NP-MRD: Showing NP-Card for 2,3-dimethyl-5-[(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 (NP0254912)

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Record Information

Version

2.0

Created at

2022-09-07 19:13:34 UTC

Updated at

2022-09-07 19:13:34 UTC

NP-MRD ID

NP0254912

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-dimethyl-5-[(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

Description

Plastoquinone-8 belongs to the class of organic compounds known as polyprenylbenzoquinones. Polyprenylbenzoquinones are compounds containing a polyisoprene chain attached to a quinone at the second ring position. 2,3-dimethyl-5-[(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 is found in Aesculus hippocastanum. Based on a literature review very few articles have been published on Plastoquinone-8.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221132D          

 50 50  0  0  0  0            999 V2000
  -10.7171   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1434   -0.4125    0.0000 O   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
    0.7145   -1.2375    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
   -0.7145   -0.4125    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END

     RDKit          3D

122122  0  0  0  0  0  0  0  0999 V2000
   13.0735    0.9630    5.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2616    1.8743    3.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4105    2.8465    4.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4726    1.8638    2.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3345    0.9530    2.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5182   -0.0269    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7199    0.5095    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8877    1.3170   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7926    0.1892   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    0.6729   -1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6633    1.4570   -2.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447    0.6479   -2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208   -0.6054   -3.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    0.9695   -1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795    0.0715   -1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412    0.7864   -2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -0.0574   -2.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -1.4069   -3.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.2390   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -0.7813   -2.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.3314   -3.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -1.3121   -3.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764   -2.6877   -4.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   -1.0271   -3.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -2.0267   -3.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   -2.0715   -2.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -2.3587   -1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -3.5702   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -1.4833   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -1.6402    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054   -2.0539    1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836   -1.1744    1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1553   -1.0304    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6559   -0.5062    3.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8772    0.3518    2.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9569   -0.1059    3.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1871    0.7030    3.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1732    2.1681    3.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3188    0.0815    3.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5470    0.8995    3.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1499    0.7329    1.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6412   -0.0655    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3086   -0.1570   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8685   -0.9147   -1.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5172    0.6075   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1635    0.4710   -1.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0256    1.4068    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2616    2.2207    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3505    1.4895    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8663    2.2723    2.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0169    0.8808    5.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2750    1.3047    5.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8106   -0.0604    4.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4565    3.1731    5.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1886    3.7032    3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3550    2.3400    3.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7207    2.6208    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750    1.5471    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    0.4295    3.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3837   -0.7314    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7471    1.1967    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3083    0.9712   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9390   -0.4494   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3671   -0.7804   -3.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5950   -0.6223   -3.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3923   -0.8928   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398   -0.0952   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    1.7465   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877    0.9969   -3.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -1.4395   -3.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -2.2177   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4727    1.1897   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -1.7977   -2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -0.7122   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1749   -0.1449   -4.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4172   -3.1045    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9273   -1.8387   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0840   -0.5899    3.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    0.5512    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5504    1.3606    3.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1094   -1.1863    3.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5600   -0.0118    4.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1318    2.4910    4.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4533    2.6981    2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7868    2.5098    4.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3726   -0.9974    3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3253    1.9710    3.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2848    0.6014    4.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7490   -0.6426    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4631    1.4715   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3884    0.1068   -2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9901   -0.2719   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9222    1.7758   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9598    3.2680   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8103    2.2898    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
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 49 50  2  0
 49 41  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  0
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  6 60  1  0
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 11 68  1  0
 11 69  1  0
 13 70  1  0
 13 71  1  0
 13 72  1  0
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 15 75  1  0
 16 76  1  0
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 18 78  1  0
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 18 80  1  0
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 20 82  1  0
 20 83  1  0
 21 84  1  0
 21 85  1  0
 23 86  1  0
 23 87  1  0
 23 88  1  0
 24 89  1  0
 25 90  1  0
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 26 92  1  0
 26 93  1  0
 28 94  1  0
 28 95  1  0
 28 96  1  0
 29 97  1  0
 30 98  1  0
 30 99  1  0
 31100  1  0
 31101  1  0
 33102  1  0
 33103  1  0
 33104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 38110  1  0
 38111  1  0
 38112  1  0
 39113  1  0
 40114  1  0
 40115  1  0
 42116  1  0
 46117  1  0
 46118  1  0
 46119  1  0
 48120  1  0
 48121  1  0
 48122  1  0
M  END


  Mrv1652309072221132D          

 50 50  0  0  0  0            999 V2000
  -10.7171   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1434   -0.4125    0.0000 O   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
    0.7145   -1.2375    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
   -0.7145   -0.4125    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0254912

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\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\CC1=CC(=O)C(C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H72O2/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-46-35-47(49)44(10)45(11)48(46)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+

> <INCHI_KEY>
XNCZYLCBNZVJPV-KFSSTAEESA-N

> <FORMULA>
C48H72O2

> <MOLECULAR_WEIGHT>
681.102

> <EXACT_MASS>
680.553231558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
89.81733027954786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethyl-5-[(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

> <JCHEM_LOGP>
15.043910814333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.788388230815055

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
229.91990000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyl-5-[(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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -20.005  39.270   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.672  38.500   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338  39.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.672  36.960   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.338  36.190   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.338  34.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004  33.880   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.670  34.650   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.004  32.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.670  31.570   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.670  30.030   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337  29.260   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003  30.030   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.337  27.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003  26.950   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003  25.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669  24.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336  25.410   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669  23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002  20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   41   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₂O₂

Average Mass

681.1020 Da

Monoisotopic Mass

680.55323 Da

IUPAC Name

2,3-dimethyl-5-[(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 Name

2,3-dimethyl-5-[(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

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\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\CC1=CC(=O)C(C)=C(C)C1=O

InChI Identifier

InChI=1S/C48H72O2/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-46-35-47(49)44(10)45(11)48(46)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+

InChI Key

XNCZYLCBNZVJPV-KFSSTAEESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aesculus hippocastanum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenylbenzoquinones. Polyprenylbenzoquinones are compounds containing a polyisoprene chain attached to a quinone 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

Polyprenylbenzoquinones

Alternative Parents

Substituents

Tetraterpenoid
Polyprenylbenzoquinone
Quinone
P-benzoquinone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	15.04	ChemAxon
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	229.92 m³·mol⁻¹	ChemAxon
Polarizability	89.82 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00057328

Chemspider ID

103874130

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101967154

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3-dimethyl-5-[(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 (NP0254912)

MOL for NP0254912 (2,3-dimethyl-5-[(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)

3D MOL for NP0254912 (2,3-dimethyl-5-[(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)

3D SDF for NP0254912 (2,3-dimethyl-5-[(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)

3D-SDF for NP0254912 (2,3-dimethyl-5-[(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)

PDB for NP0254912 (2,3-dimethyl-5-[(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)

3D PDB for NP0254912 (2,3-dimethyl-5-[(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)

SMILES for NP0254912 (2,3-dimethyl-5-[(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)

INCHI for NP0254912 (2,3-dimethyl-5-[(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)

Structure for NP0254912 (2,3-dimethyl-5-[(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)

3D Structure for NP0254912 (2,3-dimethyl-5-[(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)