Record Information
Version1.0
Creation date2011-09-21 00:19:43 UTC
Update date2015-07-21 06:57:22 UTC
Primary IDFDB022794
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameUbiquinone Q1
DescriptionUbiquinone-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 Number727-81-1
Structure
Thumb
Synonyms
SynonymSource
2,3-Dimethoxy-5-methyl-6-(3-methyl-2-butenyl)-2,5-cyclohexadiene-1,4-dioneChEBI
2,3-Dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)-1,4-benzoquinoneChEBI
2,3-Dimethoxy-5-methyl-6-(3-methylbut-2-enyl)benzo-1,4-quinoneChEBI
Coenzyme Q1ChEBI
Coenzyme Q5ChEBI
CoQ1ChEBI
Ubiquinone Q1ChEBI
Ubiquinone-Q1HMDB
Ubiquionone 1HMDB
Ubiquinone 5HMDB
Coenzyme q5ChEBI
Ubiquinone 1hmdb
Ubiquinone-q1HMDB
Predicted Properties
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP2.2ALOGPS
logP2.22ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity72.38 m³·mol⁻¹ChemAxon
Polarizability26.94 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H18O4
IUPAC name2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
InChI IdentifierInChI=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 KeySOECUQMRSRVZQQ-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O
Average Molecular Weight250.2903
Monoisotopic Molecular Weight250.120509064
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).
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassQuinone and hydroquinone lipids
Direct ParentUbiquinones
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 FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ri-6690000000-54c21ecf74c316617005JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0190000000-e28dd9a4e1e31fde0aaaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0frt-4790000000-e9b4aa7330c158e93f74JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pw9-9400000000-984285464810c9d07a1aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0190000000-d560b9e909b6d771b748JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0890000000-173d3724196ddfd71b38JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-8940000000-6ddd0c7bdddc6aa7ff07JSpectraViewer
ChemSpider ID4307
ChEMBL IDCHEMBL1236594
KEGG Compound IDC00399
Pubchem Compound ID4462
Pubchem Substance IDNot Available
ChEBI ID46234
Phenol-Explorer IDNot Available
DrugBank IDDB08689
HMDB IDHMDB02012
CRC / DFC (Dictionary of Food Compounds) IDHPW46-V:NBH35-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDUQ1
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 1NDUFB1O75438
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 12NDUFA12Q9UI09
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 1NDUFA1O15239
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 4-like 2NDUFA4L2Q9NRX3
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 3NDUFA3O95167
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 8NDUFA8P51970
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 4NDUFA4O00483
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11NDUFA11Q86Y39
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 6NDUFA6P56556
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 4NDUFB4O95168
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 7NDUFA7O95182
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 2NDUFA2O43678
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 5, mitochondrialNDUFB5O43674
NADH dehydrogenase [ubiquinone] 1 subunit C2NDUFC2O95298
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 3NDUFB3O43676
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 7NDUFB7P17568
Acyl carrier protein, mitochondrialNDUFAB1O14561
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 5NDUFA5Q16718
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 9NDUFB9Q9Y6M9
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 13NDUFA13Q9P0J0
Cytochrome b-c1 complex subunit Rieske, mitochondrialUQCRFS1P47985
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 11, mitochondrialNDUFB11Q9NX14
NADH dehydrogenase (Ubiquinone) 1 beta subcomplex, 2, 8kDaNDUFB2A4D1T5
Cytochrome b-c1 complex subunit 7UQCRBP14927
Cytochrome b-c1 complex subunit 8UQCRQO14949
Pathways
NameSMPDB LinkKEGG Link
Ubiquinone BiosynthesisSMP00065 map00130
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference