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Showing Compound Ubiquinone 6 (FDB014886)

Record Information
Version1.0
Creation date2010-04-08 22:11:31 UTC
Update date2018-05-29 01:15:23 UTC
Primary IDFDB014886
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameUbiquinone 6
DescriptionUbiquinone 6 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). Based on a literature review a significant number of articles have been published on Ubiquinone 6.
CAS Number1065-31-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Coenzyme Q6HMDB
Coenzyme QQ6HMDB
Coenzyme-Q6HMDB
CoQ-6HMDB
CoQ6HMDB
Ubiquinone 30HMDB
Ubiquinone Q6HMDB
Ubiquinone(6)HMDB
UBIQUINONE-6HMDB
(all-e)-2-(3,7,11,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dioneChEBI
2,3-Dimethoxy-5-methyl-6-hexaprenyl-1,4-benzoquinoneChEBI
Coenzyme Qq6biospider
coenzyme-Q6biospider
Ubiquinone 6db_source
Ubiquinone-30biospider
ubiquinone(30)biospider
ubiquinone(6)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.00032 g/LALOGPS
logP8.41ALOGPS
logP10.52ChemAxon
logS-6.3ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity191.39 m³·mol⁻¹ChemAxon
Polarizability73.45 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC39H58O4
IUPAC name2-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
InChI IdentifierInChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3
InChI KeyGXNFPEOUKFOTKY-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O
Average Molecular Weight590.8754
Monoisotopic Molecular Weight590.433510344
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
  • Polyprenylbenzoquinone
  • Sesterterpenoid
  • Ubiquinone skeleton
  • 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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 79.28%; H 9.89%; O 10.83%DFC
Melting PointMp 19-20° (16°)DFC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSUbiquinone 6, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fi9-2268490000-d4a46fb7bbfe567b3bc9Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0007-0112190000-0e3f9b8afdf1ec72101d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0649330000-25374eb6b7e2528209f92015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kb-2125910000-2353dc21b36ad02264382015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000090000-888a7e1c1887cd6289a72015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000090000-cdb5f8e03d488aabf72f2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-9100580000-0ddcd7334398c6806be92015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0007-0212190000-d6790c276a238e59aeca2015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0649330000-25374eb6b7e2528209f92015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mk-2125910000-fd96f37265811c6c35312015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000090000-1e48e9465d0a2b5e046c2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0100090000-308b58d9d2d89e2a01502015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-8100590000-fa8ea854e31b895398f62015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000e-4619380000-15b4ea76379fc8709a542021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-4915010000-9f9f91ee19707f8366d22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000y-8924000000-472232f87973400574102021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000090000-652b47e044f4b53fb9402021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-07br-0611090000-96454b02ed13c80d52692021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-1694370000-5e9b03bff5e8c4cb6b632021-09-22View Spectrum
NMRNot Available
ChemSpider ID4446657
ChEMBL IDCHEMBL2251232
KEGG Compound IDC17568
Pubchem Compound ID5283544
Pubchem Substance IDNot Available
ChEBI ID52971
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36062
CRC / DFC (Dictionary of Food Compounds) IDHPW46-V:JXD84-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference