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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:55:52 UTC

Update Date

2022-11-23 22:29:21 UTC

HMDB ID

HMDB0259380

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ubiquinol-7

Description

Ubiquinol-7 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. Based on a literature review a small amount of articles have been published on Ubiquinol-7. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ubiquinol-7 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ubiquinol-7 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112123562D          

 48 48  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   16.9125    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  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
M  END

HMDB0259380
     RDKit          3D
ubiquinol-7
116116  0  0  0  0  0  0  0  0999 V2000
  -11.8021   -0.3910    4.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1585   -0.0689    3.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0722   -0.8534    2.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3069   -2.0232    1.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6311   -2.3114    1.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2221   -2.7772    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4603   -4.0535    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9197   -2.3738    1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7951   -3.2127    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5062   -2.8115   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3258   -2.3772   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330   -2.2537    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562   -1.9799   -2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0623   -0.5684   -2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -0.0433   -2.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999    1.0143   -2.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801    1.6380   -3.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    1.5078   -2.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    2.8789   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    3.1682   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    2.2242   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    1.1438    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    3.2463    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    2.7057    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    1.3256    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    0.6339    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -0.8049    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    1.1605   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416    1.1047   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7575    1.5201   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272    0.8486   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -0.4309   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056    1.3683   -2.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410    1.6881   -2.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482    0.5795   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6679    0.3582   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9427    1.5032   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2766   -0.9840   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0649   -1.7257    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5421   -1.4828    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4628   -0.7746    2.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4124    0.1109    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6939   -0.8055    3.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7316   -1.2111    2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946   -0.8557    2.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8041   -0.4681    2.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6438    0.6948    3.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5365    1.9851    3.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2800    0.0751    5.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7716   -1.4852    4.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8406   -0.0473    4.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0232   -3.0480    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0194   -4.9175    1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1929   -4.0771   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5626   -4.2685    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9631   -3.1297    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1035   -4.3013    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3411   -2.8937   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345   -2.8673    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984   -1.2398    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477   -2.7694   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738   -2.5985   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3457   -2.2331   -2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327   -0.4696   -3.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7929    0.0911   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   -0.4544   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8081    1.6102   -4.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923    1.3296   -3.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    2.7553   -3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.3393   -4.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820    0.8117   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    3.6164   -3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    3.1544   -2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    4.2761   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096    0.1657    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    1.2687    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311    0.9448    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    4.1876    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    2.8528    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    3.4263    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618    2.8934   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    0.8010    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.8983    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -1.3880   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -1.3222    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    2.1631   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    0.4989   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    1.9613    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301    0.1988    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    2.4803   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -0.9247   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870   -0.2124   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121   -1.1287   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    2.2324   -3.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705    0.5684   -3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    2.6336   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4628    1.9625   -3.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6803   -0.3421   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1983    2.2988   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9270    1.9241   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7226    1.0611    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3350   -0.9512   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7799   -1.6171   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3449   -2.8253   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968   -1.9048    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9451   -2.0955    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4540   -0.0080    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1440    1.1454    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5303   -0.0804    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3246   -1.7939    3.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0828   -0.0248    4.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7929   -0.7345    3.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184   -1.3813    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5983    2.4592    3.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3865    2.6124    3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6094    1.8674    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
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M  END

  Mrv1652309112123562D          

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    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  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
  6  7  2  0  0  0  0
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  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 45 46  2  0  0  0  0
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 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259380

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C44H68O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30,45-46H,12-17,19,21,23,25,27,29,31H2,1-11H3

> <INCHI_KEY>
PFIUSPPKANBDHQ-UHFFFAOYSA-N

> <FORMULA>
C44H68O4

> <MOLECULAR_WEIGHT>
661.024

> <EXACT_MASS>
660.51176067

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
84.53672961012622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)-5,6-dimethoxy-3-methylbenzene-1,4-diol

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
13.251046680000002

> <ALOGPS_LOGS>
-6.36

> <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>
215.04580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)-5,6-dimethoxy-3-methylbenzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259380
     RDKit          3D
ubiquinol-7
116116  0  0  0  0  0  0  0  0999 V2000
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    1.0706    3.4263    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618    2.8934   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    0.8010    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.8983    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -1.3880   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -1.3222    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    2.1631   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    0.4989   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    1.9613    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301    0.1988    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    2.4803   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -0.9247   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870   -0.2124   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121   -1.1287   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    2.2324   -3.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705    0.5684   -3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    2.6336   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4628    1.9625   -3.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6803   -0.3421   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1983    2.2988   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9270    1.9241   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7226    1.0611    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3350   -0.9512   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7799   -1.6171   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3449   -2.8253   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968   -1.9048    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9451   -2.0955    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4540   -0.0080    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1440    1.1454    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5303   -0.0804    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3246   -1.7939    3.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0828   -0.0248    4.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7929   -0.7345    3.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184   -1.3813    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5983    2.4592    3.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3865    2.6124    3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6094    1.8674    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 41 43  1  0
  8 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  1  0
 46  3  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  7 53  1  0
  7 54  1  0
  7 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
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 22 75  1  0
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 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 37 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 42107  1  0
 42108  1  0
 42109  1  0
 43110  1  0
 43111  1  0
 43112  1  0
 45113  1  0
 48114  1  0
 48115  1  0
 48116  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670  20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670  22.330   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004  24.640   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338  25.410   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.338  26.950   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.672  27.720   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.005  26.950   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.672  29.260   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.005  30.030   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.005  31.570   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.339  32.340   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.339  33.880   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.673  31.570   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9                                                            
CONECT   11    5   12                                                       
CONECT   12   11                                                            
CONECT   13    4                                                            
CONECT   14    3   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END

COMPND    HMDB0259380
HETATM    1  C1  UNL     1     -11.802  -0.391   4.327  1.00  0.00           C  
HETATM    2  O1  UNL     1     -11.159  -0.069   3.081  1.00  0.00           O  
HETATM    3  C2  UNL     1     -10.072  -0.853   2.650  1.00  0.00           C  
HETATM    4  C3  UNL     1     -10.307  -2.023   1.922  1.00  0.00           C  
HETATM    5  O2  UNL     1     -11.631  -2.311   1.677  1.00  0.00           O  
HETATM    6  C4  UNL     1      -9.222  -2.777   1.519  1.00  0.00           C  
HETATM    7  C5  UNL     1      -9.460  -4.053   0.826  1.00  0.00           C  
HETATM    8  C6  UNL     1      -7.920  -2.374   1.827  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.795  -3.213   1.281  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.506  -2.812  -0.107  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.326  -2.377  -0.612  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.133  -2.254   0.204  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.356  -1.980  -2.048  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.062  -0.568  -2.377  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.697  -0.043  -2.205  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.300   1.014  -2.931  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.280   1.638  -3.882  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.915   1.508  -2.955  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.629   2.879  -2.539  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.744   3.168  -1.036  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.894   2.224  -0.273  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.068   1.144   0.660  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.993   3.246   0.989  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.334   2.706   0.848  1.00  0.00           C  
HETATM   25  C23 UNL     1       0.655   1.326   1.095  1.00  0.00           C  
HETATM   26  C24 UNL     1       1.544   0.634   0.383  1.00  0.00           C  
HETATM   27  C25 UNL     1       1.764  -0.805   0.761  1.00  0.00           C  
HETATM   28  C26 UNL     1       2.360   1.161  -0.692  1.00  0.00           C  
HETATM   29  C27 UNL     1       3.842   1.105  -0.226  1.00  0.00           C  
HETATM   30  C28 UNL     1       4.757   1.520  -1.303  1.00  0.00           C  
HETATM   31  C29 UNL     1       5.827   0.849  -1.708  1.00  0.00           C  
HETATM   32  C30 UNL     1       6.209  -0.431  -1.075  1.00  0.00           C  
HETATM   33  C31 UNL     1       6.606   1.368  -2.873  1.00  0.00           C  
HETATM   34  C32 UNL     1       8.041   1.688  -2.609  1.00  0.00           C  
HETATM   35  C33 UNL     1       8.848   0.580  -2.140  1.00  0.00           C  
HETATM   36  C34 UNL     1       9.668   0.358  -1.159  1.00  0.00           C  
HETATM   37  C35 UNL     1       9.943   1.503  -0.179  1.00  0.00           C  
HETATM   38  C36 UNL     1      10.277  -0.984  -0.997  1.00  0.00           C  
HETATM   39  C37 UNL     1      10.065  -1.726   0.229  1.00  0.00           C  
HETATM   40  C38 UNL     1      10.542  -1.483   1.535  1.00  0.00           C  
HETATM   41  C39 UNL     1      11.463  -0.775   2.106  1.00  0.00           C  
HETATM   42  C40 UNL     1      12.412   0.111   1.399  1.00  0.00           C  
HETATM   43  C41 UNL     1      11.694  -0.805   3.632  1.00  0.00           C  
HETATM   44  C42 UNL     1      -7.732  -1.211   2.546  1.00  0.00           C  
HETATM   45  O3  UNL     1      -6.395  -0.856   2.827  1.00  0.00           O  
HETATM   46  C43 UNL     1      -8.804  -0.468   2.947  1.00  0.00           C  
HETATM   47  O4  UNL     1      -8.644   0.695   3.673  1.00  0.00           O  
HETATM   48  C44 UNL     1      -8.537   1.985   3.086  1.00  0.00           C  
HETATM   49  H1  UNL     1     -11.280   0.075   5.164  1.00  0.00           H  
HETATM   50  H2  UNL     1     -11.772  -1.485   4.475  1.00  0.00           H  
HETATM   51  H3  UNL     1     -12.841  -0.047   4.252  1.00  0.00           H  
HETATM   52  H4  UNL     1     -12.023  -3.048   1.211  1.00  0.00           H  
HETATM   53  H5  UNL     1      -9.019  -4.918   1.422  1.00  0.00           H  
HETATM   54  H6  UNL     1      -9.193  -4.077  -0.232  1.00  0.00           H  
HETATM   55  H7  UNL     1     -10.563  -4.268   0.873  1.00  0.00           H  
HETATM   56  H8  UNL     1      -5.963  -3.130   1.983  1.00  0.00           H  
HETATM   57  H9  UNL     1      -7.103  -4.301   1.315  1.00  0.00           H  
HETATM   58  H10 UNL     1      -7.341  -2.894  -0.821  1.00  0.00           H  
HETATM   59  H11 UNL     1      -4.235  -2.867   1.156  1.00  0.00           H  
HETATM   60  H12 UNL     1      -3.798  -1.240   0.440  1.00  0.00           H  
HETATM   61  H13 UNL     1      -3.248  -2.769  -0.306  1.00  0.00           H  
HETATM   62  H14 UNL     1      -4.574  -2.599  -2.597  1.00  0.00           H  
HETATM   63  H15 UNL     1      -6.346  -2.233  -2.478  1.00  0.00           H  
HETATM   64  H16 UNL     1      -5.333  -0.470  -3.507  1.00  0.00           H  
HETATM   65  H17 UNL     1      -5.793   0.091  -1.830  1.00  0.00           H  
HETATM   66  H18 UNL     1      -2.968  -0.454  -1.528  1.00  0.00           H  
HETATM   67  H19 UNL     1      -3.808   1.610  -4.875  1.00  0.00           H  
HETATM   68  H20 UNL     1      -5.292   1.330  -3.805  1.00  0.00           H  
HETATM   69  H21 UNL     1      -4.279   2.755  -3.629  1.00  0.00           H  
HETATM   70  H22 UNL     1      -1.490   1.339  -4.014  1.00  0.00           H  
HETATM   71  H23 UNL     1      -1.282   0.812  -2.291  1.00  0.00           H  
HETATM   72  H24 UNL     1      -2.330   3.616  -3.049  1.00  0.00           H  
HETATM   73  H25 UNL     1      -0.581   3.154  -2.831  1.00  0.00           H  
HETATM   74  H26 UNL     1      -1.739   4.276  -0.828  1.00  0.00           H  
HETATM   75  H27 UNL     1      -1.610   0.166   0.356  1.00  0.00           H  
HETATM   76  H28 UNL     1      -1.875   1.269   1.731  1.00  0.00           H  
HETATM   77  H29 UNL     1      -3.231   0.945   0.678  1.00  0.00           H  
HETATM   78  H30 UNL     1      -1.273   4.188   0.631  1.00  0.00           H  
HETATM   79  H31 UNL     1      -1.546   2.853   1.828  1.00  0.00           H  
HETATM   80  H32 UNL     1       1.071   3.426   1.338  1.00  0.00           H  
HETATM   81  H33 UNL     1       0.562   2.893  -0.344  1.00  0.00           H  
HETATM   82  H34 UNL     1       0.169   0.801   1.949  1.00  0.00           H  
HETATM   83  H35 UNL     1       2.325  -0.898   1.711  1.00  0.00           H  
HETATM   84  H36 UNL     1       2.260  -1.388  -0.055  1.00  0.00           H  
HETATM   85  H37 UNL     1       0.764  -1.322   0.879  1.00  0.00           H  
HETATM   86  H38 UNL     1       2.169   2.163  -1.068  1.00  0.00           H  
HETATM   87  H39 UNL     1       2.236   0.499  -1.597  1.00  0.00           H  
HETATM   88  H40 UNL     1       3.879   1.961   0.524  1.00  0.00           H  
HETATM   89  H41 UNL     1       4.030   0.199   0.298  1.00  0.00           H  
HETATM   90  H42 UNL     1       4.563   2.480  -1.836  1.00  0.00           H  
HETATM   91  H43 UNL     1       5.406  -0.925  -0.545  1.00  0.00           H  
HETATM   92  H44 UNL     1       6.987  -0.212  -0.301  1.00  0.00           H  
HETATM   93  H45 UNL     1       6.612  -1.129  -1.852  1.00  0.00           H  
HETATM   94  H46 UNL     1       6.115   2.232  -3.335  1.00  0.00           H  
HETATM   95  H47 UNL     1       6.571   0.568  -3.677  1.00  0.00           H  
HETATM   96  H48 UNL     1       8.134   2.634  -2.027  1.00  0.00           H  
HETATM   97  H49 UNL     1       8.463   1.963  -3.644  1.00  0.00           H  
HETATM   98  H50 UNL     1       8.680  -0.342  -2.846  1.00  0.00           H  
HETATM   99  H51 UNL     1       9.198   2.299  -0.371  1.00  0.00           H  
HETATM  100  H52 UNL     1      10.927   1.924  -0.324  1.00  0.00           H  
HETATM  101  H53 UNL     1       9.723   1.061   0.797  1.00  0.00           H  
HETATM  102  H54 UNL     1      11.335  -0.951  -1.416  1.00  0.00           H  
HETATM  103  H55 UNL     1       9.780  -1.617  -1.826  1.00  0.00           H  
HETATM  104  H56 UNL     1      10.345  -2.825  -0.034  1.00  0.00           H  
HETATM  105  H57 UNL     1       8.897  -1.905   0.248  1.00  0.00           H  
HETATM  106  H58 UNL     1       9.945  -2.095   2.330  1.00  0.00           H  
HETATM  107  H59 UNL     1      13.454  -0.008   1.844  1.00  0.00           H  
HETATM  108  H60 UNL     1      12.144   1.145   1.685  1.00  0.00           H  
HETATM  109  H61 UNL     1      12.530  -0.080   0.339  1.00  0.00           H  
HETATM  110  H62 UNL     1      11.325  -1.794   3.931  1.00  0.00           H  
HETATM  111  H63 UNL     1      11.083  -0.025   4.062  1.00  0.00           H  
HETATM  112  H64 UNL     1      12.793  -0.734   3.804  1.00  0.00           H  
HETATM  113  H65 UNL     1      -5.618  -1.381   2.619  1.00  0.00           H  
HETATM  114  H66 UNL     1      -7.598   2.459   3.374  1.00  0.00           H  
HETATM  115  H67 UNL     1      -9.387   2.612   3.399  1.00  0.00           H  
HETATM  116  H68 UNL     1      -8.609   1.867   1.967  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3
CONECT    3    4    4   46
CONECT    4    5    6
CONECT    5   52
CONECT    6    7    8    8
CONECT    7   53   54   55
CONECT    8    9   44
CONECT    9   10   56   57
CONECT   10   11   11   58
CONECT   11   12   13
CONECT   12   59   60   61
CONECT   13   14   62   63
CONECT   14   15   64   65
CONECT   15   16   16   66
CONECT   16   17   18
CONECT   17   67   68   69
CONECT   18   19   70   71
CONECT   19   20   72   73
CONECT   20   21   21   74
CONECT   21   22   23
CONECT   22   75   76   77
CONECT   23   24   78   79
CONECT   24   25   80   81
CONECT   25   26   26   82
CONECT   26   27   28
CONECT   27   83   84   85
CONECT   28   29   86   87
CONECT   29   30   88   89
CONECT   30   31   31   90
CONECT   31   32   33
CONECT   32   91   92   93
CONECT   33   34   94   95
CONECT   34   35   96   97
CONECT   35   36   36   98
CONECT   36   37   38
CONECT   37   99  100  101
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40   41   41  106
CONECT   41   42   43
CONECT   42  107  108  109
CONECT   43  110  111  112
CONECT   44   45   46   46
CONECT   45  113
CONECT   46   47
CONECT   47   48
CONECT   48  114  115  116
END

HMDB0259380
     RDKit          3D
ubiquinol-7
116116  0  0  0  0  0  0  0  0999 V2000
  -11.8021   -0.3910    4.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1585   -0.0689    3.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0722   -0.8534    2.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3069   -2.0232    1.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6311   -2.3114    1.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2221   -2.7772    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4603   -4.0535    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9197   -2.3738    1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7951   -3.2127    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5062   -2.8115   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3258   -2.3772   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330   -2.2537    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562   -1.9799   -2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0623   -0.5684   -2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -0.0433   -2.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999    1.0143   -2.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801    1.6380   -3.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    1.5078   -2.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    2.8789   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    3.1682   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    2.2242   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    1.1438    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    3.2463    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    2.7057    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    1.3256    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    0.6339    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -0.8049    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    1.1605   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416    1.1047   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7575    1.5201   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272    0.8486   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -0.4309   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056    1.3683   -2.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410    1.6881   -2.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482    0.5795   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6679    0.3582   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9427    1.5032   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2766   -0.9840   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0649   -1.7257    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5421   -1.4828    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4628   -0.7746    2.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4124    0.1109    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6939   -0.8055    3.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7316   -1.2111    2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946   -0.8557    2.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8041   -0.4681    2.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6438    0.6948    3.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5365    1.9851    3.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2800    0.0751    5.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7716   -1.4852    4.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8406   -0.0473    4.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0232   -3.0480    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0194   -4.9175    1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1929   -4.0771   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5626   -4.2685    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9631   -3.1297    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1035   -4.3013    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3411   -2.8937   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345   -2.8673    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984   -1.2398    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477   -2.7694   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738   -2.5985   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3457   -2.2331   -2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327   -0.4696   -3.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7929    0.0911   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   -0.4544   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8081    1.6102   -4.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923    1.3296   -3.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    2.7553   -3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.3393   -4.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820    0.8117   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    3.6164   -3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    3.1544   -2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    4.2761   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096    0.1657    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    1.2687    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311    0.9448    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    4.1876    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    2.8528    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    3.4263    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618    2.8934   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    0.8010    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.8983    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -1.3880   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -1.3222    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    2.1631   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    0.4989   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    1.9613    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301    0.1988    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    2.4803   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -0.9247   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870   -0.2124   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121   -1.1287   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    2.2324   -3.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705    0.5684   -3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    2.6336   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4628    1.9625   -3.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6803   -0.3421   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1983    2.2988   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7226    1.0611    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7799   -1.6171   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5303   -0.0804    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3246   -1.7939    3.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0828   -0.0248    4.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7929   -0.7345    3.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 96  1  0
 34 97  1  0
 35 98  1  0
 37 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 42107  1  0
 42108  1  0
 42109  1  0
 43110  1  0
 43111  1  0
 43112  1  0
 45113  1  0
 48114  1  0
 48115  1  0
 48116  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₆₈O₄

Average Molecular Weight

661.024

Monoisotopic Molecular Weight

660.51176067

IUPAC Name

2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)-5,6-dimethoxy-3-methylbenzene-1,4-diol

Traditional Name

2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)-5,6-dimethoxy-3-methylbenzene-1,4-diol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=C1OC

InChI Identifier

InChI=1S/C44H68O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30,45-46H,12-17,19,21,23,25,27,29,31H2,1-11H3

InChI Key

PFIUSPPKANBDHQ-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Polyprenyl quinols

Alternative Parents

Substituents

Sesquaterpenoid
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 Framework

Aromatic homomonocyclic compounds

External Descriptors

a ubiquinol (CPD-9955 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.97	ALOGPS
logP	13.25	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	10.27	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	215.05 m³·mol⁻¹	ChemAxon
Polarizability	84.54 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	259.662	30932474
DeepCCS	[M-H]-	257.267	30932474
DeepCCS	[M-2H]-	290.151	30932474
DeepCCS	[M+Na]+	265.575	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ubiquinol-7	COC1=C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=C1OC	6205.4	Standard polar	33892256
ubiquinol-7	COC1=C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=C1OC	4375.4	Standard non polar	33892256
ubiquinol-7	COC1=C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=C1OC	4618.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ubiquinol-7 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ubiquinol-7 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ubiquinol-7 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ubiquinol-7 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ubiquinol-7 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ubiquinol-7 GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72681828

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ubiquinol-7 (HMDB0259380)

MOL for HMDB0259380 (Ubiquinol-7)

3D MOL for HMDB0259380 (Ubiquinol-7)

3D SDF for HMDB0259380 (Ubiquinol-7)

3D-SDF for HMDB0259380 (Ubiquinol-7)

PDB for HMDB0259380 (Ubiquinol-7)

3D PDB for HMDB0259380 (Ubiquinol-7)

SMILES for HMDB0259380 (Ubiquinol-7)

INCHI for HMDB0259380 (Ubiquinol-7)

Structure for HMDB0259380 (Ubiquinol-7)

3D Structure for HMDB0259380 (Ubiquinol-7)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra