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Showing Compound Ubiquinone 10 (FDB014621)

Record Information
Version1.0
Creation date2010-04-08 22:11:22 UTC
Update date2019-11-26 03:10:29 UTC
Primary IDFDB014621
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameUbiquinone 10
DescriptionUbiquinone 10 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 10 is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number303-98-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(all-e)-2-(3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dioneHMDB
(all-e)-2,3-Dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31-octamethyl-2,6,10,14,18,22,26,30-dotriacontaoctaenyl)-2,5-cyclohexadiene-1,4-dioneHMDB
2-((all-e)-3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-P-benzoquinoneChEBI
2-(3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-P-benzoquinoneHMDB
2-[(2e,6e,10e,14e,18e,22e,26e,30e,34e)-3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl]-5,6-dimethoxy-3-methyl- 2,5-cyclohexadiene-1,4-dioneHMDB
2-[(2e,6e,10e,14e,18e,22e,26e,30e,34e)-3,7,11,15,19,23,27,31,35,39-Decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinoneChEBI
4-Ethyl-5-fluoropyrimidineHMDB
AdelirChEBI
all-trans-UbiquinoneChEBI
Aqua Q 10L10biospider
Aqua Q10biospider
Bio-quinonbiospider
Bio-Quinone Q10biospider
coenzyme Q10biospider
coenzyme-Q10biospider
CoQChEBI
CoQ10ChEBI
Emitolonbiospider
Ensorbbiospider
Heartcinbiospider
Inokitenbiospider
Justquinonbiospider
Kaneka Q10biospider
Kudesanbiospider
Li-q-sorbbiospider
Liquid-qbiospider
Neuquinonbiospider
Neuquinonebiospider
NSC 140865db_source
PureSorb Q 40biospider
Q 10aaHMDB
Q 199ChEBI
Q-gelbiospider
Q-gel 100HMDB
Q10ChEBI
Terekolbiospider
Ube-qbiospider
Ubidecarenonebiospider
Ubidecarenone, BAN, INNdb_source
Ubiquinone 10db_source
Ubiquinone 50db_source
Ubiquinone Q10biospider
Ubiquinone-10biospider
Udekinonbiospider
Unbiquinonebiospider
Unispheres Q 10biospider
Predicted Properties
PropertyValueSource
Water Solubility0.00019 g/LALOGPS
logP9.94ALOGPS
logP17.16ChemAxon
logS-6.6ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity286.61 m³·mol⁻¹ChemAxon
Polarizability110.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC59H90O4
IUPAC name2-[(2E,6E,10E,14E,18E,22Z,26Z,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
InChI IdentifierInChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30-,48-32-,49-34+,50-36+,51-38+,52-40+,53-42+
InChI KeyACTIUHUUMQJHFO-KIEOEACUSA-N
Isomeric SMILESCOC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
Average Molecular Weight863.3435
Monoisotopic Molecular Weight862.683911368
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
  • Polyterpenoid
  • Polyprenylbenzoquinone
  • 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 DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 82.08%; H 10.51%; O 7.41%DFC
Melting PointMp 49.9°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
SpectraNot Available
ChemSpider ID4445197
ChEMBL IDCHEMBL454801
KEGG Compound IDC11378
Pubchem Compound ID5281915
Pubchem Substance IDNot Available
ChEBI ID46245
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01072
CRC / DFC (Dictionary of Food Compounds) IDHPW46-V:JSX95-F
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID34867
KNApSAcK IDNot Available
HET IDU10
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDcoenzyme Q10
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
Pathways
NameSMPDB LinkKEGG Link
Mitochondrial Electron Transport ChainSMP00355 map00190
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference