AFCDB: QH2 (FDB022543)

Record Information

Version

1.0

Creation date

2011-09-21 00:15:37 UTC

Update date

2020-09-17 15:40:25 UTC

Primary ID

FDB022543

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

QH2

Description

QH2, also known as COQH2 or ubiquinol, belongs to the class of organic compounds known as ubiquinols. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methylbenzene-1,4-diol moiety to which an isoprenyl group is attached at ring position 2(or 6). QH2 is possibly neutral.

CAS Number

56275-39-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.41	ALOGPS
logS	-4.4	ALOGPS
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon

Chemical Formula

(C5H8)nC14H20O4

IUPAC name

InChI Identifier

InChI=1S/C19H28O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10,20-21H,7,9,11H2,1-6H3/b13-10+

InChI Key

RNUCUWWMTTWKAH-JLHYYAGUSA-N

Isomeric SMILES

COC1=C(O)C(C)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1OC

Average Molecular Weight

Monoisotopic Molecular Weight

Classification

Description

Belongs to the class of organic compounds known as ubiquinols. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methylbenzene-1,4-diol 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

Ubiquinols

Alternative Parents

Substituents

Ubiquinol skeleton
Aromatic monoterpenoid
Methoxyphenol
Monocyclic monoterpenoid
Monoterpenoid
O-dimethoxybenzene
Dimethoxybenzene
Anisole
Phenoxy compound
Hydroquinone
M-cresol
Methoxybenzene
O-cresol
Phenol ether
Alkyl aryl ether
Phenol
Toluene
Monocyclic benzene moiety
Benzenoid
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Heart failure

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Cell and elements:

Extracellular

Organ and components:

Testicle

Tissue and substructures:

Subcellular:

Biofluid and excreta:

Blood

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

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	QH2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4r-4193000000-48fe18179b80bb21b5c7	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0239000000-bbff225e78add9a452cd	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fs-5941000000-9f3d49dffc1fee6bce79	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0690-9510000000-6b82f15187f9c07ab964	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-538077b5337d583f80b6	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-1195000000-ee266dcd83a76f9e4973	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aba-5390000000-aa9db1cbd8b9e542a924	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1229000000-bcae25f8e04aef2f7f2e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-4971000000-a2a095c9a71f782655e6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05pw-6930000000-256eb8fb25dcd7ed3a83	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-0385a0c55ac9f0aa5ed4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0559000000-c001cae147213a35d7d5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kdr-1981000000-d586cd100610d78946f2	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB01304

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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

ubiquinol

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

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

QH2 (FDB022543)

Structure for FDB022543 (QH2)