NP-MRD: Showing NP-Card for 2-[(2e,6e,10e,14e,18e,22e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]naphthalene-1,4-dione (NP0142132)

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Record Information

Version

2.0

Created at

2022-09-01 20:36:10 UTC

Updated at

2022-09-01 20:36:10 UTC

NP-MRD ID

NP0142132

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2e,6e,10e,14e,18e,22e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]naphthalene-1,4-dione

Description

Demethylmenaquinone-7 belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Demethylmenaquinone-7 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 08091208232D          

 53 54  0  0  0  0            999 V2000
   13.5749   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   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
   11.4315   15.6750    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   13.2000    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   10.7250    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    8.2500    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    5.7750    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    2.1434    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    0.8250    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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 16  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
 32 31  1  0  0  0  0
 34  1  1  0  0  0  0
 34  2  1  0  0  0  0
 34 17  2  0  0  0  0
 35  3  1  0  0  0  0
 35 18  1  0  0  0  0
 35 19  2  0  0  0  0
 36  4  1  0  0  0  0
 36 20  1  0  0  0  0
 36 21  2  0  0  0  0
 37  5  1  0  0  0  0
 37 22  1  0  0  0  0
 37 23  2  0  0  0  0
 38  6  1  0  0  0  0
 38 24  1  0  0  0  0
 38 25  2  0  0  0  0
 39  7  1  0  0  0  0
 39 26  1  0  0  0  0
 39 27  2  0  0  0  0
 40  8  1  0  0  0  0
 40 28  1  0  0  0  0
 40 31  2  0  0  0  0
 41 32  1  0  0  0  0
 41 33  2  0  0  0  0
 42 29  2  0  0  0  0
 43 30  2  0  0  0  0
 43 42  1  0  0  0  0
 44 33  1  0  0  0  0
 44 42  1  0  0  0  0
 45 41  1  0  0  0  0
 45 43  1  0  0  0  0
 46 44  2  0  0  0  0
 47 45  2  0  0  0  0
 48 19  1  0  0  0  0
 49 21  1  0  0  0  0
 50 23  1  0  0  0  0
 51 25  1  0  0  0  0
 52 27  1  0  0  0  0
 53 31  1  0  0  0  0
M  END

     RDKit          3D

109110  0  0  0  0  0  0  0  0999 V2000
   16.2099    1.0466   -2.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8263    0.6767   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8248    0.0967   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5623    0.8551   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2100    0.4776    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2174   -0.5804    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8584   -0.2789   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6513   -0.1224   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8201   -0.2054    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.0123    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9517    1.3225    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5126    1.5312    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031    2.7843    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580    0.6402    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    0.9540    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -0.0307    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435    0.0758    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    1.3393    1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -0.9540    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.7920    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -1.0272   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344   -0.8080    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -1.7070    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    0.1775   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    0.4235   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    0.6997   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425    0.8709   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624    1.9262    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7239    0.0751   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4011   -1.2142    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7008   -1.4140    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.8592   -1.9208    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.3204    1.0426   -2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1908    1.2108   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5739    0.3059   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9421    1.3848   -0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3105    0.8386   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0631    2.1217   -3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6594    0.4758   -3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6307   -0.9654   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9136    0.7244    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8250    0.1449   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8820    1.2940   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8246    1.4219    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9912    0.8213   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    0.0746    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871   -1.0586    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    1.7915    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648    2.0640    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    1.1727    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -1.8608    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1527    0.0816    2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8940   -1.6773    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.9204   -0.2302   -3.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.6096    2.1235   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  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
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 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
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M  END


  Mrv0541 08091208232D          

 53 54  0  0  0  0            999 V2000
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   14.2894   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    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   10.7250    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    8.2500    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    5.7750    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    2.1434    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    0.8250    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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 16  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
 32 31  1  0  0  0  0
 34  1  1  0  0  0  0
 34  2  1  0  0  0  0
 34 17  2  0  0  0  0
 35  3  1  0  0  0  0
 35 18  1  0  0  0  0
 35 19  2  0  0  0  0
 36  4  1  0  0  0  0
 36 20  1  0  0  0  0
 36 21  2  0  0  0  0
 37  5  1  0  0  0  0
 37 22  1  0  0  0  0
 37 23  2  0  0  0  0
 38  6  1  0  0  0  0
 38 24  1  0  0  0  0
 38 25  2  0  0  0  0
 39  7  1  0  0  0  0
 39 26  1  0  0  0  0
 39 27  2  0  0  0  0
 40  8  1  0  0  0  0
 40 28  1  0  0  0  0
 40 31  2  0  0  0  0
 41 32  1  0  0  0  0
 41 33  2  0  0  0  0
 42 29  2  0  0  0  0
 43 30  2  0  0  0  0
 43 42  1  0  0  0  0
 44 33  1  0  0  0  0
 44 42  1  0  0  0  0
 45 41  1  0  0  0  0
 45 43  1  0  0  0  0
 46 44  2  0  0  0  0
 47 45  2  0  0  0  0
 48 19  1  0  0  0  0
 49 21  1  0  0  0  0
 50 23  1  0  0  0  0
 51 25  1  0  0  0  0
 52 27  1  0  0  0  0
 53 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142132

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=O)C2=CC=CC=C2C1=O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H62O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33H,11-16,18,20,22,24,26,28,32H2,1-8H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-31+

> <INCHI_KEY>
GJIGVPBRJFOUGD-SSQLMYNASA-N

> <FORMULA>
C45H62O2

> <MOLECULAR_WEIGHT>
634.9726

> <EXACT_MASS>
634.474981228

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
80.8204630202624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
9.62

> <JCHEM_LOGP>
13.063299699999998

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.479467468970551

> <JCHEM_PKA_STRONGEST_BASIC>
-7.173838499261718

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
212.5575

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]naphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   34                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8   40                                                            
CONECT    9   10   29                                                       
CONECT   10    9   30                                                       
CONECT   11   17   18                                                       
CONECT   12   19   20                                                       
CONECT   13   21   22                                                       
CONECT   14   23   24                                                       
CONECT   15   25   26                                                       
CONECT   16   27   28                                                       
CONECT   17   11   34                                                       
CONECT   18   11   35                                                       
CONECT   19   12   35   48                                                  
CONECT   20   12   36                                                       
CONECT   21   13   36   49                                                  
CONECT   22   13   37                                                       
CONECT   23   14   37   50                                                  
CONECT   24   14   38                                                       
CONECT   25   15   38   51                                                  
CONECT   26   15   39                                                       
CONECT   27   16   39   52                                                  
CONECT   28   16   40                                                       
CONECT   29    9   42                                                       
CONECT   30   10   43                                                       
CONECT   31   32   40   53                                                  
CONECT   32   31   41                                                       
CONECT   33   41   44                                                       
CONECT   34    1    2   17                                                  
CONECT   35    3   18   19                                                  
CONECT   36    4   20   21                                                  
CONECT   37    5   22   23                                                  
CONECT   38    6   24   25                                                  
CONECT   39    7   26   27                                                  
CONECT   40    8   28   31                                                  
CONECT   41   32   33   45                                                  
CONECT   42   29   43   44                                                  
CONECT   43   30   42   45                                                  
CONECT   44   33   42   46                                                  
CONECT   45   41   43   47                                                  
CONECT   46   44                                                            
CONECT   47   45                                                            
CONECT   48   19                                                            
CONECT   49   21                                                            
CONECT   50   23                                                            
CONECT   51   25                                                            
CONECT   52   27                                                            
CONECT   53   31                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₂O₂

Average Mass

634.9726 Da

Monoisotopic Mass

634.47498 Da

IUPAC Name

2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-1,4-dihydronaphthalene-1,4-dione

Traditional Name

2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]naphthalene-1,4-dione

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=O)C2=CC=CC=C2C1=O)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C45H62O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33H,11-16,18,20,22,24,26,28,32H2,1-8H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-31+

InChI Key

GJIGVPBRJFOUGD-SSQLMYNASA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Menaquinone
Naphthoquinone
Naphthalene
Aryl ketone
Quinone
Benzenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	9.62	ALOGPS
logP	13.06	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	-7.2	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	20	ChemAxon
Refractivity	212.56 m³·mol⁻¹	ChemAxon
Polarizability	80.82 Å³	ChemAxon
Number of Rings	2	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

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

25244494

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(2e,6e,10e,14e,18e,22e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]naphthalene-1,4-dione (NP0142132)

MOL for NP0142132 (2-[(2e,6e,10e,14e,18e,22e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]naphthalene-1,4-dione)

3D MOL for NP0142132 (2-[(2e,6e,10e,14e,18e,22e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]naphthalene-1,4-dione)

3D SDF for NP0142132 (2-[(2e,6e,10e,14e,18e,22e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]naphthalene-1,4-dione)

3D-SDF for NP0142132 (2-[(2e,6e,10e,14e,18e,22e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]naphthalene-1,4-dione)

PDB for NP0142132 (2-[(2e,6e,10e,14e,18e,22e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]naphthalene-1,4-dione)

3D PDB for NP0142132 (2-[(2e,6e,10e,14e,18e,22e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]naphthalene-1,4-dione)

SMILES for NP0142132 (2-[(2e,6e,10e,14e,18e,22e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]naphthalene-1,4-dione)

INCHI for NP0142132 (2-[(2e,6e,10e,14e,18e,22e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]naphthalene-1,4-dione)

Structure for NP0142132 (2-[(2e,6e,10e,14e,18e,22e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]naphthalene-1,4-dione)

3D Structure for NP0142132 (2-[(2e,6e,10e,14e,18e,22e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]naphthalene-1,4-dione)