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Showing metabocard for Coenzyme Q10 (HMDB0001072)

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enzymes (17) Show 17 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:08 UTC
HMDB IDHMDB0001072
Secondary Accession Numbers
  • HMDB01072
Metabolite Identification
Common NameCoenzyme Q10
DescriptionCoenzyme Q10 (ubiquinone) is a naturally occurring compound widely distributed in animal organisms and in humans. The primary compounds involved in the biosynthesis of ubiquinone are 4-hydroxybenzoate and the polyprenyl chain. An essential role of coenzyme Q10 is as an electron carrier in the mitochondrial respiratory chain. Moreover, coenzyme Q10 is one of the most important lipophilic antioxidants, preventing the generation of free radicals as well as oxidative modifications of proteins, lipids, and DNA, it and can also regenerate the other powerful lipophilic antioxidant, alpha-tocopherol. Antioxidant action is a property of the reduced form of coenzyme Q10, ubiquinol (CoQ10H2), and the ubisemiquinone radical (CoQ10H*). Paradoxically, independently of the known antioxidant properties of coenzyme Q10, the ubisemiquinone radical anion (CoQ10-) possesses prooxidative properties. Decreased levels of coenzyme Q10 in humans are observed in many pathologies (e.g. cardiac disorders, neurodegenerative diseases, AIDS, cancer) associated with intensive generation of free radicals and their action on cells and tissues. In these cases, treatment involves pharmaceutical supplementation or increased consumption of coenzyme Q10 with meals as well as treatment with suitable chemical compounds (i.e. folic acid or B-group vitamins) which significantly increase ubiquinone biosynthesis in the organism. Estimation of coenzyme Q10 deficiency and efficiency of its supplementation requires a determination of ubiquinone levels in the organism. Therefore, highly selective and sensitive methods must be applied, such as HPLC with UV or coulometric detection. For a number of years, coenzyme Q (CoQ10 in humans) was known for its key role in mitochondrial bioenergetics; later studies demonstrated its presence in other subcellular fractions and in plasma, and extensively investigated its antioxidant role. These two functions constitute the basis on which research supporting the clinical use of CoQ10 is founded. Also at the inner mitochondrial membrane level, coenzyme Q is recognized as an obligatory co-factor for the function of uncoupling proteins and a modulator of the transition pore. Furthermore, recent data reveal that CoQ10 affects expression of genes involved in human cell signalling, metabolism, and transport and some of the effects of exogenously administered CoQ10 may be due to this property. Coenzyme Q is the only lipid soluble antioxidant synthesized endogenously. In its reduced form, CoQH2, ubiquinol, inhibits protein and DNA oxidation but it is the effect on lipid peroxidation that has been most deeply studied. Ubiquinol inhibits the peroxidation of cell membrane lipids and also that of lipoprotein lipids present in the circulation. Dietary supplementation with CoQ10 results in increased levels of ubiquinol-10 within circulating lipoproteins and increased resistance of human low-density lipoproteins to the initiation of lipid peroxidation. Moreover, CoQ10 has a direct anti-atherogenic effect, which has been demonstrated in apolipoprotein E-deficient mice fed with a high-fat diet. (PMID: 15928598 , 17914161 ).
Structure
Data?1582752175
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001072 (Coenzyme Q10)


  Mrv1652309042000172D          

 63 63  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0001072 (Coenzyme Q10)

HMDB0001072
     RDKit          3D
Coenzyme Q10
153153  0  0  0  0  0  0  0  0999 V2000
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  -15.1654    1.0348   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7226   -0.9676    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2136   -2.0476    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.4772   -0.1862   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2338   -1.1057   -2.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.3679    0.9197   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9404    1.1885    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4471    4.3266   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4317    1.3815   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5873   -0.3556   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9051    0.4146   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3878   -0.4178    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1873    1.1968    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8657   -0.3600    2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8052   -0.7986    3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6295    0.9469    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0489   -2.8600    4.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415   -1.1456    3.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9869   -4.3848    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61153  1  0
M  END
Download

3D SDF for HMDB0001072 (Coenzyme Q10)


  Mrv1652309042000172D          

 63 63  0  0  0  0            999 V2000
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 9992.182210001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.896810000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0001072

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=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

> <INCHI_IDENTIFIER>
InChI=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_KEY>
ACTIUHUUMQJHFO-UPTCCGCDSA-N

> <FORMULA>
C59H90O4

> <MOLECULAR_WEIGHT>
863.3435

> <EXACT_MASS>
862.683911368

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
112.37373563398184

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
9.94

> <JCHEM_LOGP>
17.156128291

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903581971888

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
286.60519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coenzyme-Q10

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001072 (Coenzyme Q10)

HMDB0001072
     RDKit          3D
Coenzyme Q10
153153  0  0  0  0  0  0  0  0999 V2000
  -17.2970    0.6863   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5478    1.1417   -1.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1654    1.0348   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3742    1.9775   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9944    3.1548   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8866    3.9248   -0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9268    1.8362   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2406    2.7907   -0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2667    0.6273   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8256    0.4670   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0346    0.3541    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3381    0.2400    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8031    0.2123    1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4104    0.0799    2.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9671   -0.0535    2.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6336   -1.3117    1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9490   -2.2342    2.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5580   -1.9609    3.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5241   -3.4946    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7539   -3.7739    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9612   -2.8846   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410   -2.1868   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7975   -2.2796   -2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4643   -1.3273   -2.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464   -1.2093   -2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293   -0.5907   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    0.5507   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    1.1496   -2.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014    1.1575    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    1.1716    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    1.7020    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0037    2.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -0.3664    1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.6025    3.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154    1.7881    3.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    0.5478    2.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    0.3501    1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934    1.4746    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -0.9310    1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425   -0.7598    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147    0.1283    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6593    1.2472    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931    1.5847    2.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1602    2.1644   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9927    1.7763   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463    0.6157   -2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5924    0.6941   -3.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7416    2.0257   -3.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3518   -0.4584   -3.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8322   -0.1749   -3.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3023    0.0553   -2.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2225   -0.7402   -1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7577   -1.8527   -2.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7327   -0.5482   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2297   -0.3007   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7792   -0.1194    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7226   -0.9676    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2136   -2.0476    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2781   -0.8026    2.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0514   -0.3527   -1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4139   -1.6141   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4772   -0.1862   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2338   -1.1057   -2.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0979   -0.4053    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3679    0.9197   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9404    1.1885    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4471    4.3266   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1709    4.8563   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8331    3.4393   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4317    1.3815   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5873   -0.3556   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9051    0.4146   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3878   -0.4178    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1873    1.1968    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8657   -0.3600    2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8052   -0.7986    3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6295    0.9469    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5230    0.8336    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4502   -0.0149    3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9416   -1.4779    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4278   -1.7718    4.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0489   -2.8600    4.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415   -1.1456    3.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9869   -4.3848    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189   -3.6695    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679   -3.6471    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -4.8556   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898   -2.8287   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118   -1.4771   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054   -3.2679   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8255   -2.1522   -3.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6521   -1.5966   -3.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9144   -0.2791   -2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -2.2171   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404   -0.6375   -3.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496   -0.9345    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    2.1407   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    1.3599   -2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.4817   -2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    2.2183    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720    0.6106    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384    1.8572   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    0.1812   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    2.6975    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -0.4068    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173   -0.9324    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -0.8894    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107    0.9066    4.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321    2.5690    3.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    2.2455    4.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    2.5193    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -0.2649    3.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    1.7800    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    1.1336   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461    2.3554    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -1.3361    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -1.6817    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863   -1.7836    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9229   -0.4807    2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042   -0.1556   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6378    0.8704    2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694    2.5868    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9817    1.5157    2.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2669    2.3205   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6546    3.1628   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3225    2.6729   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    1.6292   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6763   -0.3493   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4234    1.9690   -4.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    2.3519   -4.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1501    2.7929   -3.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0504   -0.7009   -4.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0965   -1.3344   -2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3831   -1.0223   -4.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0687    0.7085   -4.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8925    0.8629   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9446   -2.5358   -2.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2520   -1.4409   -3.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4670   -2.4635   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2741    0.3417    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5411   -1.4464    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7411   -1.1027   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3884    0.6240   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4104    0.6736    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7993   -1.6987   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3679   -2.6645    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8755   -2.7271    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7436    0.0201    3.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3420   -0.5693    2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1167   -1.7706    3.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8463   -1.4913   -2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1988   -2.3975   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7512   -1.9349   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 30102  1  0
 30103  1  0
 31104  1  0
 33105  1  0
 33106  1  0
 33107  1  0
 34108  1  0
 34109  1  0
 35110  1  0
 35111  1  0
 36112  1  0
 38113  1  0
 38114  1  0
 38115  1  0
 39116  1  0
 39117  1  0
 40118  1  0
 40119  1  0
 41120  1  0
 43121  1  0
 43122  1  0
 43123  1  0
 44124  1  0
 44125  1  0
 45126  1  0
 45127  1  0
 46128  1  0
 48129  1  0
 48130  1  0
 48131  1  0
 49132  1  0
 49133  1  0
 50134  1  0
 50135  1  0
 51136  1  0
 53137  1  0
 53138  1  0
 53139  1  0
 54140  1  0
 54141  1  0
 55142  1  0
 55143  1  0
 56144  1  0
 58145  1  0
 58146  1  0
 58147  1  0
 59148  1  0
 59149  1  0
 59150  1  0
 61151  1  0
 61152  1  0
 61153  1  0
M  END
Download

PDB for HMDB0001072 (Coenzyme Q10)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8644.0708668.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8645.4048667.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8646.7388668.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8648.0728667.843   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8649.4068668.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8650.7408667.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8652.0738668.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8653.4078667.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8654.7428668.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8656.0758667.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8657.4098668.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8658.7438667.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8660.0778668.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8661.4158667.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8662.7498668.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8664.0838667.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8665.4178668.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8666.7528667.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8668.0838668.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8669.4198667.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8670.7548668.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8672.0868667.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8673.4218668.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8674.7568667.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8676.0888668.613   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8677.4238667.843   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8678.7558668.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8680.0908667.843   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8681.4268668.613   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8682.7618667.843   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8684.0968668.613   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8685.4288667.843   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8686.7648668.613   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8688.0998667.843   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8689.4308668.613   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8690.7668667.843   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8692.1018668.613   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8693.4338667.843   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8694.7688668.613   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8696.1008667.843   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8694.7688670.152   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8689.4308670.152   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8684.0968670.152   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8678.7558670.152   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    8673.4218670.152   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8668.0838670.152   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    8662.7498670.152   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8657.4098670.152   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8652.0738670.152   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8646.7388670.152   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0    8644.0708665.531   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0    8641.4028663.990   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0    8640.0648663.218   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0    8641.4028670.152   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0    8638.7348668.613   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0    8638.7348665.531   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0    8637.1408666.452   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0    8641.4028668.613   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0    8640.0688667.843   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0    8640.0688666.302   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0    8641.4028665.533   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0    8642.7368666.302   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0    8642.7368667.843   0.000  0.00  0.00           C+0
CONECT    1    2   63                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   49                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   48                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   47                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   46                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   44                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   35                                                            
CONECT   43   31                                                            
CONECT   44   27                                                            
CONECT   45   23                                                            
CONECT   46   19                                                            
CONECT   47   15                                                            
CONECT   48   11                                                            
CONECT   49    7                                                            
CONECT   50    3                                                            
CONECT   51   62                                                            
CONECT   52   53   61                                                       
CONECT   53   52                                                            
CONECT   54   58                                                            
CONECT   55   59                                                            
CONECT   56   57   60                                                       
CONECT   57   56                                                            
CONECT   58   59   63   54                                                  
CONECT   59   58   60   55                                                  
CONECT   60   59   61   56                                                  
CONECT   61   60   62   52                                                  
CONECT   62   61   63   51                                                  
CONECT   63   58   62    1                                                  
MASTER        0    0    0    0    0    0    0    0   63    0  126    0
END
Download

3D PDB for HMDB0001072 (Coenzyme Q10)

COMPND    HMDB0001072
HETATM    1  C1  UNL     1     -17.297   0.686  -0.070  1.00  0.00           C  
HETATM    2  O1  UNL     1     -16.548   1.142  -1.189  1.00  0.00           O  
HETATM    3  C2  UNL     1     -15.165   1.035  -1.118  1.00  0.00           C  
HETATM    4  C3  UNL     1     -14.374   1.978  -0.647  1.00  0.00           C  
HETATM    5  O2  UNL     1     -14.994   3.155  -0.194  1.00  0.00           O  
HETATM    6  C4  UNL     1     -15.887   3.925  -0.937  1.00  0.00           C  
HETATM    7  C5  UNL     1     -12.927   1.836  -0.587  1.00  0.00           C  
HETATM    8  O3  UNL     1     -12.241   2.791  -0.123  1.00  0.00           O  
HETATM    9  C6  UNL     1     -12.267   0.627  -1.050  1.00  0.00           C  
HETATM   10  C7  UNL     1     -10.826   0.467  -1.059  1.00  0.00           C  
HETATM   11  C8  UNL     1     -10.035   0.354   0.140  1.00  0.00           C  
HETATM   12  C9  UNL     1     -10.338   0.240   1.397  1.00  0.00           C  
HETATM   13  C10 UNL     1     -11.803   0.212   1.799  1.00  0.00           C  
HETATM   14  C11 UNL     1      -9.410   0.080   2.541  1.00  0.00           C  
HETATM   15  C12 UNL     1      -7.967  -0.053   2.309  1.00  0.00           C  
HETATM   16  C13 UNL     1      -7.634  -1.312   1.581  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.949  -2.234   2.234  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.558  -1.961   3.649  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.524  -3.495   1.649  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.754  -3.774   0.211  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.961  -2.885  -0.659  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.341  -2.187  -1.694  1.00  0.00           C  
HETATM   23  C20 UNL     1      -7.798  -2.280  -2.098  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.464  -1.327  -2.533  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.046  -1.209  -2.216  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.629  -0.591  -0.944  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.882   0.551  -0.974  1.00  0.00           C  
HETATM   28  C25 UNL     1      -2.509   1.150  -2.262  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.401   1.157   0.314  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.883   1.172   0.208  1.00  0.00           C  
HETATM   31  C28 UNL     1      -0.206   1.702   1.398  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.715   1.004   2.100  1.00  0.00           C  
HETATM   33  C30 UNL     1       1.057  -0.366   1.644  1.00  0.00           C  
HETATM   34  C31 UNL     1       1.331   1.602   3.312  1.00  0.00           C  
HETATM   35  C32 UNL     1       2.815   1.788   3.215  1.00  0.00           C  
HETATM   36  C33 UNL     1       3.553   0.548   2.977  1.00  0.00           C  
HETATM   37  C34 UNL     1       4.327   0.350   1.889  1.00  0.00           C  
HETATM   38  C35 UNL     1       4.393   1.475   0.921  1.00  0.00           C  
HETATM   39  C36 UNL     1       5.050  -0.931   1.689  1.00  0.00           C  
HETATM   40  C37 UNL     1       6.543  -0.760   1.656  1.00  0.00           C  
HETATM   41  C38 UNL     1       7.015   0.128   0.562  1.00  0.00           C  
HETATM   42  C39 UNL     1       7.659   1.247   0.826  1.00  0.00           C  
HETATM   43  C40 UNL     1       7.893   1.585   2.276  1.00  0.00           C  
HETATM   44  C41 UNL     1       8.160   2.164  -0.197  1.00  0.00           C  
HETATM   45  C42 UNL     1       7.993   1.776  -1.621  1.00  0.00           C  
HETATM   46  C43 UNL     1       8.746   0.616  -2.095  1.00  0.00           C  
HETATM   47  C44 UNL     1       9.592   0.694  -3.138  1.00  0.00           C  
HETATM   48  C45 UNL     1       9.742   2.026  -3.807  1.00  0.00           C  
HETATM   49  C46 UNL     1      10.352  -0.458  -3.646  1.00  0.00           C  
HETATM   50  C47 UNL     1      11.832  -0.175  -3.565  1.00  0.00           C  
HETATM   51  C48 UNL     1      12.302   0.055  -2.183  1.00  0.00           C  
HETATM   52  C49 UNL     1      13.223  -0.740  -1.678  1.00  0.00           C  
HETATM   53  C50 UNL     1      13.758  -1.853  -2.529  1.00  0.00           C  
HETATM   54  C51 UNL     1      13.733  -0.548  -0.294  1.00  0.00           C  
HETATM   55  C52 UNL     1      15.230  -0.301  -0.419  1.00  0.00           C  
HETATM   56  C53 UNL     1      15.779  -0.119   0.971  1.00  0.00           C  
HETATM   57  C54 UNL     1      16.723  -0.968   1.393  1.00  0.00           C  
HETATM   58  C55 UNL     1      17.214  -2.048   0.529  1.00  0.00           C  
HETATM   59  C56 UNL     1      17.278  -0.803   2.778  1.00  0.00           C  
HETATM   60  C57 UNL     1     -13.051  -0.353  -1.538  1.00  0.00           C  
HETATM   61  C58 UNL     1     -12.414  -1.614  -2.026  1.00  0.00           C  
HETATM   62  C59 UNL     1     -14.477  -0.186  -1.585  1.00  0.00           C  
HETATM   63  O4  UNL     1     -15.234  -1.106  -2.042  1.00  0.00           O  
HETATM   64  H1  UNL     1     -17.098  -0.405   0.111  1.00  0.00           H  
HETATM   65  H2  UNL     1     -18.368   0.920  -0.131  1.00  0.00           H  
HETATM   66  H3  UNL     1     -16.940   1.189   0.870  1.00  0.00           H  
HETATM   67  H4  UNL     1     -15.447   4.327  -1.896  1.00  0.00           H  
HETATM   68  H5  UNL     1     -16.171   4.856  -0.357  1.00  0.00           H  
HETATM   69  H6  UNL     1     -16.833   3.439  -1.212  1.00  0.00           H  
HETATM   70  H7  UNL     1     -10.432   1.382  -1.640  1.00  0.00           H  
HETATM   71  H8  UNL     1     -10.587  -0.356  -1.813  1.00  0.00           H  
HETATM   72  H9  UNL     1      -8.905   0.415  -0.014  1.00  0.00           H  
HETATM   73  H10 UNL     1     -12.388  -0.418   1.131  1.00  0.00           H  
HETATM   74  H11 UNL     1     -12.187   1.197   2.059  1.00  0.00           H  
HETATM   75  H12 UNL     1     -11.866  -0.360   2.793  1.00  0.00           H  
HETATM   76  H13 UNL     1      -9.805  -0.799   3.141  1.00  0.00           H  
HETATM   77  H14 UNL     1      -9.629   0.947   3.246  1.00  0.00           H  
HETATM   78  H15 UNL     1      -7.523   0.834   1.765  1.00  0.00           H  
HETATM   79  H16 UNL     1      -7.450  -0.015   3.302  1.00  0.00           H  
HETATM   80  H17 UNL     1      -7.942  -1.478   0.577  1.00  0.00           H  
HETATM   81  H18 UNL     1      -7.428  -1.772   4.310  1.00  0.00           H  
HETATM   82  H19 UNL     1      -6.049  -2.860   4.109  1.00  0.00           H  
HETATM   83  H20 UNL     1      -5.842  -1.146   3.764  1.00  0.00           H  
HETATM   84  H21 UNL     1      -6.987  -4.385   2.218  1.00  0.00           H  
HETATM   85  H22 UNL     1      -5.419  -3.669   1.888  1.00  0.00           H  
HETATM   86  H23 UNL     1      -7.868  -3.647   0.049  1.00  0.00           H  
HETATM   87  H24 UNL     1      -6.498  -4.856  -0.011  1.00  0.00           H  
HETATM   88  H25 UNL     1      -4.890  -2.829  -0.408  1.00  0.00           H  
HETATM   89  H26 UNL     1      -8.412  -1.477  -1.683  1.00  0.00           H  
HETATM   90  H27 UNL     1      -8.205  -3.268  -1.848  1.00  0.00           H  
HETATM   91  H28 UNL     1      -7.826  -2.152  -3.216  1.00  0.00           H  
HETATM   92  H29 UNL     1      -5.652  -1.597  -3.609  1.00  0.00           H  
HETATM   93  H30 UNL     1      -5.914  -0.279  -2.452  1.00  0.00           H  
HETATM   94  H31 UNL     1      -3.502  -2.217  -2.297  1.00  0.00           H  
HETATM   95  H32 UNL     1      -3.540  -0.638  -3.058  1.00  0.00           H  
HETATM   96  H33 UNL     1      -3.850  -0.934   0.043  1.00  0.00           H  
HETATM   97  H34 UNL     1      -2.001   2.141  -2.127  1.00  0.00           H  
HETATM   98  H35 UNL     1      -3.370   1.360  -2.936  1.00  0.00           H  
HETATM   99  H36 UNL     1      -1.814   0.482  -2.806  1.00  0.00           H  
HETATM  100  H37 UNL     1      -2.703   2.218   0.388  1.00  0.00           H  
HETATM  101  H38 UNL     1      -2.772   0.611   1.178  1.00  0.00           H  
HETATM  102  H39 UNL     1      -0.638   1.857  -0.655  1.00  0.00           H  
HETATM  103  H40 UNL     1      -0.520   0.181  -0.128  1.00  0.00           H  
HETATM  104  H41 UNL     1      -0.419   2.697   1.769  1.00  0.00           H  
HETATM  105  H42 UNL     1       1.775  -0.407   0.826  1.00  0.00           H  
HETATM  106  H43 UNL     1       0.117  -0.932   1.435  1.00  0.00           H  
HETATM  107  H44 UNL     1       1.517  -0.889   2.525  1.00  0.00           H  
HETATM  108  H45 UNL     1       1.111   0.907   4.154  1.00  0.00           H  
HETATM  109  H46 UNL     1       0.832   2.569   3.554  1.00  0.00           H  
HETATM  110  H47 UNL     1       3.125   2.246   4.212  1.00  0.00           H  
HETATM  111  H48 UNL     1       3.016   2.519   2.404  1.00  0.00           H  
HETATM  112  H49 UNL     1       3.505  -0.265   3.684  1.00  0.00           H  
HETATM  113  H50 UNL     1       3.348   1.780   0.629  1.00  0.00           H  
HETATM  114  H51 UNL     1       4.910   1.134  -0.018  1.00  0.00           H  
HETATM  115  H52 UNL     1       4.946   2.355   1.299  1.00  0.00           H  
HETATM  116  H53 UNL     1       4.708  -1.336   0.712  1.00  0.00           H  
HETATM  117  H54 UNL     1       4.767  -1.682   2.457  1.00  0.00           H  
HETATM  118  H55 UNL     1       6.986  -1.784   1.462  1.00  0.00           H  
HETATM  119  H56 UNL     1       6.923  -0.481   2.654  1.00  0.00           H  
HETATM  120  H57 UNL     1       6.804  -0.156  -0.455  1.00  0.00           H  
HETATM  121  H58 UNL     1       8.638   0.870   2.687  1.00  0.00           H  
HETATM  122  H59 UNL     1       8.369   2.587   2.351  1.00  0.00           H  
HETATM  123  H60 UNL     1       6.982   1.516   2.882  1.00  0.00           H  
HETATM  124  H61 UNL     1       9.267   2.320  -0.005  1.00  0.00           H  
HETATM  125  H62 UNL     1       7.655   3.163  -0.056  1.00  0.00           H  
HETATM  126  H63 UNL     1       8.323   2.673  -2.234  1.00  0.00           H  
HETATM  127  H64 UNL     1       6.887   1.629  -1.840  1.00  0.00           H  
HETATM  128  H65 UNL     1       8.676  -0.349  -1.635  1.00  0.00           H  
HETATM  129  H66 UNL     1      10.423   1.969  -4.683  1.00  0.00           H  
HETATM  130  H67 UNL     1       8.758   2.352  -4.201  1.00  0.00           H  
HETATM  131  H68 UNL     1      10.150   2.793  -3.113  1.00  0.00           H  
HETATM  132  H69 UNL     1      10.050  -0.701  -4.701  1.00  0.00           H  
HETATM  133  H70 UNL     1      10.097  -1.334  -2.978  1.00  0.00           H  
HETATM  134  H71 UNL     1      12.383  -1.022  -4.059  1.00  0.00           H  
HETATM  135  H72 UNL     1      12.069   0.708  -4.214  1.00  0.00           H  
HETATM  136  H73 UNL     1      11.893   0.863  -1.613  1.00  0.00           H  
HETATM  137  H74 UNL     1      12.945  -2.536  -2.825  1.00  0.00           H  
HETATM  138  H75 UNL     1      14.252  -1.441  -3.419  1.00  0.00           H  
HETATM  139  H76 UNL     1      14.467  -2.463  -1.914  1.00  0.00           H  
HETATM  140  H77 UNL     1      13.274   0.342   0.185  1.00  0.00           H  
HETATM  141  H78 UNL     1      13.541  -1.446   0.324  1.00  0.00           H  
HETATM  142  H79 UNL     1      15.741  -1.103  -0.976  1.00  0.00           H  
HETATM  143  H80 UNL     1      15.388   0.624  -1.017  1.00  0.00           H  
HETATM  144  H81 UNL     1      15.410   0.674   1.590  1.00  0.00           H  
HETATM  145  H82 UNL     1      17.799  -1.699  -0.339  1.00  0.00           H  
HETATM  146  H83 UNL     1      16.368  -2.665   0.140  1.00  0.00           H  
HETATM  147  H84 UNL     1      17.876  -2.727   1.132  1.00  0.00           H  
HETATM  148  H85 UNL     1      16.744   0.020   3.312  1.00  0.00           H  
HETATM  149  H86 UNL     1      18.342  -0.569   2.723  1.00  0.00           H  
HETATM  150  H87 UNL     1      17.117  -1.771   3.307  1.00  0.00           H  
HETATM  151  H88 UNL     1     -11.846  -1.491  -2.952  1.00  0.00           H  
HETATM  152  H89 UNL     1     -13.199  -2.397  -2.088  1.00  0.00           H  
HETATM  153  H90 UNL     1     -11.751  -1.935  -1.168  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3
CONECT    3    4    4   62
CONECT    4    5    7
CONECT    5    6
CONECT    6   67   68   69
CONECT    7    8    8    9
CONECT    9   10   60   60
CONECT   10   11   70   71
CONECT   11   12   12   72
CONECT   12   13   14
CONECT   13   73   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   17   80
CONECT   17   18   19
CONECT   18   81   82   83
CONECT   19   20   84   85
CONECT   20   21   86   87
CONECT   21   22   22   88
CONECT   22   23   24
CONECT   23   89   90   91
CONECT   24   25   92   93
CONECT   25   26   94   95
CONECT   26   27   27   96
CONECT   27   28   29
CONECT   28   97   98   99
CONECT   29   30  100  101
CONECT   30   31  102  103
CONECT   31   32   32  104
CONECT   32   33   34
CONECT   33  105  106  107
CONECT   34   35  108  109
CONECT   35   36  110  111
CONECT   36   37   37  112
CONECT   37   38   39
CONECT   38  113  114  115
CONECT   39   40  116  117
CONECT   40   41  118  119
CONECT   41   42   42  120
CONECT   42   43   44
CONECT   43  121  122  123
CONECT   44   45  124  125
CONECT   45   46  126  127
CONECT   46   47   47  128
CONECT   47   48   49
CONECT   48  129  130  131
CONECT   49   50  132  133
CONECT   50   51  134  135
CONECT   51   52   52  136
CONECT   52   53   54
CONECT   53  137  138  139
CONECT   54   55  140  141
CONECT   55   56  142  143
CONECT   56   57   57  144
CONECT   57   58   59
CONECT   58  145  146  147
CONECT   59  148  149  150
CONECT   60   61   62
CONECT   61  151  152  153
CONECT   62   63   63
END
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SMILES for HMDB0001072 (Coenzyme Q10)

COC1=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
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INCHI for HMDB0001072 (Coenzyme Q10)

InChI=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+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
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-[(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
AdelirChEBI
all-trans-UbiquinoneChEBI
CoQChEBI
CoQ10ChEBI
QChEBI
Q 199ChEBI
Q10ChEBI
UbidecarenoneChEBI
UbiquinoneChEBI
Ubiquinone 10ChEBI
Ubiquinone 50ChEBI
UBIQUINONE-10ChEBI
CoQ 10HMDB
2,3-Dimethoxy-5-methyl-6-decaprenylbenzoquinoneHMDB
Bio-quinone Q10HMDB
Ubiquinone Q10HMDB
Q-TerHMDB
CO-Enzyme Q10HMDB
(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
(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
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
4-Ethyl-5-fluoropyrimidineHMDB
Aqua Q 10l10HMDB
Aqua Q10HMDB
Bio-quinonHMDB
EnsorbHMDB
Kaneka Q10HMDB
KudesanHMDB
Li-Q-sorbHMDB
Liquid-QHMDB
NeuquinonHMDB
NeuquinoneHMDB
PureSorb Q 40HMDB
Q 10AAHMDB
Q-GelHMDB
Q-Gel 100HMDB
UnbiquinoneHMDB
Unispheres Q 10HMDB
Coenzyme Q10KEGG
Chemical FormulaC59H90O4
Average Molecular Weight863.3435
Monoisotopic Molecular Weight862.683911368
IUPAC Name2-[(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-methylcyclohexa-2,5-diene-1,4-dione
Traditional Namecoenzyme-Q10
CAS Registry Number303-98-0
SMILES
COC1=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
InChI Identifier
InChI=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-UPTCCGCDSA-N
Chemical Taxonomy
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 Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Polarizability112.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+300.63532859911
AllCCS[M-H]-240.56432859911
DeepCCS[M+H]+313.35530932474
DeepCCS[M-H]-311.30830932474
DeepCCS[M-2H]-345.0130932474
DeepCCS[M+Na]+319.31630932474
AllCCS[M+H]+300.632859911
AllCCS[M+H-H2O]+300.232859911
AllCCS[M+NH4]+301.032859911
AllCCS[M+Na]+301.132859911
AllCCS[M-H]-240.632859911
AllCCS[M+Na-2H]-243.532859911
AllCCS[M+HCOO]-246.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Coenzyme Q10COC1=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=O6686.2Standard polar33892256
Coenzyme Q10COC1=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=O5228.2Standard non polar33892256
Coenzyme Q10COC1=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=O5712.0Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coenzyme Q10 10V, Positive-QTOFsplash10-03dj-0211112090-13e67655f61e48a95d912015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coenzyme Q10 20V, Positive-QTOFsplash10-00kb-0859598220-67d1d2437197bf4977c92015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coenzyme Q10 40V, Positive-QTOFsplash10-014j-1132229710-87eed3c798b1c43399ec2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coenzyme Q10 10V, Negative-QTOFsplash10-03di-0000000090-68b5c91d1736a60337782015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coenzyme Q10 20V, Negative-QTOFsplash10-08fs-0100000390-3f2c6d6cc684a14c65862015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coenzyme Q10 40V, Negative-QTOFsplash10-000b-8100000890-af49da707a25798624ae2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coenzyme Q10 10V, Negative-QTOFsplash10-03di-0000000090-a6d03131917f48e133bd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coenzyme Q10 20V, Negative-QTOFsplash10-0401-0610000090-dc4b3b3f945aad4d42572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coenzyme Q10 40V, Negative-QTOFsplash10-0159-0390020220-89b5a282573b01b279b52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coenzyme Q10 10V, Positive-QTOFsplash10-0lxt-4604144690-1c8a7d6e65a6bdea91f22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coenzyme Q10 20V, Positive-QTOFsplash10-0002-2904643200-44e3daf814c9cf3545a52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coenzyme Q10 40V, Positive-QTOFsplash10-0059-9513721000-094a787c7f6611385e572021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane (predicted from logP)
  • Mitochondria
Biospecimen Locations
  • Blood
  • Feces
Tissue Locations
  • Brain
  • Kidney
  • Leukocyte
  • Liver
  • Skeletal Muscle
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified1.17 +/- 0.12 uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified0.65 +/- 0.18 uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified0.85 (0.46-1.33) uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified0.040 +/- 0.014 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified0.056 +/- 0.023 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified4.31 +/- 0.42 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Not Specified
Premature neonates		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB09270
Phenol Explorer Compound IDNot Available
FooDB IDFDB013228
KNApSAcK IDC00002866
Chemspider IDNot Available
KEGG Compound IDC11378
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCoenzyme_Q10
METLIN IDNot Available
PubChem Compound5281915
PDB IDNot Available
ChEBI ID46245
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceSeo, Myung-Ji; Im, Eun-Mi; Hur, Jin-Haeng; Nam, Jung-Yeon; Hyun, Chang-Gu; Pyun, Yu-Ryang; Kim, Soon-Ok. Production of coenzyme Q10 by recombinant E. coli harboring the decaprenyl diphosphate synthase gene from Sinorhizobium meliloti. Journal of Microbiology and Biotechnology (2006), 16(6), 933-938.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Siciliano G, Mancuso M, Tedeschi D, Manca ML, Renna MR, Lombardi V, Rocchi A, Martelli F, Murri L: Coenzyme Q10, exercise lactate and CTG trinucleotide expansion in myotonic dystrophy. Brain Res Bull. 2001 Oct-Nov 1;56(3-4):405-10. [PubMed:11719279 ]
  2. Appelkvist EL, Edlund C, Low P, Schedin S, Kalen A, Dallner G: Effects of inhibitors of hydroxymethylglutaryl coenzyme A reductase on coenzyme Q and dolichol biosynthesis. Clin Investig. 1993;71(8 Suppl):S97-102. [PubMed:8241713 ]
  3. Lalani SR, Vladutiu GD, Plunkett K, Lotze TE, Adesina AM, Scaglia F: Isolated mitochondrial myopathy associated with muscle coenzyme Q10 deficiency. Arch Neurol. 2005 Feb;62(2):317-20. [PubMed:15710863 ]
  4. Mosca L, Marcellini S, Perluigi M, Mastroiacovo P, Moretti S, Famularo G, Peluso I, Santini G, De Simone C: Modulation of apoptosis and improved redox metabolism with the use of a new antioxidant formula. Biochem Pharmacol. 2002 Apr 1;63(7):1305-14. [PubMed:11960607 ]
  5. Zierz S, von Wersebe O, Bleistein J, Jerusalem F: Exogenous coenzyme Q (coq) fails to increase coq in skeletal muscle of two patients with mitochondrial myopathies. J Neurol Sci. 1990 Mar;95(3):283-90. [PubMed:2358821 ]
  6. Sekine K, Ota N, Nishii M, Uetake T, Shimadzu M: Estimation of plasma and saliva levels of coenzyme Q10 and influence of oral supplementation. Biofactors. 2005;25(1-4):205-11. [PubMed:16873948 ]
  7. Zhou S, Zhang Y, Davie A, Marshall-Gradisnik S, Hu H, Wang J, Brushett D: Muscle and plasma coenzyme Q10 concentration, aerobic power and exercise economy of healthy men in response to four weeks of supplementation. J Sports Med Phys Fitness. 2005 Sep;45(3):337-46. [PubMed:16230985 ]
  8. Folkers K, Hanioka T, Xia LJ, McRee JT Jr, Langsjoen P: Coenzyme Q10 increases T4/T8 ratios of lymphocytes in ordinary subjects and relevance to patients having the AIDS related complex. Biochem Biophys Res Commun. 1991 Apr 30;176(2):786-91. [PubMed:1673841 ]
  9. Mancini A, De Marinis L, Oradei A, Hallgass ME, Conte G, Pozza D, Littarru GP: Coenzyme Q10 concentrations in normal and pathological human seminal fluid. J Androl. 1994 Nov-Dec;15(6):591-4. [PubMed:7721661 ]
  10. Hanisch F, Zierz S: Only transient increase of serum CoQ subset 10 during long-term CoQ10 therapy in mitochondrial ophthalmoplegia. Eur J Med Res. 2003 Nov 12;8(11):485-91. [PubMed:14644702 ]
  11. Ogasahara S, Engel AG, Frens D, Mack D: Muscle coenzyme Q deficiency in familial mitochondrial encephalomyopathy. Proc Natl Acad Sci U S A. 1989 Apr;86(7):2379-82. [PubMed:2928337 ]
  12. Ye CQ, Folkers K, Tamagawa H, Pfeiffer C: A modified determination of coenzyme Q10 in human blood and CoQ10 blood levels in diverse patients with allergies. Biofactors. 1988 Dec;1(4):303-6. [PubMed:3255359 ]
  13. Singh RB, Niaz MA, Rastogi SS, Shukla PK, Thakur AS: Effect of hydrosoluble coenzyme Q10 on blood pressures and insulin resistance in hypertensive patients with coronary artery disease. J Hum Hypertens. 1999 Mar;13(3):203-8. [PubMed:10204818 ]
  14. Van Maldergem L, Trijbels F, DiMauro S, Sindelar PJ, Musumeci O, Janssen A, Delberghe X, Martin JJ, Gillerot Y: Coenzyme Q-responsive Leigh's encephalopathy in two sisters. Ann Neurol. 2002 Dec;52(6):750-4. [PubMed:12447928 ]
  15. Tomasetti M, Alleva R, Solenghi MD, Littarru GP: Distribution of antioxidants among blood components and lipoproteins: significance of lipids/CoQ10 ratio as a possible marker of increased risk for atherosclerosis. Biofactors. 1999;9(2-4):231-40. [PubMed:10416035 ]
  16. Ogasahara S, Yorifuji S, Nishikawa Y, Takahashi M, Wada K, Hazama T, Nakamura Y, Hashimoto S, Kono N, Tarui S: Improvement of abnormal pyruvate metabolism and cardiac conduction defect with coenzyme Q10 in Kearns-Sayre syndrome. Neurology. 1985 Mar;35(3):372-7. [PubMed:3974895 ]
  17. Mancini A, Conte B, De Marinis L, Hallgass ME, Pozza D, Oradei A, Littarru GP: Coenzyme Q10 levels in human seminal fluid: diagnostic and clinical implications. Mol Aspects Med. 1994;15 Suppl:s249-55. [PubMed:7752837 ]
  18. Zierz S, Jahns G, Jerusalem F: Coenzyme Q in serum and muscle of 5 patients with Kearns-Sayre syndrome and 12 patients with ophthalmoplegia plus. J Neurol. 1989 Feb;236(2):97-101. [PubMed:2709060 ]
  19. Miyake Y, Shouzu A, Nishikawa M, Yonemoto T, Shimizu H, Omoto S, Hayakawa T, Inada M: Effect of treatment with 3-hydroxy-3-methylglutaryl coenzyme A reductase inhibitors on serum coenzyme Q10 in diabetic patients. Arzneimittelforschung. 1999 Apr;49(4):324-9. [PubMed:10337451 ]
  20. De Luca C, Filosa A, Grandinetti M, Maggio F, Lamba M, Passi S: Blood antioxidant status and urinary levels of catecholamine metabolites in beta-thalassemia. Free Radic Res. 1999 Jun;30(6):453-62. [PubMed:10400457 ]
  21. Siemieniuk E, Skrzydlewska E: [Coenzyme Q10: its biosynthesis and biological significance in animal organisms and in humans]. Postepy Hig Med Dosw (Online). 2005;59:150-9. [PubMed:15928598 ]
  22. Littarru GP, Tiano L: Bioenergetic and antioxidant properties of coenzyme Q10: recent developments. Mol Biotechnol. 2007 Sep;37(1):31-7. [PubMed:17914161 ]

Only showing the first 10 proteins. There are 17 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. NADH-ubiquinone oxidoreductase chain 1
General function:
Involved in oxidation reduction
Specific function:
Core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I) that is believed to belong to the minimal assembly required for catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone (By similarity).
Gene Name:
MT-ND1
Uniprot ID:
P03886
Molecular weight:
35660.055
Reactions
NADH + Coenzyme Q10 → NAD + QH(2)details
Enzyme Details
2. NADH dehydrogenase [ubiquinone] iron-sulfur protein 2, mitochondrial
General function:
Involved in oxidoreductase activity, acting on NADH or NADPH
Specific function:
Core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I) that is believed to belong to the minimal assembly required for catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone (By similarity).
Gene Name:
NDUFS2
Uniprot ID:
O75306
Molecular weight:
51851.59
Reactions
NADH + Coenzyme Q10 → NAD + QH(2)details
Enzyme Details
3. NADH-ubiquinone oxidoreductase chain 4L
General function:
Involved in oxidoreductase activity, acting on NADH or NADPH
Specific function:
Core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I) that is believed to belong to the minimal assembly required for catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone (By similarity).
Gene Name:
MT-ND4L
Uniprot ID:
P03901
Molecular weight:
10741.005
Reactions
NADH + Coenzyme Q10 → NAD + QH(2)details
Enzyme Details
4. NADH-ubiquinone oxidoreductase chain 5
General function:
Involved in NADH dehydrogenase (ubiquinone) activity
Specific function:
Core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I) that is believed to belong to the minimal assembly required for catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone (By similarity).
Gene Name:
MT-ND5
Uniprot ID:
P03915
Molecular weight:
67025.67
Reactions
NADH + Coenzyme Q10 → NAD + QH(2)details
Enzyme Details
5. NADH dehydrogenase [ubiquinone] iron-sulfur protein 3, mitochondrial
General function:
Involved in oxidoreductase activity, acting on NADH or NADPH
Specific function:
Core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I) that is believed to belong to the minimal assembly required for catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone (By similarity).
Gene Name:
NDUFS3
Uniprot ID:
O75489
Molecular weight:
30241.245
Reactions
NADH + Coenzyme Q10 → NAD + QH(2)details
Enzyme Details
6. NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I) that is believed to belong to the minimal assembly required for catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone (By similarity).
Gene Name:
NDUFV2
Uniprot ID:
P19404
Molecular weight:
27391.36
Reactions
NADH + Coenzyme Q10 → NAD + QH(2)details
Enzyme Details
7. Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial
General function:
Involved in electron carrier activity
Specific function:
Flavoprotein (FP) subunit of succinate dehydrogenase (SDH) that is involved in complex II of the mitochondrial electron transport chain and is responsible for transferring electrons from succinate to ubiquinone (coenzyme Q). Can act as a tumor suppressor.
Gene Name:
SDHA
Uniprot ID:
P31040
Molecular weight:
72690.975
Reactions
Succinic acid + Coenzyme Q10 → Fumaric acid + QH(2)details
Enzyme Details
8. NADH dehydrogenase [ubiquinone] iron-sulfur protein 8, mitochondrial
General function:
Involved in electron carrier activity
Specific function:
Core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I) that is believed to belong to the minimal assembly required for catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone (By similarity). May donate electrons to ubiquinone.
Gene Name:
NDUFS8
Uniprot ID:
O00217
Molecular weight:
23704.795
Reactions
NADH + Coenzyme Q10 → NAD + QH(2)details
Enzyme Details
9. NADH-ubiquinone oxidoreductase chain 2
General function:
Involved in NADH dehydrogenase (ubiquinone) activity
Specific function:
Core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I) that is believed to belong to the minimal assembly required for catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone (By similarity).
Gene Name:
MT-ND2
Uniprot ID:
P03891
Molecular weight:
38960.47
Reactions
NADH + Coenzyme Q10 → NAD + QH(2)details
Enzyme Details
10. NADH-ubiquinone oxidoreductase 75 kDa subunit, mitochondrial
General function:
Involved in electron carrier activity
Specific function:
Core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I) that is believed to belong to the minimal assembly required for catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone (By similarity). This is the largest subunit of complex I and it is a component of the iron-sulfur (IP) fragment of the enzyme. It may form part of the active site crevice where NADH is oxidized.
Gene Name:
NDUFS1
Uniprot ID:
P28331
Molecular weight:
67523.595
Reactions
NADH + Coenzyme Q10 → NAD + QH(2)details

Only showing the first 10 proteins. There are 17 proteins in total.

Show all enzymes and transporters