MiMeDB: Showing metabocard for Ubiquinone-10 (MMDBc0032879)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 22:55:52 UTC

Update Date

2024-09-27 20:26:05 UTC

Metabolite ID

MMDBc0032879

Metabolite Identification

Common Name

Ubiquinone-10

Description

Ubiquinone-10 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-10 has 10 isoprene units. Normally in Pseudomonas aeruginosa

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309042000172D          

 63 63  0  0  0  0            999 V2000
 9987.894610001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.609210000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.323710001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.038510000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.753110001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.467610000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 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
 9993.611610001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.326110000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.040710001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.755310000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.470010001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.186710000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.901210001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.615810000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.330410001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.045610000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.758910001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.474310000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.189710001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.903010000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.618410001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.333810000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.047110001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.762510000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.475910001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.191210000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.906610001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.622010000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.337410001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.050810000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.766210001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.481510000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.194910001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.910310000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.625710001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.339010000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.054410001.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.767710000.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.054410001.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.194910001.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.337410001.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.475910001.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.618410001.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.758910001.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.901210001.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.040710001.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.182210001.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.323710001.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.8946 9999.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4652 9998.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.7486 9998.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.465210001.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.036110001.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.0361 9999.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1822 9999.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.465310001.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.750810000.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.7508 9999.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4653 9999.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1798 9999.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.179810000.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 50  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 48  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 43  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 42  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 52 53  1  0  0  0  0
 56 57  1  0  0  0  0
 58 59  1  0  0  0  0
 58 63  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
  1 63  1  0  0  0  0
 62 51  2  0  0  0  0
 61 52  1  0  0  0  0
 60 56  1  0  0  0  0
 59 55  2  0  0  0  0
 58 54  1  0  0  0  0
M  END

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
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M  END


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M  END
> <DATABASE_ID>
MMDBc0032879

> <DATABASE_NAME>
MIME

> <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

$$$$

HMDB0001072
     RDKit          3D
Coenzyme Q10
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M  END

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
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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

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

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
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
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 55 56  1  0
 56 57  2  3
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 57 59  1  0
  9 60  2  0
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  1 64  1  0
  1 65  1  0
  1 66  1  0
  6 67  1  0
  6 68  1  0
  6 69  1  0
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 35110  1  0
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 55142  1  0
 55143  1  0
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 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

Synonyms

Value	Source
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-benzoquinone	ChEBI
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-benzoquinone	ChEBI
Adelir	ChEBI
all-trans-Ubiquinone	ChEBI
CoQ	ChEBI
CoQ10	ChEBI
Q	ChEBI
Q 199	ChEBI
Q10	ChEBI
Ubidecarenone	ChEBI
Ubiquinone	ChEBI
Ubiquinone 10	ChEBI
Ubiquinone 50	ChEBI
UBIQUINONE-10	ChEBI
CoQ 10	HMDB
2,3-Dimethoxy-5-methyl-6-decaprenylbenzoquinone	HMDB
Bio-quinone Q10	HMDB
Ubiquinone Q10	HMDB
Q-Ter	HMDB
CO-Enzyme Q10	HMDB
(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-dione	HMDB
(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-dione	HMDB
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-benzoquinone	HMDB
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-dione	HMDB
4-Ethyl-5-fluoropyrimidine	HMDB
Aqua Q 10l10	HMDB
Aqua Q10	HMDB
Bio-quinon	HMDB
Ensorb	HMDB
Kaneka Q10	HMDB
Kudesan	HMDB
Li-Q-sorb	HMDB
Liquid-Q	HMDB
Neuquinon	HMDB
Neuquinone	HMDB
PureSorb Q 40	HMDB
Q 10AA	HMDB
Q-Gel	HMDB
Q-Gel 100	HMDB
Unbiquinone	HMDB
Unispheres Q 10	HMDB
Coenzyme Q10	KEGG

Molecular Formula

C₅₉H₉₀O₄

Average Mass

863.3435

Monoisotopic Mass

862.683911368

IUPAC Name

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

Traditional Name

coenzyme-Q10

CAS Registry Number

303-98-0

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 Key

ACTIUHUUMQJHFO-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).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Ubiquinones

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 Framework

Aliphatic homomonocyclic compounds

External Descriptors

ubiquinones (CHEBI:46245 )
ubiquinones (C11378 )
Coenzymes (C11378 )
Ubiquinones (LMPR02010001 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00019 g/L	ALOGPS
logP	9.94	ALOGPS
logP	17.16	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	286.61 m³·mol⁻¹	ChemAxon
Polarizability	112.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-0211112090-13e67655f61e48a95d91	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0859598220-67d1d2437197bf4977c9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-1132229710-87eed3c798b1c43399ec	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000000090-68b5c91d1736a6033778	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fs-0100000390-3f2c6d6cc684a14c6586	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000b-8100000890-af49da707a25798624ae	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000000090-a6d03131917f48e133bd	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0401-0610000090-dc4b3b3f945aad4d4257	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0159-0390020220-89b5a282573b01b279b5	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0lxt-4604144690-1c8a7d6e65a6bdea91f2	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-2904643200-44e3daf814c9cf3545a5	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0059-9513721000-094a787c7f6611385e57	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria

Biospecimen Locations

Blood
Brain
Kidney
Leukocyte
Liver
Skeletal Muscle

Tissue Locations

Brain
Kidney
Leukocyte
Liver
Skeletal Muscle

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191788	NADH-ubiquinone oxidoreductase chain 1	Unknown	P03886	Homo sapiens
MMDBp0191791	NADH dehydrogenase [ubiquinone] iron-sulfur protein 2, mitochondrial	Unknown	O75306	Homo sapiens
MMDBp0191803	NADH-ubiquinone oxidoreductase chain 4L	Unknown	P03901	Homo sapiens
MMDBp0191810	NADH-ubiquinone oxidoreductase chain 5	Unknown	P03915	Homo sapiens
MMDBp0191811	NADH dehydrogenase [ubiquinone] iron-sulfur protein 3, mitochondrial	Unknown	O75489	Homo sapiens
MMDBp0191813	NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial	Unknown	P19404	Homo sapiens
MMDBp0191821	Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Unknown	P31040	Homo sapiens
MMDBp0191823	NADH dehydrogenase [ubiquinone] iron-sulfur protein 8, mitochondrial	Unknown	O00217	Homo sapiens
MMDBp0191825	NADH-ubiquinone oxidoreductase chain 2	Unknown	P03891	Homo sapiens
MMDBp0191833	NADH-ubiquinone oxidoreductase 75 kDa subunit, mitochondrial	Unknown	P28331	Homo sapiens
MMDBp0191847	Electron transfer flavoprotein-ubiquinone oxidoreductase, mitochondrial	Unknown	Q16134	Homo sapiens
MMDBp0191849	NADH-ubiquinone oxidoreductase chain 4	Unknown	P03905	Homo sapiens
MMDBp0191851	NADH dehydrogenase [ubiquinone] iron-sulfur protein 7, mitochondrial	Unknown	O75251	Homo sapiens
MMDBp0191853	NADH-ubiquinone oxidoreductase chain 3	Unknown	P03897	Homo sapiens
MMDBp0191857	NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial	Unknown	P49821	Homo sapiens
MMDBp0191860	NADH-ubiquinone oxidoreductase chain 6	Unknown	P03923	Homo sapiens
MMDBp0191864	Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial	Unknown	P21912	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank
Immunometabolism Pathway (Bacterial Activation)
Immunometabolism Pathway (Viral Activation)
Viral Sepsis

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human sputum; Human subgingival plaque; Human feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Fruit	Piper nigrum	FooDB	31437929
Plant	Leaves	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant	Leaves	Brassica oleracea var. capitata	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Blood	Detected and Quantified	0.040	0.014			uM	Adult (>18 years old)	Male	Normal	HMDB	16583456
Human Blood	Detected and Quantified	0.056	0.023			uM	Adult (>18 years old)	Male	Normal	HMDB	16583456
Human Blood	Detected and Quantified	4.31	0.42			uM	Adult (>18 years old)	Both	Normal	HMDB	20671299
Human Blood	Detected and Quantified	0.65	0.18			uM	Adult (>18 years old)	Female	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Blood	Detected and Quantified	0.85		0.46	1.33	uM	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Blood	Detected and Quantified	1.17	0.12			uM	Adult (>18 years old)	Male	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Brain	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Kidney	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Leukocyte	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Liver	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Skeletal muscle	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0001072

DrugBank ID

DB09270

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013228

KNApSAcK ID

C00002866

Chemspider ID

Not Available

KEGG Compound ID

C11378

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Coenzyme_Q10

METLIN ID

Not Available

PubChem Compound

5281915

PDB ID

Not Available

ChEBI ID

46245

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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. doi: 10.1016/s0006-291x(05)80254-2. [PubMed:1673841 ]
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. doi: 10.1016/0022-510x(90)90075-x. [PubMed:2358821 ]
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. doi: 10.1007/BF00314404. [PubMed:2709060 ]
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. doi: 10.1073/pnas.86.7.2379. [PubMed:2928337 ]
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 ]
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. doi: 10.1212/wnl.35.3.372. [PubMed:3974895 ]
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 ]
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. doi: 10.1016/0098-2997(94)90035-3. [PubMed:7752837 ]
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Showing metabocard for Ubiquinone-10 (MMDBc0032879)

MOL for #<Metabolite:0x00007f46ee91cc38>

3D MOL for #<Metabolite:0x00007f46ee91cc38>

3D SDF for #<Metabolite:0x00007f46ee91cc38>

3D-SDF for #<Metabolite:0x00007f46ee91cc38>

PDB for #<Metabolite:0x00007f46ee91cc38>

3D PDB for #<Metabolite:0x00007f46ee91cc38>

SMILES for #<Metabolite:0x00007f46ee91cc38>

INCHI for #<Metabolite:0x00007f46ee91cc38>

Structure for #<Metabolite:0x00007f46ee91cc38>

3D Structure for #<Metabolite:0x00007f46ee91cc38>