NP-MRD: Showing NP-Card for 1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6e,8e,10e,12e,14e,16e,18e)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate (NP0247520)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 09:24:14 UTC

Updated at

2022-09-07 09:24:14 UTC

NP-MRD ID

NP0247520

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6e,8e,10e,12e,14e,16e,18e)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

Description

1-Methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. 1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6e,8e,10e,12e,14e,16e,18e)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate is found in Bixa orellana. 1-Methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231514372D          

 49 48  0  0  0  0            999 V2000
   23.1000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   -0.7145    0.0000 C   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
  3  4  2  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  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  2  0  0  0  0
 19 20  1  0  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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 11 48  1  0  0  0  0
  7 49  1  0  0  0  0
M  END

     RDKit          3D

111110  0  0  0  0  0  0  0  0999 V2000
  -20.5012    3.7230   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7333    2.5138   -0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3565    2.6353   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8767    3.8223   -0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4705    1.5108   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9011    0.1901   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8779   -0.7956   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1174   -2.0995   -1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0358   -1.6430   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6092   -1.1139   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5609   -1.8575   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2140   -1.2524   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1848    0.2148   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1186   -1.9688   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8086   -1.3543   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6834   -2.0691   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3917   -1.4172   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -2.0328   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1787   -3.5030   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891   -1.2099   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874   -1.7115   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -0.9535   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -1.5633   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -3.0308    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -0.8388   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -1.4001   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -0.6387   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    0.5084   -0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -1.1511   -0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159   -0.6849   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361    0.6659    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    1.0534    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054    2.5437    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061    0.1651    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0840   -0.2812    1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3123    0.4012    1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8435    1.5435    1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2257    2.7700    2.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3740    1.6359    1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4601    2.5915    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8474    2.7847    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4079    2.2993   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8463    2.6428   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6645    1.4006   -1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3786    0.0430   -2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4082   -0.5633   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652   -0.8123    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2644   -1.4354    1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8731   -0.5097   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8172    4.6004   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8442    3.9178    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3605    3.6515   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4075    1.6734   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9620    0.1433   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6933   -2.1483   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8770   -2.7555   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9620   -1.4629   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0866   -2.7381   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4735   -0.0285   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6720   -2.9194   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2044    0.5689    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6414    0.7662   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8628    0.4141    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2543   -3.0547   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6362   -0.2828   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7716   -3.1368   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3376   -0.3047   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3232   -3.8913    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0724   -3.9453    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735   -3.8450   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -0.1381   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042   -2.7916   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    0.1339   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -3.4927   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -3.3049    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -3.5480   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    0.1895   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -2.4415    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304   -1.3864    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239   -0.9363   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735    1.4832   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3663    2.9420    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2395    2.7257    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633    3.0995    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    0.6885    2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824   -0.6980    2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1751   -1.2250    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0681   -0.9218    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1740   -0.3474    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9570    3.2246    3.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802    3.4902    1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3467    2.5191    3.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7469    0.6434    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    2.0561    2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7446    2.2688   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0898    3.5768    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4738    3.4298    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8068    3.6621   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5272    2.5162   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1862    1.9590   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5770    1.8629   -2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6516    1.2184   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3077    0.0741   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6716   -0.6095   -2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4278   -0.8453   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6672   -0.7256    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7772   -2.4169    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2111   -1.6116    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4932   -1.4398   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8730   -0.1541   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2107    0.2805    0.3986 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 47 49  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  5 53  1  0
  6 54  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
 10 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 26 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 46105  1  0
 48106  1  0
 48107  1  0
 48108  1  0
 49109  1  0
 49110  1  0
 49111  1  0
M  END


  Mrv1533004231514372D          

 49 48  0  0  0  0            999 V2000
   23.1000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   -0.7145    0.0000 C   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
  3  4  2  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  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  2  0  0  0  0
 19 20  1  0  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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 11 48  1  0  0  0  0
  7 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247520

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C=CC(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H62O4/c1-36(2)18-13-21-39(5)24-14-25-40(6)26-17-29-43(9)34-35-49-45(47)33-31-42(8)28-16-23-38(4)20-12-11-19-37(3)22-15-27-41(7)30-32-44(46)48-10/h11-12,15-16,18-20,22-24,26-28,30-34H,13-14,17,21,25,29,35H2,1-10H3/b12-11+,22-15+,23-16+,32-30?,33-31+,37-19+,38-20+,39-24?,40-26?,41-27?,42-28+,43-34?

> <INCHI_KEY>
DFRROFUPJNRAIP-BANIWAEYSA-N

> <FORMULA>
C45H62O4

> <MOLECULAR_WEIGHT>
666.987

> <EXACT_MASS>
666.464810476

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
84.61764833671953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

> <ALOGPS_LOGP>
9.15

> <JCHEM_LOGP>
12.24909983533333

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5070091426294425

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
224.3480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      43.120  -2.667   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      41.580  -2.667   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      40.810  -1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      41.580   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      39.270  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.500   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.960   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.190   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.650   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.880   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.340   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.570   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.030   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.260   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.720   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.950   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.720   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.410   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.640   8.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.100   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.330   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.100  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.710  12.003   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      17.710   9.336   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.540   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  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      31.570   1.334   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      36.190  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   49                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   48                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   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   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   11                                                            
CONECT   49    7                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

View in JSmol

Synonyms

Value	Source
1-Methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid	Generator

Chemical Formula

C₄₅H₆₂O₄

Average Mass

666.9870 Da

Monoisotopic Mass

666.46481 Da

IUPAC Name

1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

Traditional Name

1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

CAS Registry Number

Not Available

SMILES

COC(=O)C=CC(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

InChI Identifier

InChI=1S/C45H62O4/c1-36(2)18-13-21-39(5)24-14-25-40(6)26-17-29-43(9)34-35-49-45(47)33-31-42(8)28-16-23-38(4)20-12-11-19-37(3)22-15-27-41(7)30-32-44(46)48-10/h11-12,15-16,18-20,22-24,26-28,30-34H,13-14,17,21,25,29,35H2,1-10H3/b12-11+,22-15+,23-16+,32-30?,33-31+,37-19+,38-20+,39-24?,40-26?,41-27?,42-28+,43-34?

InChI Key

DFRROFUPJNRAIP-BANIWAEYSA-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
Bixa orellana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Fatty alcohol ester
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	9.15	ALOGPS
logP	12.25	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	224.35 m³·mol⁻¹	ChemAxon
Polarizability	84.62 Å³	ChemAxon
Number of Rings	0	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6e,8e,10e,12e,14e,16e,18e)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate (NP0247520)

MOL for NP0247520 (1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6e,8e,10e,12e,14e,16e,18e)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate)

3D MOL for NP0247520 (1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6e,8e,10e,12e,14e,16e,18e)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate)

3D SDF for NP0247520 (1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6e,8e,10e,12e,14e,16e,18e)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate)

3D-SDF for NP0247520 (1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6e,8e,10e,12e,14e,16e,18e)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate)

PDB for NP0247520 (1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6e,8e,10e,12e,14e,16e,18e)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate)

3D PDB for NP0247520 (1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6e,8e,10e,12e,14e,16e,18e)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate)

SMILES for NP0247520 (1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6e,8e,10e,12e,14e,16e,18e)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate)

INCHI for NP0247520 (1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6e,8e,10e,12e,14e,16e,18e)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate)

Structure for NP0247520 (1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6e,8e,10e,12e,14e,16e,18e)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate)

3D Structure for NP0247520 (1-methyl 20-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl) (6e,8e,10e,12e,14e,16e,18e)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate)