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-18320cb565cfb33802ea	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-0190000000-dc8c85f383835f5a9e04	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pdm-5950000000-0fe5b45bd4eebb786711	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

46234

Phenol-Explorer ID

Not Available

DrugBank ID

DB08689

HMDB ID

HMDB02012

CRC / DFC (Dictionary of Food Compounds) ID

HPW46-V:NBH35-O

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

UQ1

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Name	Gene Name	UniProt ID
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 1	NDUFB1	O75438
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 12	NDUFA12	Q9UI09
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 1	NDUFA1	O15239
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 4-like 2	NDUFA4L2	Q9NRX3
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 3	NDUFA3	O95167
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 8	NDUFA8	P51970
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 4	NDUFA4	O00483
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11	NDUFA11	Q86Y39
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 6	NDUFA6	P56556
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 4	NDUFB4	O95168
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 7	NDUFA7	O95182
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 2	NDUFA2	O43678
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 5, mitochondrial	NDUFB5	O43674
NADH dehydrogenase [ubiquinone] 1 subunit C2	NDUFC2	O95298
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 3	NDUFB3	O43676
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 7	NDUFB7	P17568
Acyl carrier protein, mitochondrial	NDUFAB1	O14561
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 5	NDUFA5	Q16718
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 9	NDUFB9	Q9Y6M9
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 13	NDUFA13	Q9P0J0
Cytochrome b-c1 complex subunit Rieske, mitochondrial	UQCRFS1	P47985
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 11, mitochondrial	NDUFB11	Q9NX14
NADH dehydrogenase (Ubiquinone) 1 beta subcomplex, 2, 8kDa	NDUFB2	A4D1T5
Cytochrome b-c1 complex subunit 7	UQCRB	P14927
Cytochrome b-c1 complex subunit 8	UQCRQ	O14949