Showing metabocard for Ubiquinone-40 (MMDBc0017738)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:03:23 UTC
Update Date2022-08-31 06:42:50 UTC
Metabolite IDMMDBc0017738
Metabolite Identification
Common NameUbiquinone-40
DescriptionUbiquinone-8, also known as coenzyme Q8 or COQ8, belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6). Based on a literature review very few articles have been published on Ubiquinone-8.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb35c0bbc0>

 
  Mrv0541 07251214112D          
 
 53 53  0  0  0  0            999 V2000
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   11.0240   -9.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3051   -8.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7538  -10.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4683  -10.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2875  -10.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8676   -8.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676   -8.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676  -10.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589  -10.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1693  -10.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  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
 51 53  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 38  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
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 25 26  2  0  0  0  0
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 26 28  1  0  0  0  0
 24 10  1  0  0  0  0
  7 32  1  0  0  0  0
 29 37  1  0  0  0  0
 34 42  1  0  0  0  0
 39 47  1  0  0  0  0
 44 52  1  0  0  0  0
  4 49  1  0  0  0  0
 11 27  1  0  0  0  0
M  STY  1   1 MUL
M  SCN  1   1 HT 
M  SAL   1 15   7   8   9  10  16  24  25  26  27  28  29  30  31  32  33
M  SAL   1 15  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
M  SAL   1  5  49  50  51  52  53
M  SPA   1  5   7   8   9  10  16
M  SDI   1  4   11.4539  -11.1634   11.4539   -9.9599
M  SDI   1  4   14.1513   -9.9599   14.1513  -11.1634
M  SBL   1  2  53  52
M  SMT   1 7
M  END
Download

3D MOL for #<Metabolite:0x00007fdb35c0bbc0>

HMDB0304524
     RDKit          3D
ubiquinone-8
127127  0  0  0  0  0  0  0  0999 V2000
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  -12.8231   -0.3224    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6260    0.9076    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5875   -0.0864    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9478    1.3333    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754    0.3262    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3107   -0.2520    2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -0.4000    2.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4702   -1.1954   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1545   -0.6864   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.2458   -1.0767   -3.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.9326   -1.5517    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3833   -2.2964    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2858   -0.5253    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0856    1.8578    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8487    0.1869    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0488   -2.4837   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6144   -2.4823   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6330   -1.0691   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7237   -2.9826    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7164   -2.4771    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6267   -2.3315    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9645   -1.3992    3.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3221    0.2742    2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602   -1.4399   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7400    0.1882   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3528   -0.3830   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092    1.9724    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8616    2.1891    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    2.2966    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    0.9376   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   -0.7055    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348    2.4070    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    2.7202    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    2.3864    2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985    0.0994    3.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -1.2466    2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -1.1666    2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    0.5897    2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -1.8663    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    1.6483    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    0.7625    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    1.4041   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -0.2632   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -1.8727   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -2.1756   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -1.6788   -3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869    0.6332   -2.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225   -2.0967   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -0.9294    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -1.5514   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    1.6160   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    1.7965   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234    1.6165   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    0.1766   -3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0152   -1.2706   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3401    2.0605   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603    1.9482   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3996   -1.2552   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0937   -1.6808   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1024    1.1554   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8397   -0.8366    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514   -0.1019    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1236    2.7578   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51127  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fdb35c0bbc0>

 
  Mrv0541 07251214112D          
 
 53 53  0  0  0  0            999 V2000
    9.5864   -9.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864  -10.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3051  -10.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0240  -10.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0240   -9.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3051   -8.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7538  -10.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4683  -10.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1693  -10.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8771  -10.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5814  -10.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2875  -10.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9927  -10.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6983  -10.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9927  -11.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1693  -11.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7538   -8.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3051   -8.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676   -8.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676   -8.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676  -10.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589  -10.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3051  -11.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7538  -10.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4683  -10.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1693  -10.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8771  -10.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1693  -11.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7538  -10.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4683  -10.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1693  -10.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8771  -10.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1693  -11.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7538  -10.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4683  -10.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1693  -10.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8771  -10.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1693  -11.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7538  -10.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4683  -10.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1693  -10.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8771  -10.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1693  -11.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7538  -10.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4683  -10.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1693  -10.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8771  -10.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1693  -11.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7538  -10.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4683  -10.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1693  -10.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8771  -10.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1693  -11.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  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
 51 53  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 10  1  0  0  0  0
  7 32  1  0  0  0  0
 29 37  1  0  0  0  0
 34 42  1  0  0  0  0
 39 47  1  0  0  0  0
 44 52  1  0  0  0  0
  4 49  1  0  0  0  0
 11 27  1  0  0  0  0
M  STY  1   1 MUL
M  SCN  1   1 HT 
M  SAL   1 15   7   8   9  10  16  24  25  26  27  28  29  30  31  32  33
M  SAL   1 15  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
M  SAL   1  5  49  50  51  52  53
M  SPA   1  5   7   8   9  10  16
M  SDI   1  4   11.4539  -11.1634   11.4539   -9.9599
M  SDI   1  4   14.1513   -9.9599   14.1513  -11.1634
M  SBL   1  2  53  52
M  SMT   1 7
M  END
> <DATABASE_ID>
MMDBc0017738

> <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)CCC=C(C)C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H74O4/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/h20,22,24,26,28,30,32,34H,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>
ICFIZJQGJAJRSU-SGHXUWJISA-N

> <FORMULA>
C49H74O4

> <MOLECULAR_WEIGHT>
727.1095

> <EXACT_MASS>
726.558710856

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.24779585886972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <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]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
9.39

> <JCHEM_LOGP>
13.836699740999999

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903581971888

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
239.00000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ubiquinone 8

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007fdb35c0bbc0>

HMDB0304524
     RDKit          3D
ubiquinone-8
127127  0  0  0  0  0  0  0  0999 V2000
  -15.3059   -1.1020   -3.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2618    0.0142   -2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1535    0.1835   -1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9976   -0.5266   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9878   -1.4605   -0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6625   -1.4298    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8231   -0.3224    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7153   -1.0234    1.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7698    0.6450    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6260    0.9076    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5875   -0.0864    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4097   -1.2276    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2779   -1.7853   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267   -2.0737    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3479   -1.4930    2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5676   -0.2990    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1099    0.2079    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3284   -0.4123   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473    1.4936    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    1.3333    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754    0.3262    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727    0.6925    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    2.1391    1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -0.2520    2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -0.4000    2.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -0.9272    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -0.3212   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    0.9171    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.9302   -1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -1.2872   -2.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -0.1810   -2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -0.1236   -1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -1.1954   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3520    0.7017   -2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975   -0.2110   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3257    0.2185   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153    1.6676   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1545   -0.6864   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5462   -0.8467   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3206    0.3746   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4023    0.5961    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7536   -0.4661    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1729    1.8527   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6009    1.6957   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3199    0.8984    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9378   -0.2367    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9565   -0.8296   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6285   -0.9588    1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8940    2.3628   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1163    1.1541   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2553    1.8423   -2.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2576   -2.0289   -2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2458   -1.0767   -3.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4079   -1.1328   -3.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3221    0.2742    2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602   -1.4399   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4298    2.2966    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    0.9376   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4348    2.4070    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8254    2.3864    2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8316    1.6483    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    0.7625    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    1.4041   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -0.2632   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -1.8727   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -2.1756   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -1.6788   -3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869    0.6332   -2.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225   -2.0967   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -0.9294    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -1.5514   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    1.6160   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    1.7965   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234    1.6165   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    0.1766   -3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0152   -1.2706   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6547    2.2173   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3401    2.0605   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603    1.9482   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6210   -1.6624    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892   -0.2355    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996   -1.2552   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0937   -1.6808   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1024    1.1554   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8397   -0.8366    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514   -0.1019    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2432   -1.2954    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6427    2.5141   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0576    2.3767    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7185    1.2808   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0883    2.7133   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3283    1.3191    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7633   -1.6007   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9669   -1.2846   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2207   -0.0569   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8738   -0.2731    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5371   -1.4736    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9353   -1.7415    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8864    1.9186   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8991    3.1908   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1236    2.7578   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for #<Metabolite:0x00007fdb35c0bbc0>

HEADER    PROTEIN                                 25-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUL-12         0                                  
HETATM    1  C   UNK     0      17.895 -17.352   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.895 -18.902   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.236 -19.676   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.578 -18.902   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.578 -17.352   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.236 -16.578   0.000  0.00  0.00           C+0
HETATM    7  C           1      21.940 -19.688   0.000  0.00  0.00           C+0
HETATM    8  C           1      23.274 -18.919   0.000  0.00  0.00           C+0
HETATM    9  C           1      24.583 -19.674   0.000  0.00  0.00           C+0
HETATM   10  C           1      25.904 -18.911   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.219 -19.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.537 -18.909   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.853 -19.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.170 -18.909   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.853 -21.219   0.000  0.00  0.00           C+0
HETATM   16  C           1      24.583 -21.225   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.940 -16.565   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      19.236 -15.029   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      16.553 -16.578   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.553 -15.028   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.553 -19.676   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.230 -18.912   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.236 -21.225   0.000  0.00  0.00           O+0
HETATM   24  C           1      21.940 -19.688   0.000  0.00  0.00           C+0
HETATM   25  C           1      23.274 -18.919   0.000  0.00  0.00           C+0
HETATM   26  C           1      24.583 -19.674   0.000  0.00  0.00           C+0
HETATM   27  C           1      25.904 -18.911   0.000  0.00  0.00           C+0
HETATM   28  C           1      24.583 -21.225   0.000  0.00  0.00           C+0
HETATM   29  C           1      21.940 -19.688   0.000  0.00  0.00           C+0
HETATM   30  C           1      23.274 -18.919   0.000  0.00  0.00           C+0
HETATM   31  C           1      24.583 -19.674   0.000  0.00  0.00           C+0
HETATM   32  C           1      25.904 -18.911   0.000  0.00  0.00           C+0
HETATM   33  C           1      24.583 -21.225   0.000  0.00  0.00           C+0
HETATM   34  C           1      21.940 -19.688   0.000  0.00  0.00           C+0
HETATM   35  C           1      23.274 -18.919   0.000  0.00  0.00           C+0
HETATM   36  C           1      24.583 -19.674   0.000  0.00  0.00           C+0
HETATM   37  C           1      25.904 -18.911   0.000  0.00  0.00           C+0
HETATM   38  C           1      24.583 -21.225   0.000  0.00  0.00           C+0
HETATM   39  C           1      21.940 -19.688   0.000  0.00  0.00           C+0
HETATM   40  C           1      23.274 -18.919   0.000  0.00  0.00           C+0
HETATM   41  C           1      24.583 -19.674   0.000  0.00  0.00           C+0
HETATM   42  C           1      25.904 -18.911   0.000  0.00  0.00           C+0
HETATM   43  C           1      24.583 -21.225   0.000  0.00  0.00           C+0
HETATM   44  C           1      21.940 -19.688   0.000  0.00  0.00           C+0
HETATM   45  C           1      23.274 -18.919   0.000  0.00  0.00           C+0
HETATM   46  C           1      24.583 -19.674   0.000  0.00  0.00           C+0
HETATM   47  C           1      25.904 -18.911   0.000  0.00  0.00           C+0
HETATM   48  C           1      24.583 -21.225   0.000  0.00  0.00           C+0
HETATM   49  C           1      21.940 -19.688   0.000  0.00  0.00           C+0
HETATM   50  C           1      23.274 -18.919   0.000  0.00  0.00           C+0
HETATM   51  C           1      24.583 -19.674   0.000  0.00  0.00           C+0
HETATM   52  C           1      25.904 -18.911   0.000  0.00  0.00           C+0
HETATM   53  C           1      24.583 -21.225   0.000  0.00  0.00           C+0
CONECT    1    2    6   19                                                  
CONECT    2    1    3   21                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5   24                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    1   18                                                  
CONECT    7    8   47                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   49                                                       
CONECT   11   12   52                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9                                                            
CONECT   17    5                                                            
CONECT   18    6                                                            
CONECT   19    1   20                                                       
CONECT   20   19                                                            
CONECT   21    2   22                                                       
CONECT   22   21                                                            
CONECT   23    3                                                            
CONECT   24   25    4                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   29                                                       
CONECT   28   26                                                            
CONECT   29   30   27                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   34                                                       
CONECT   33   31                                                            
CONECT   34   35   32                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   39                                                       
CONECT   38   36                                                            
CONECT   39   40   37                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   44                                                       
CONECT   43   41                                                            
CONECT   44   45   42                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46    7                                                       
CONECT   48   46                                                            
CONECT   49   50   10                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51   11                                                       
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END
Download

3D PDB for #<Metabolite:0x00007fdb35c0bbc0>

COMPND    HMDB0304524
HETATM    1  C1  UNL     1     -15.306  -1.102  -3.117  1.00  0.00           C  
HETATM    2  O1  UNL     1     -15.262   0.014  -2.252  1.00  0.00           O  
HETATM    3  C2  UNL     1     -14.154   0.184  -1.429  1.00  0.00           C  
HETATM    4  C3  UNL     1     -13.998  -0.527  -0.326  1.00  0.00           C  
HETATM    5  O2  UNL     1     -14.988  -1.461  -0.007  1.00  0.00           O  
HETATM    6  C4  UNL     1     -15.662  -1.430   1.238  1.00  0.00           C  
HETATM    7  C5  UNL     1     -12.823  -0.322   0.513  1.00  0.00           C  
HETATM    8  O3  UNL     1     -12.715  -1.023   1.563  1.00  0.00           O  
HETATM    9  C6  UNL     1     -11.770   0.645   0.209  1.00  0.00           C  
HETATM   10  C7  UNL     1     -10.626   0.908   1.054  1.00  0.00           C  
HETATM   11  C8  UNL     1      -9.587  -0.086   1.257  1.00  0.00           C  
HETATM   12  C9  UNL     1      -9.410  -1.228   0.666  1.00  0.00           C  
HETATM   13  C10 UNL     1     -10.278  -1.785  -0.402  1.00  0.00           C  
HETATM   14  C11 UNL     1      -8.227  -2.074   1.063  1.00  0.00           C  
HETATM   15  C12 UNL     1      -7.348  -1.493   2.078  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.568  -0.299   1.880  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.110   0.208   0.777  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.328  -0.412  -0.535  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.347   1.494   0.862  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.948   1.333   0.359  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.175   0.326   1.165  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.073   0.693   1.831  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.689   2.139   1.708  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.311  -0.252   2.657  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.097  -0.400   2.154  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.103  -0.927   0.796  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.745  -0.321  -0.190  1.00  0.00           C  
HETATM   28  C25 UNL     1       1.478   0.917   0.068  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.715  -0.930  -1.558  1.00  0.00           C  
HETATM   30  C27 UNL     1       2.086  -1.287  -2.080  1.00  0.00           C  
HETATM   31  C28 UNL     1       3.010  -0.181  -2.233  1.00  0.00           C  
HETATM   32  C29 UNL     1       4.148  -0.124  -1.544  1.00  0.00           C  
HETATM   33  C30 UNL     1       4.470  -1.195  -0.616  1.00  0.00           C  
HETATM   34  C31 UNL     1       5.019   1.051  -1.710  1.00  0.00           C  
HETATM   35  C32 UNL     1       6.352   0.702  -2.254  1.00  0.00           C  
HETATM   36  C33 UNL     1       7.197  -0.211  -1.471  1.00  0.00           C  
HETATM   37  C34 UNL     1       8.326   0.218  -0.848  1.00  0.00           C  
HETATM   38  C35 UNL     1       8.615   1.668  -1.026  1.00  0.00           C  
HETATM   39  C36 UNL     1       9.155  -0.686  -0.042  1.00  0.00           C  
HETATM   40  C37 UNL     1      10.546  -0.847  -0.580  1.00  0.00           C  
HETATM   41  C38 UNL     1      11.321   0.375  -0.692  1.00  0.00           C  
HETATM   42  C39 UNL     1      12.402   0.596   0.081  1.00  0.00           C  
HETATM   43  C40 UNL     1      12.754  -0.466   1.042  1.00  0.00           C  
HETATM   44  C41 UNL     1      13.173   1.853  -0.041  1.00  0.00           C  
HETATM   45  C42 UNL     1      14.601   1.696  -0.428  1.00  0.00           C  
HETATM   46  C43 UNL     1      15.320   0.898   0.591  1.00  0.00           C  
HETATM   47  C44 UNL     1      15.938  -0.237   0.376  1.00  0.00           C  
HETATM   48  C45 UNL     1      15.957  -0.830  -0.988  1.00  0.00           C  
HETATM   49  C46 UNL     1      16.629  -0.959   1.467  1.00  0.00           C  
HETATM   50  C47 UNL     1     -11.942   1.365  -0.922  1.00  0.00           C  
HETATM   51  C48 UNL     1     -10.894   2.363  -1.272  1.00  0.00           C  
HETATM   52  C49 UNL     1     -13.116   1.154  -1.752  1.00  0.00           C  
HETATM   53  O4  UNL     1     -13.255   1.842  -2.809  1.00  0.00           O  
HETATM   54  H1  UNL     1     -15.258  -2.029  -2.526  1.00  0.00           H  
HETATM   55  H2  UNL     1     -16.246  -1.077  -3.720  1.00  0.00           H  
HETATM   56  H3  UNL     1     -14.408  -1.133  -3.802  1.00  0.00           H  
HETATM   57  H4  UNL     1     -14.933  -1.552   2.063  1.00  0.00           H  
HETATM   58  H5  UNL     1     -16.383  -2.296   1.220  1.00  0.00           H  
HETATM   59  H6  UNL     1     -16.286  -0.525   1.326  1.00  0.00           H  
HETATM   60  H7  UNL     1     -11.004   1.224   2.101  1.00  0.00           H  
HETATM   61  H8  UNL     1     -10.086   1.858   0.746  1.00  0.00           H  
HETATM   62  H9  UNL     1      -8.849   0.187   2.056  1.00  0.00           H  
HETATM   63  H10 UNL     1     -11.049  -2.484  -0.017  1.00  0.00           H  
HETATM   64  H11 UNL     1      -9.614  -2.482  -1.028  1.00  0.00           H  
HETATM   65  H12 UNL     1     -10.633  -1.069  -1.142  1.00  0.00           H  
HETATM   66  H13 UNL     1      -8.724  -2.983   1.545  1.00  0.00           H  
HETATM   67  H14 UNL     1      -7.716  -2.477   0.177  1.00  0.00           H  
HETATM   68  H15 UNL     1      -6.627  -2.332   2.402  1.00  0.00           H  
HETATM   69  H16 UNL     1      -7.965  -1.399   3.056  1.00  0.00           H  
HETATM   70  H17 UNL     1      -6.322   0.274   2.833  1.00  0.00           H  
HETATM   71  H18 UNL     1      -5.860  -1.440  -0.556  1.00  0.00           H  
HETATM   72  H19 UNL     1      -5.740   0.188  -1.327  1.00  0.00           H  
HETATM   73  H20 UNL     1      -7.353  -0.383  -0.873  1.00  0.00           H  
HETATM   74  H21 UNL     1      -5.409   1.972   1.838  1.00  0.00           H  
HETATM   75  H22 UNL     1      -5.862   2.189   0.138  1.00  0.00           H  
HETATM   76  H23 UNL     1      -3.430   2.297   0.321  1.00  0.00           H  
HETATM   77  H24 UNL     1      -3.963   0.938  -0.676  1.00  0.00           H  
HETATM   78  H25 UNL     1      -3.485  -0.706   1.227  1.00  0.00           H  
HETATM   79  H26 UNL     1      -1.435   2.407   0.684  1.00  0.00           H  
HETATM   80  H27 UNL     1      -2.547   2.720   2.125  1.00  0.00           H  
HETATM   81  H28 UNL     1      -0.825   2.386   2.359  1.00  0.00           H  
HETATM   82  H29 UNL     1      -1.298   0.099   3.735  1.00  0.00           H  
HETATM   83  H30 UNL     1      -1.812  -1.247   2.658  1.00  0.00           H  
HETATM   84  H31 UNL     1       0.611  -1.167   2.802  1.00  0.00           H  
HETATM   85  H32 UNL     1       0.589   0.590   2.261  1.00  0.00           H  
HETATM   86  H33 UNL     1      -0.455  -1.866   0.610  1.00  0.00           H  
HETATM   87  H34 UNL     1       0.832   1.648   0.561  1.00  0.00           H  
HETATM   88  H35 UNL     1       2.440   0.763   0.603  1.00  0.00           H  
HETATM   89  H36 UNL     1       1.758   1.404  -0.914  1.00  0.00           H  
HETATM   90  H37 UNL     1       0.211  -0.263  -2.287  1.00  0.00           H  
HETATM   91  H38 UNL     1       0.138  -1.873  -1.497  1.00  0.00           H  
HETATM   92  H39 UNL     1       2.483  -2.176  -1.563  1.00  0.00           H  
HETATM   93  H40 UNL     1       1.879  -1.679  -3.129  1.00  0.00           H  
HETATM   94  H41 UNL     1       2.787   0.633  -2.927  1.00  0.00           H  
HETATM   95  H42 UNL     1       4.822  -2.097  -1.146  1.00  0.00           H  
HETATM   96  H43 UNL     1       5.271  -0.929   0.128  1.00  0.00           H  
HETATM   97  H44 UNL     1       3.601  -1.551  -0.012  1.00  0.00           H  
HETATM   98  H45 UNL     1       5.087   1.616  -0.744  1.00  0.00           H  
HETATM   99  H46 UNL     1       4.531   1.797  -2.420  1.00  0.00           H  
HETATM  100  H47 UNL     1       6.923   1.617  -2.545  1.00  0.00           H  
HETATM  101  H48 UNL     1       6.232   0.177  -3.273  1.00  0.00           H  
HETATM  102  H49 UNL     1       7.015  -1.271  -1.346  1.00  0.00           H  
HETATM  103  H50 UNL     1       7.655   2.217  -0.819  1.00  0.00           H  
HETATM  104  H51 UNL     1       9.340   2.061  -0.266  1.00  0.00           H  
HETATM  105  H52 UNL     1       8.960   1.948  -2.022  1.00  0.00           H  
HETATM  106  H53 UNL     1       8.621  -1.662   0.032  1.00  0.00           H  
HETATM  107  H54 UNL     1       9.189  -0.236   1.000  1.00  0.00           H  
HETATM  108  H55 UNL     1      10.400  -1.255  -1.636  1.00  0.00           H  
HETATM  109  H56 UNL     1      11.094  -1.681  -0.073  1.00  0.00           H  
HETATM  110  H57 UNL     1      11.102   1.155  -1.401  1.00  0.00           H  
HETATM  111  H58 UNL     1      11.840  -0.837   1.594  1.00  0.00           H  
HETATM  112  H59 UNL     1      13.451  -0.102   1.842  1.00  0.00           H  
HETATM  113  H60 UNL     1      13.243  -1.295   0.498  1.00  0.00           H  
HETATM  114  H61 UNL     1      12.643   2.514  -0.782  1.00  0.00           H  
HETATM  115  H62 UNL     1      13.058   2.377   0.949  1.00  0.00           H  
HETATM  116  H63 UNL     1      14.719   1.281  -1.451  1.00  0.00           H  
HETATM  117  H64 UNL     1      15.088   2.713  -0.494  1.00  0.00           H  
HETATM  118  H65 UNL     1      15.328   1.319   1.606  1.00  0.00           H  
HETATM  119  H66 UNL     1      16.763  -1.601  -1.061  1.00  0.00           H  
HETATM  120  H67 UNL     1      14.967  -1.285  -1.167  1.00  0.00           H  
HETATM  121  H68 UNL     1      16.221  -0.057  -1.762  1.00  0.00           H  
HETATM  122  H69 UNL     1      16.874  -0.273   2.308  1.00  0.00           H  
HETATM  123  H70 UNL     1      17.537  -1.474   1.133  1.00  0.00           H  
HETATM  124  H71 UNL     1      15.935  -1.742   1.864  1.00  0.00           H  
HETATM  125  H72 UNL     1      -9.886   1.919  -1.290  1.00  0.00           H  
HETATM  126  H73 UNL     1     -10.899   3.191  -0.564  1.00  0.00           H  
HETATM  127  H74 UNL     1     -11.124   2.758  -2.290  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3
CONECT    3    4    4   52
CONECT    4    5    7
CONECT    5    6
CONECT    6   57   58   59
CONECT    7    8    8    9
CONECT    9   10   50   50
CONECT   10   11   60   61
CONECT   11   12   12   62
CONECT   12   13   14
CONECT   13   63   64   65
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17   17   70
CONECT   17   18   19
CONECT   18   71   72   73
CONECT   19   20   74   75
CONECT   20   21   76   77
CONECT   21   22   22   78
CONECT   22   23   24
CONECT   23   79   80   81
CONECT   24   25   82   83
CONECT   25   26   84   85
CONECT   26   27   27   86
CONECT   27   28   29
CONECT   28   87   88   89
CONECT   29   30   90   91
CONECT   30   31   92   93
CONECT   31   32   32   94
CONECT   32   33   34
CONECT   33   95   96   97
CONECT   34   35   98   99
CONECT   35   36  100  101
CONECT   36   37   37  102
CONECT   37   38   39
CONECT   38  103  104  105
CONECT   39   40  106  107
CONECT   40   41  108  109
CONECT   41   42   42  110
CONECT   42   43   44
CONECT   43  111  112  113
CONECT   44   45  114  115
CONECT   45   46  116  117
CONECT   46   47   47  118
CONECT   47   48   49
CONECT   48  119  120  121
CONECT   49  122  123  124
CONECT   50   51   52
CONECT   51  125  126  127
CONECT   52   53   53
END
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SMILES for #<Metabolite:0x00007fdb35c0bbc0>

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)C1=O
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INCHI for #<Metabolite:0x00007fdb35c0bbc0>

InChI=1S/C49H74O4/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/h20,22,24,26,28,30,32,34H,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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Synonyms
ValueSource
Coenzyme Q8ChEBI
Coenzyme-Q8ChEBI
COQ8ChEBI
Ubiquinone 8ChEBI
Ubiquinone(8)ChEBI
Ubiquinone 40MeSH
Ubiquinone Q8MeSH
Molecular FormulaC49H74O4
Average Mass727.1095
Monoisotopic Mass726.558710856
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]cyclohexa-2,5-diene-1,4-dione
Traditional Nameubiquinone 8
CAS Registry NumberNot Available
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)C1=O
InChI Identifier
InChI=1S/C49H74O4/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/h20,22,24,26,28,30,32,34H,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 KeyICFIZJQGJAJRSU-SGHXUWJISA-N