Hmdb loader

Showing metabocard for Ubiquinol 8 (HMDB0001060)

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enzymes (15) Show 15 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 IDHMDB0001060
Secondary Accession Numbers
  • HMDB01060
Metabolite Identification
Common NameUbiquinol 8
DescriptionUbiquinol 8 is a ubiquinol in which the polyprenyl substituent is octaprenyl. Ubiquinol-8 is the reduced form of ubiquinone-8. Ubiquinone (also known as coenzyme Q) is an isoprenoid quinone that functions as an electron carrier in membranes. In eukaryotes, ubiquinone is found mostly within the inner mitochondrial membrane where it functions in respiratory electron transport, transferring two electrons from either complex I (NADH dehydrogenase) or complex II (succinate-ubiquinone reductase) to complex III (bc1 complex). The quinone nucleus of ubiquinone is derived directly from 4-hydroxybenzoate, while the isoprenoid subunits of the polyisoprenoid tail are synthesized via the methylerythritol phosphate pathway, which feeds isoprene units into the polyprenyl biosynthesis pathways. The number of isoprenoid subunits in the ubiquinone side chain varies in different species. For example, Saccharomyces cerevisiae has 6 such subunits, Escherichia coli K-12 has 8, rat and mouse have 9, and Homo sapiens has 10. Ubiquinol-8 is effective as an anti-oxidant. By donating one of its hydrogen atoms to become the free-radical semiquinone (.Q-), it can neutralize a lipid peroxyl radical. The free-radical semiquinone is then restored to a non-free-radical state by the respiratory chain Q cycle. Ubiquinol or the free-radical semiquinone can also regenerate the Vitamin E tocopheroxyl radical by electron donation (http://www.benbest.com/nutrceut/CoEnzymeQ.html).
Structure
Data?1582752174
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001060 (Ubiquinol 8)

                  
  Mrv1652304031818222D          

 53 53  0  0  0  0            999 V2000
 9964.0772 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9964.7923 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.5072 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.2220 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.9372 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9967.6522 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.3669 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.0820 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.7970 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.5140 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.2290 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.9439 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.6587 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.3743 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.0879 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.8036 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.5193 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9976.2332 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9976.9488 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.6646 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.3782 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.0939 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.8077 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.5233 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.2391 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.9548 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.6705 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.3841 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.0999 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8157 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.5293 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.2452 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.5293 9974.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.6705 9974.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.8077 9974.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9976.9488 9974.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.0879 9974.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.2290 9974.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.3669 9974.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.5072 9974.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9962.6494 9974.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9961.2175 9974.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9960.4985 9973.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9964.0772 9972.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9962.6494 9971.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9961.2175 9972.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9960.3631 9972.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9963.3620 9973.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9962.6481 9974.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9961.9341 9973.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9961.9340 9972.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9962.6480 9972.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9963.3620 9972.9171    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 40  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 39  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
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 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
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 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 42 43  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 48  1  0  0  0  0
 53 44  1  0  0  0  0
 52 45  1  0  0  0  0
 51 46  1  0  0  0  0
 50 42  1  0  0  0  0
 49 41  1  0  0  0  0
  1 48  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001060 (Ubiquinol 8)

HMDB0001060
     RDKit          3D
Ubiquinol 8
129129  0  0  0  0  0  0  0  0999 V2000
  -17.0027    0.6654   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8380    0.9613    0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5627    0.5767   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0870   -0.6370    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9483   -1.3587    1.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8023   -1.0791    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3129   -2.3542    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9747   -0.3220   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5696   -0.6993   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6448   -0.4100    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8217   -1.3121    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7891   -2.6937   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8358   -1.0934    1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7309    0.2814    2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1968    1.2248    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939    1.9567    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215    1.8128    2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112    2.8889    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    2.5134   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134    1.1445   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063    0.1728   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    0.4423    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -1.1824   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -1.6322   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266   -1.7216   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -0.9875   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -0.0405   -1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -1.0854    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -1.4869   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -1.5754    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840   -0.7502   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    0.1983   -1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -0.7295    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948   -1.0373   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3384   -1.0329    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2983   -0.1955   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9431    0.7556   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6604   -0.1415    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6107   -0.4186   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0363   -0.3912   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8346    0.4724   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4078    1.4595   -1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2890    0.5290   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5594   -0.4738    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9091   -0.5290    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9157    0.2448    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0327    1.4370    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1962   -0.1646    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4284    0.8837   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6274    1.6532   -2.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7074    1.3075   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1603    2.5261   -1.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8017    2.5495   -2.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8771   -0.0024   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7831    0.1840    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4562    1.6488   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8059   -2.2243    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9063   -3.0142   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0334   -2.9158    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4394   -2.1756    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2544   -0.1311   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5338   -1.7693   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6746    0.5771    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6124   -3.3247    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7447   -2.6218   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8343   -3.2238    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1296   -1.8286    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8671   -1.4867    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0068    0.2526    3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6726    0.6593    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6514    1.3440    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5379    2.4729    2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    0.7736    2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0959    2.0860    3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595    2.8471   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5680    3.9431    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    2.6046    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586    3.2474   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266    0.9074   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -0.4914    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    1.1220    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    0.9411    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -1.1913   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -1.8991    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144   -2.6861   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113   -1.0777   -2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -2.4182    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    0.5447   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    0.6807   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -0.6042   -2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -1.9291    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -0.1900    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -2.5448   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -0.9219   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   -2.2510    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    0.8514   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -0.3752   -2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133    0.7957   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    0.2179    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268   -1.5435    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8286   -2.0931   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9262   -0.3906   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682   -1.7274    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059    1.3150   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244    1.5367   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8331    0.2453   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7825   -1.0219    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8657    0.8102    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3310   -1.4237   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4180    0.2933   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3459   -1.0955    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3066    1.9705   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9396    0.9574   -2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7535    2.2047   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4933    1.5453   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8773    0.3366   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8026   -0.2878    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2938   -1.5218    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0474   -1.4281    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7329    1.4140   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5256    2.3288    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1371    1.7412    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7573    0.7327    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7311   -0.8514    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9240   -0.7079    2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8681    2.5187   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8985    2.4273   -2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6155    3.5108   -3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4742    1.6791   -3.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 50126  1  0
 53127  1  0
 53128  1  0
 53129  1  0
M  END
Download

3D SDF for HMDB0001060 (Ubiquinol 8)

                  
  Mrv1652304031818222D          

 53 53  0  0  0  0            999 V2000
 9964.0772 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9964.7923 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.5072 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.2220 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.9372 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9967.6522 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.3669 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.0820 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.7970 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.5140 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.2290 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.9439 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.6587 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.3743 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.0879 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.8036 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.5193 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9976.2332 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9976.9488 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.6646 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.3782 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.0939 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.8077 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.5233 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.2391 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.9548 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.6705 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.3841 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.0999 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8157 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.5293 9974.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.2452 9973.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.5293 9974.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.6705 9974.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.8077 9974.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9976.9488 9974.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.0879 9974.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.2290 9974.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.3669 9974.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.5072 9974.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9962.6494 9974.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9961.2175 9974.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9960.4985 9973.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9964.0772 9972.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9962.6494 9971.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9961.2175 9972.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9960.3631 9972.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9963.3620 9973.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9962.6481 9974.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9961.9341 9973.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9961.9340 9972.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9962.6480 9972.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9963.3620 9972.9171    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 40  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 39  1  0  0  0  0
  8  9  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 23 35  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 34  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 33  1  0  0  0  0
 42 43  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 48  1  0  0  0  0
 53 44  1  0  0  0  0
 52 45  1  0  0  0  0
 51 46  1  0  0  0  0
 50 42  1  0  0  0  0
 49 41  1  0  0  0  0
  1 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001060

> <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)CCC=C(C)C)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H76O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+

> <INCHI_KEY>
LOJUQFSPYHMHEO-SGHXUWJISA-N

> <FORMULA>
C49H76O4

> <MOLECULAR_WEIGHT>
729.1253

> <EXACT_MASS>
728.57436092

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
94.27937653403029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,4-diol

> <ALOGPS_LOGP>
9.35

> <JCHEM_LOGP>
14.910760955

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.153761006645082

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.266548299637904

> <JCHEM_PKA_STRONGEST_BASIC>
-4.664919089384427

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
238.84840000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ubiquinol-8

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001060 (Ubiquinol 8)

HMDB0001060
     RDKit          3D
Ubiquinol 8
129129  0  0  0  0  0  0  0  0999 V2000
  -17.0027    0.6654   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8380    0.9613    0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5627    0.5767   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0870   -0.6370    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9483   -1.3587    1.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8023   -1.0791    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3129   -2.3542    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9747   -0.3220   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5696   -0.6993   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6448   -0.4100    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8217   -1.3121    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7891   -2.6937   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8358   -1.0934    1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7309    0.2814    2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1968    1.2248    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939    1.9567    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215    1.8128    2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112    2.8889    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    2.5134   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134    1.1445   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063    0.1728   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    0.4423    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -1.1824   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -1.6322   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266   -1.7216   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -0.9875   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -0.0405   -1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -1.0854    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -1.4869   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -1.5754    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840   -0.7502   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    0.1983   -1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -0.7295    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948   -1.0373   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3384   -1.0329    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2983   -0.1955   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9431    0.7556   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6604   -0.1415    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6107   -0.4186   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0363   -0.3912   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8346    0.4724   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4078    1.4595   -1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2890    0.5290   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5594   -0.4738    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9091   -0.5290    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9157    0.2448    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0327    1.4370    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1962   -0.1646    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4284    0.8837   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6274    1.6532   -2.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7074    1.3075   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1603    2.5261   -1.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.7831    0.1840    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4562    1.6488   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8059   -2.2243    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9063   -3.0142   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0334   -2.9158    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4394   -2.1756    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2544   -0.1311   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5338   -1.7693   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6746    0.5771    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6124   -3.3247    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0504    0.7736    2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0959    2.0860    3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595    2.8471   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5680    3.9431    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8586    3.2474   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266    0.9074   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -0.4914    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    1.1220    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    0.9411    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -1.1913   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -1.8991    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144   -2.6861   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113   -1.0777   -2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -2.4182    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    0.5447   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    0.6807   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -0.6042   -2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -1.9291    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -0.1900    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -2.5448   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -0.9219   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   -2.2510    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    0.8514   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -0.3752   -2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133    0.7957   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    0.2179    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268   -1.5435    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8286   -2.0931   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9262   -0.3906   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682   -1.7274    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059    1.3150   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244    1.5367   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8331    0.2453   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7825   -1.0219    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8657    0.8102    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3310   -1.4237   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4180    0.2933   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3459   -1.0955    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3066    1.9705   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9396    0.9574   -2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7535    2.2047   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4933    1.5453   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8773    0.3366   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8026   -0.2878    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2938   -1.5218    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0474   -1.4281    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7329    1.4140   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5256    2.3288    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1371    1.7412    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7573    0.7327    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7311   -0.8514    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9240   -0.7079    2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.6155    3.5108   -3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4742    1.6791   -3.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0001060 (Ubiquinol 8)

HEADER    PROTEIN                                 03-APR-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-18         0                                  
HETATM    1  C   UNK     0    8599.6118618.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8600.9468617.654   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8602.2808618.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8603.6148617.654   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8604.9508618.420   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8606.2848617.654   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8607.6188618.420   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8608.9538617.654   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8610.2888618.420   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8611.6268617.654   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8612.9618618.420   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8614.2958617.654   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8615.6308618.420   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8616.9658617.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8618.2978618.420   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8619.6338617.654   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8620.9698618.420   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8622.3028617.654   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8623.6388618.420   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8624.9748617.654   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8626.3068618.420   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8627.6428617.654   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8628.9748618.420   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8630.3108617.654   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8631.6468618.420   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8632.9828617.654   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8634.3188618.420   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8635.6508617.654   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8636.9878618.420   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8638.3238617.654   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8639.6558618.420   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8640.9918617.654   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8639.6558619.964   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8634.3188619.964   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8628.9748619.964   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8623.6388619.964   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8618.2978619.964   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8612.9618619.964   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8607.6188619.964   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8602.2808619.964   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0    8596.9468619.964   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0    8594.2738618.420   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0    8592.9308617.650   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8599.6118615.338   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0    8596.9468613.798   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0    8594.2738615.338   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0    8592.6788616.261   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8598.2768617.651   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8596.9438618.421   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8595.6108617.651   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0    8595.6108616.112   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0    8596.9438615.343   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0    8598.2768616.112   0.000  0.00  0.00           C+0
CONECT    1    2   48                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   39                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   36                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   27                                                            
CONECT   35   23                                                            
CONECT   36   19                                                            
CONECT   37   15                                                            
CONECT   38   11                                                            
CONECT   39    7                                                            
CONECT   40    3                                                            
CONECT   41   49                                                            
CONECT   42   43   50                                                       
CONECT   43   42                                                            
CONECT   44   53                                                            
CONECT   45   52                                                            
CONECT   46   47   51                                                       
CONECT   47   46                                                            
CONECT   48   49   53    1                                                  
CONECT   49   48   50   41                                                  
CONECT   50   49   51   42                                                  
CONECT   51   50   52   46                                                  
CONECT   52   51   53   45                                                  
CONECT   53   52   48   44                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END
Download

3D PDB for HMDB0001060 (Ubiquinol 8)

COMPND    HMDB0001060
HETATM    1  C1  UNL     1     -17.003   0.665  -0.547  1.00  0.00           C  
HETATM    2  O1  UNL     1     -15.838   0.961   0.164  1.00  0.00           O  
HETATM    3  C2  UNL     1     -14.563   0.577  -0.139  1.00  0.00           C  
HETATM    4  C3  UNL     1     -14.087  -0.637   0.388  1.00  0.00           C  
HETATM    5  O2  UNL     1     -14.948  -1.359   1.179  1.00  0.00           O  
HETATM    6  C4  UNL     1     -12.802  -1.079   0.116  1.00  0.00           C  
HETATM    7  C5  UNL     1     -12.313  -2.354   0.656  1.00  0.00           C  
HETATM    8  C6  UNL     1     -11.975  -0.322  -0.682  1.00  0.00           C  
HETATM    9  C7  UNL     1     -10.570  -0.699  -1.023  1.00  0.00           C  
HETATM   10  C8  UNL     1      -9.645  -0.410   0.106  1.00  0.00           C  
HETATM   11  C9  UNL     1      -8.822  -1.312   0.562  1.00  0.00           C  
HETATM   12  C10 UNL     1      -8.789  -2.694  -0.054  1.00  0.00           C  
HETATM   13  C11 UNL     1      -7.836  -1.093   1.650  1.00  0.00           C  
HETATM   14  C12 UNL     1      -7.731   0.281   2.184  1.00  0.00           C  
HETATM   15  C13 UNL     1      -7.197   1.225   1.171  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.094   1.957   1.426  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.421   1.813   2.723  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.611   2.889   0.406  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.212   2.513  -0.020  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.213   1.144  -0.569  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.406   0.173  -0.171  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.413   0.442   0.901  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.525  -1.182  -0.801  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.302  -1.632  -1.519  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.127  -1.722  -0.647  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.032  -0.988  -0.822  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.060  -0.040  -1.982  1.00  0.00           C  
HETATM   28  C26 UNL     1       1.142  -1.085   0.049  1.00  0.00           C  
HETATM   29  C27 UNL     1       2.378  -1.487  -0.756  1.00  0.00           C  
HETATM   30  C28 UNL     1       3.576  -1.575   0.083  1.00  0.00           C  
HETATM   31  C29 UNL     1       4.584  -0.750  -0.206  1.00  0.00           C  
HETATM   32  C30 UNL     1       4.446   0.198  -1.339  1.00  0.00           C  
HETATM   33  C31 UNL     1       5.871  -0.729   0.558  1.00  0.00           C  
HETATM   34  C32 UNL     1       6.995  -1.037  -0.386  1.00  0.00           C  
HETATM   35  C33 UNL     1       8.338  -1.033   0.252  1.00  0.00           C  
HETATM   36  C34 UNL     1       9.298  -0.196  -0.119  1.00  0.00           C  
HETATM   37  C35 UNL     1       8.943   0.756  -1.230  1.00  0.00           C  
HETATM   38  C36 UNL     1      10.660  -0.142   0.471  1.00  0.00           C  
HETATM   39  C37 UNL     1      11.611  -0.419  -0.703  1.00  0.00           C  
HETATM   40  C38 UNL     1      13.036  -0.391  -0.273  1.00  0.00           C  
HETATM   41  C39 UNL     1      13.835   0.472  -0.810  1.00  0.00           C  
HETATM   42  C40 UNL     1      13.408   1.460  -1.852  1.00  0.00           C  
HETATM   43  C41 UNL     1      15.289   0.529  -0.386  1.00  0.00           C  
HETATM   44  C42 UNL     1      15.559  -0.474   0.650  1.00  0.00           C  
HETATM   45  C43 UNL     1      16.909  -0.529   1.181  1.00  0.00           C  
HETATM   46  C44 UNL     1      17.916   0.245   0.988  1.00  0.00           C  
HETATM   47  C45 UNL     1      18.033   1.437   0.175  1.00  0.00           C  
HETATM   48  C46 UNL     1      19.196  -0.165   1.749  1.00  0.00           C  
HETATM   49  C47 UNL     1     -12.428   0.884  -1.213  1.00  0.00           C  
HETATM   50  O3  UNL     1     -11.627   1.653  -2.007  1.00  0.00           O  
HETATM   51  C48 UNL     1     -13.707   1.308  -0.933  1.00  0.00           C  
HETATM   52  O4  UNL     1     -14.160   2.526  -1.473  1.00  0.00           O  
HETATM   53  C49 UNL     1     -14.802   2.550  -2.737  1.00  0.00           C  
HETATM   54  H1  UNL     1     -16.877  -0.002  -1.410  1.00  0.00           H  
HETATM   55  H2  UNL     1     -17.783   0.184   0.110  1.00  0.00           H  
HETATM   56  H3  UNL     1     -17.456   1.649  -0.843  1.00  0.00           H  
HETATM   57  H4  UNL     1     -14.806  -2.224   1.639  1.00  0.00           H  
HETATM   58  H5  UNL     1     -11.906  -3.014  -0.167  1.00  0.00           H  
HETATM   59  H6  UNL     1     -13.033  -2.916   1.269  1.00  0.00           H  
HETATM   60  H7  UNL     1     -11.439  -2.176   1.337  1.00  0.00           H  
HETATM   61  H8  UNL     1     -10.254  -0.131  -1.919  1.00  0.00           H  
HETATM   62  H9  UNL     1     -10.534  -1.769  -1.321  1.00  0.00           H  
HETATM   63  H10 UNL     1      -9.675   0.577   0.598  1.00  0.00           H  
HETATM   64  H11 UNL     1      -9.612  -3.325   0.310  1.00  0.00           H  
HETATM   65  H12 UNL     1      -8.745  -2.622  -1.158  1.00  0.00           H  
HETATM   66  H13 UNL     1      -7.834  -3.224   0.221  1.00  0.00           H  
HETATM   67  H14 UNL     1      -8.130  -1.829   2.458  1.00  0.00           H  
HETATM   68  H15 UNL     1      -6.867  -1.487   1.269  1.00  0.00           H  
HETATM   69  H16 UNL     1      -7.007   0.253   3.045  1.00  0.00           H  
HETATM   70  H17 UNL     1      -8.673   0.659   2.640  1.00  0.00           H  
HETATM   71  H18 UNL     1      -7.651   1.344   0.215  1.00  0.00           H  
HETATM   72  H19 UNL     1      -4.538   2.473   2.814  1.00  0.00           H  
HETATM   73  H20 UNL     1      -5.050   0.774   2.840  1.00  0.00           H  
HETATM   74  H21 UNL     1      -6.096   2.086   3.584  1.00  0.00           H  
HETATM   75  H22 UNL     1      -6.260   2.847  -0.523  1.00  0.00           H  
HETATM   76  H23 UNL     1      -5.568   3.943   0.780  1.00  0.00           H  
HETATM   77  H24 UNL     1      -3.556   2.605   0.866  1.00  0.00           H  
HETATM   78  H25 UNL     1      -3.859   3.247  -0.814  1.00  0.00           H  
HETATM   79  H26 UNL     1      -4.927   0.907  -1.358  1.00  0.00           H  
HETATM   80  H27 UNL     1      -1.950  -0.491   1.287  1.00  0.00           H  
HETATM   81  H28 UNL     1      -1.596   1.122   0.521  1.00  0.00           H  
HETATM   82  H29 UNL     1      -2.902   0.941   1.748  1.00  0.00           H  
HETATM   83  H30 UNL     1      -4.389  -1.191  -1.487  1.00  0.00           H  
HETATM   84  H31 UNL     1      -3.692  -1.899   0.048  1.00  0.00           H  
HETATM   85  H32 UNL     1      -2.514  -2.686  -1.868  1.00  0.00           H  
HETATM   86  H33 UNL     1      -2.111  -1.078  -2.462  1.00  0.00           H  
HETATM   87  H34 UNL     1      -1.133  -2.418   0.177  1.00  0.00           H  
HETATM   88  H35 UNL     1       0.873   0.545  -1.960  1.00  0.00           H  
HETATM   89  H36 UNL     1      -0.902   0.681  -1.889  1.00  0.00           H  
HETATM   90  H37 UNL     1      -0.088  -0.604  -2.950  1.00  0.00           H  
HETATM   91  H38 UNL     1       0.968  -1.929   0.776  1.00  0.00           H  
HETATM   92  H39 UNL     1       1.318  -0.190   0.663  1.00  0.00           H  
HETATM   93  H40 UNL     1       2.151  -2.545  -1.085  1.00  0.00           H  
HETATM   94  H41 UNL     1       2.505  -0.922  -1.677  1.00  0.00           H  
HETATM   95  H42 UNL     1       3.710  -2.251   0.913  1.00  0.00           H  
HETATM   96  H43 UNL     1       5.320   0.851  -1.398  1.00  0.00           H  
HETATM   97  H44 UNL     1       4.389  -0.375  -2.290  1.00  0.00           H  
HETATM   98  H45 UNL     1       3.513   0.796  -1.271  1.00  0.00           H  
HETATM   99  H46 UNL     1       5.979   0.218   1.092  1.00  0.00           H  
HETATM  100  H47 UNL     1       5.827  -1.543   1.332  1.00  0.00           H  
HETATM  101  H48 UNL     1       6.829  -2.093  -0.748  1.00  0.00           H  
HETATM  102  H49 UNL     1       6.926  -0.391  -1.257  1.00  0.00           H  
HETATM  103  H50 UNL     1       8.568  -1.727   1.050  1.00  0.00           H  
HETATM  104  H51 UNL     1       8.006   1.315  -0.940  1.00  0.00           H  
HETATM  105  H52 UNL     1       9.724   1.537  -1.344  1.00  0.00           H  
HETATM  106  H53 UNL     1       8.833   0.245  -2.189  1.00  0.00           H  
HETATM  107  H54 UNL     1      10.783  -1.022   1.153  1.00  0.00           H  
HETATM  108  H55 UNL     1      10.866   0.810   0.960  1.00  0.00           H  
HETATM  109  H56 UNL     1      11.331  -1.424  -1.083  1.00  0.00           H  
HETATM  110  H57 UNL     1      11.418   0.293  -1.544  1.00  0.00           H  
HETATM  111  H58 UNL     1      13.346  -1.095   0.465  1.00  0.00           H  
HETATM  112  H59 UNL     1      14.307   1.971  -2.234  1.00  0.00           H  
HETATM  113  H60 UNL     1      12.940   0.957  -2.723  1.00  0.00           H  
HETATM  114  H61 UNL     1      12.753   2.205  -1.399  1.00  0.00           H  
HETATM  115  H62 UNL     1      15.493   1.545  -0.051  1.00  0.00           H  
HETATM  116  H63 UNL     1      15.877   0.337  -1.341  1.00  0.00           H  
HETATM  117  H64 UNL     1      14.803  -0.288   1.483  1.00  0.00           H  
HETATM  118  H65 UNL     1      15.294  -1.522   0.330  1.00  0.00           H  
HETATM  119  H66 UNL     1      17.047  -1.428   1.887  1.00  0.00           H  
HETATM  120  H67 UNL     1      17.733   1.414  -0.862  1.00  0.00           H  
HETATM  121  H68 UNL     1      17.526   2.329   0.665  1.00  0.00           H  
HETATM  122  H69 UNL     1      19.137   1.741   0.137  1.00  0.00           H  
HETATM  123  H70 UNL     1      19.757   0.733   2.038  1.00  0.00           H  
HETATM  124  H71 UNL     1      19.731  -0.851   1.086  1.00  0.00           H  
HETATM  125  H72 UNL     1      18.924  -0.708   2.675  1.00  0.00           H  
HETATM  126  H73 UNL     1     -11.868   2.519  -2.425  1.00  0.00           H  
HETATM  127  H74 UNL     1     -15.898   2.427  -2.591  1.00  0.00           H  
HETATM  128  H75 UNL     1     -14.615   3.511  -3.239  1.00  0.00           H  
HETATM  129  H76 UNL     1     -14.474   1.679  -3.368  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3
CONECT    3    4    4   51
CONECT    4    5    6
CONECT    5   57
CONECT    6    7    8    8
CONECT    7   58   59   60
CONECT    8    9   49
CONECT    9   10   61   62
CONECT   10   11   11   63
CONECT   11   12   13
CONECT   12   64   65   66
CONECT   13   14   67   68
CONECT   14   15   69   70
CONECT   15   16   16   71
CONECT   16   17   18
CONECT   17   72   73   74
CONECT   18   19   75   76
CONECT   19   20   77   78
CONECT   20   21   21   79
CONECT   21   22   23
CONECT   22   80   81   82
CONECT   23   24   83   84
CONECT   24   25   85   86
CONECT   25   26   26   87
CONECT   26   27   28
CONECT   27   88   89   90
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   31   95
CONECT   31   32   33
CONECT   32   96   97   98
CONECT   33   34   99  100
CONECT   34   35  101  102
CONECT   35   36   36  103
CONECT   36   37   38
CONECT   37  104  105  106
CONECT   38   39  107  108
CONECT   39   40  109  110
CONECT   40   41   41  111
CONECT   41   42   43
CONECT   42  112  113  114
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46   46  119
CONECT   46   47   48
CONECT   47  120  121  122
CONECT   48  123  124  125
CONECT   49   50   51   51
CONECT   50  126
CONECT   51   52
CONECT   52   53
CONECT   53  127  128  129
END
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SMILES for HMDB0001060 (Ubiquinol 8)

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)CCC=C(C)C)C(C)=C1O
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INCHI for HMDB0001060 (Ubiquinol 8)

InChI=1S/C49H76O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Reduced coenzyme Q8ChEBI
Ubiquinol(8)ChEBI
Ubiquinol-8HMDB
Chemical FormulaC49H76O4
Average Molecular Weight729.1253
Monoisotopic Molecular Weight728.57436092
IUPAC Name2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,4-diol
Traditional Nameubiquinol-8
CAS Registry Number74075-00-6
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)CCC=C(C)C)C(C)=C1O
InChI Identifier
InChI=1S/C49H76O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+
InChI KeyLOJUQFSPYHMHEO-SGHXUWJISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyprenyl quinols. Polyprenyl quinols are compounds containing a polyisoprene chain attached to a quinol(hydroquinone) at the second ring position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassQuinone and hydroquinone lipids
Direct ParentPolyprenyl quinols
Alternative Parents
Substituents
  • Tetraterpenoid
  • 2-polyprenyl-6-methoxyphenol
  • Polyprenylbenzoquinol
  • Polyprenylphenol
  • Ubiquinol skeleton
  • Methoxyphenol
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Anisole
  • Hydroquinone
  • M-cresol
  • Phenoxy compound
  • O-cresol
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Phenol
  • Toluene
  • Monocyclic benzene moiety
  • Benzenoid
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Industrial application
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 Solubility0.00034 g/LALOGPS
logP9.35ALOGPS
logP14.91ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)10.27ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity238.85 m³·mol⁻¹ChemAxon
Polarizability94.28 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]+278.1132859911
AllCCS[M-H]-265.58132859911
DeepCCS[M+H]+284.47530932474
DeepCCS[M-H]-282.37730932474
DeepCCS[M-2H]-315.61530932474
DeepCCS[M+Na]+290.36230932474
AllCCS[M+H]+278.132859911
AllCCS[M+H-H2O]+277.132859911
AllCCS[M+NH4]+279.132859911
AllCCS[M+Na]+279.432859911
AllCCS[M-H]-265.632859911
AllCCS[M+Na-2H]-268.732859911
AllCCS[M+HCOO]-272.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.84 minutes32390414
Predicted by Siyang on May 30, 202240.5023 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.59 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid6278.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid873.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid496.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid415.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid303.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1752.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1695.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)129.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3823.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1427.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1970.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1341.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid838.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate210.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA925.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ubiquinol 8COC1=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)CCC=C(C)C)C(C)=C1O6244.8Standard polar33892256
Ubiquinol 8COC1=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)CCC=C(C)C)C(C)=C1O4774.6Standard non polar33892256
Ubiquinol 8COC1=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)CCC=C(C)C)C(C)=C1O5005.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ubiquinol 8 GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ubiquinol 8 GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ubiquinol 8 GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ubiquinol 8 GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ubiquinol 8 GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol 8 10V, Positive-QTOFsplash10-004i-0323324900-8d5262afd36dcbc7148a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol 8 20V, Positive-QTOFsplash10-0032-1648692100-f4b35e5836e1b0685dbe2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol 8 40V, Positive-QTOFsplash10-0532-5487958100-34e9af02e9a7005e70a42019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol 8 10V, Negative-QTOFsplash10-004i-0000000900-456744203daa0fca5d762019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol 8 20V, Negative-QTOFsplash10-0h00-0000009500-add178adb113c4e8faa32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol 8 40V, Negative-QTOFsplash10-03k9-3000019100-471dfb54d9e8cb8939f82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol 8 10V, Positive-QTOFsplash10-057j-6405569600-34b9f4abc22e1814c3152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol 8 20V, Positive-QTOFsplash10-000t-4904532000-2ec1e0341ea818671a912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol 8 40V, Positive-QTOFsplash10-0036-9613310000-3825f8084c00c72645ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol 8 10V, Negative-QTOFsplash10-004i-0000000900-753eb68b8e8835d49d632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol 8 20V, Negative-QTOFsplash10-00mk-0910108500-1324247480f23e6031ea2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol 8 40V, Negative-QTOFsplash10-001i-0942167000-3f62ea4336556f2f28ce2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.400 +/- 0.120 uMAdolescent (13-18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.14 +/- 0.13 uMAdolescent (13-18 years old)Both
Beta-thalassemia		 details
Associated Disorders and Diseases
Disease References
Beta-thalassemia
  1. 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 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022399
KNApSAcK IDNot Available
Chemspider ID24603698
KEGG Compound IDNot Available
BioCyc IDCPD-9956
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5974
PubChem Compound25074411
PDB IDNot Available
ChEBI ID61682
Food Biomarker OntologyNot Available
VMH IDQ8H2
MarkerDB IDMDB00000298
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pastore A, Giovamberardino GD, Bertini E, Tozzi G, Gaeta LM, Federici G, Piemonte F: Simultaneous determination of ubiquinol and ubiquinone in skeletal muscle of pediatric patients. Anal Biochem. 2005 Jul 15;342(2):352-5. Epub 2005 Mar 7. [PubMed:15989930 ]
  2. Maneiro E, Lopez-Armada MJ, de Andres MC, Carames B, Martin MA, Bonilla A, Del Hoyo P, Galdo F, Arenas J, Blanco FJ: Effect of nitric oxide on mitochondrial respiratory activity of human articular chondrocytes. Ann Rheum Dis. 2005 Mar;64(3):388-95. [PubMed:15708893 ]
  3. Nohl H, Gille L, Staniek K: Intracellular generation of reactive oxygen species by mitochondria. Biochem Pharmacol. 2005 Mar 1;69(5):719-23. Epub 2005 Jan 20. [PubMed:15710349 ]

Only showing the first 10 proteins. There are 15 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
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
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
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
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
Enzyme Details
6. 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
Enzyme Details
7. 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
Enzyme Details
8. 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
Enzyme Details
9. 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
Enzyme Details
10. NADH-ubiquinone oxidoreductase chain 4
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-ND4
Uniprot ID:
P03905
Molecular weight:
51580.26

Only showing the first 10 proteins. There are 15 proteins in total.

Show all enzymes and transporters