NP-MRD: Showing NP-Card for 2-amino-3-methoxy-6-methyl-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 (NP0164549)

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Record Information

Version

2.0

Created at

2022-09-02 23:27:01 UTC

Updated at

2022-09-02 23:27:01 UTC

NP-MRD ID

NP0164549

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-3-methoxy-6-methyl-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

Rhodoquinone 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. Based on a literature review very few articles have been published on Rhodoquinone 8.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201272D          

 52 52  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    2.1434    1.2375    0.0000 N   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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460  -18.5625    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 10 51  1  0  0  0  0
  3 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END

     RDKit          3D

125125  0  0  0  0  0  0  0  0999 V2000
   14.9514    1.9884    1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8714    1.2967    1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708    1.8388    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5989    2.0987   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9821    1.8359   -1.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7368    2.6634   -1.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1994    2.9275   -3.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2969    2.9483   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4668    3.5386   -2.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7581    2.6910   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3338    2.9571   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6355    1.7190    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4906    1.3892   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409    2.4068   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424    0.1416   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4893   -0.8814    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051   -2.0832    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224   -2.8889    1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784   -2.5483    2.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109   -4.0357    1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -4.1206    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -3.0318    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -2.2720    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -2.3841    3.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -1.2138    2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350   -1.1123    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    0.0332    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602   -0.1198    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -1.4868    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    1.0961    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416    1.3560   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    0.3115   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   -0.2370   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655    0.1891   -2.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814   -1.2113   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6659   -1.5501   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578   -0.5031    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7915   -0.7150    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3938   -1.9757   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5461    0.3341    1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6755    0.9746    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7831    0.0876    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2653   -0.0983   -1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6468    0.6508   -2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3920   -1.0471   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6195   -0.3318   -1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9810    0.6883   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1225    0.7943   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3882    1.8760    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2212   -0.1632   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6495    2.1167    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1503    1.8683    1.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7463    2.2647    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5386    2.9860    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    1.4426    2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6393    2.6215   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3556    0.8660   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1174    3.7668   -3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3417    3.6899    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9056    3.4923   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0620    1.0023    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4790    2.4141   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7838   -0.4630    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158   -1.1649   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736   -2.2746   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4298   -1.6955    3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9367   -3.4299    3.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7525   -2.3207    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548   -4.2497    3.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4627   -4.9578    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -5.1246    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -4.2492   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188   -2.8327    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134   -3.3846    3.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574   -2.0371    3.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -1.7152    4.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077   -0.2254    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -1.2615    2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -2.0497    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -0.7906   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    1.0512    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3140   -1.8516   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -2.2404    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    2.0090    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    1.0514    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    2.3442    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943    1.4727   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1190    1.2661   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -0.0637   -2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387   -0.4171   -3.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081   -2.1697   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5107   -0.8820   -2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3092   -2.4581   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -2.0101    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0550    0.4569    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2470   -2.1814   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4800   -1.9412    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0186   -2.8794    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8573    1.1810    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9143   -0.0419    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2867    1.5812   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46118  1  0
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 49120  1  0
 49121  1  0
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 50123  1  0
 50124  1  0
 50125  1  0
M  END


  Mrv1652309032201272D          

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   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7171  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460  -18.5625    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 10 51  1  0  0  0  0
  3 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0164549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(N)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H73NO3/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)46(50)45(49)48(52-11)47(44)51/h19,21,23,25,27,29,31,33H,12-18,20,22,24,26,28,30,32,34,49H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+

> <INCHI_KEY>
RIFUPEQLSAGHOT-WDXILIIOSA-N

> <FORMULA>
C48H73NO3

> <MOLECULAR_WEIGHT>
712.116

> <EXACT_MASS>
711.559045215

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
92.13613376245931

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-methoxy-6-methyl-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

> <ALOGPS_LOGP>
9.16

> <JCHEM_LOGP>
13.086691440666666

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.556422091848315

> <JCHEM_PKA_STRONGEST_BASIC>
-4.980608212637495

> <JCHEM_POLAR_SURFACE_AREA>
69.39

> <JCHEM_REFRACTIVITY>
235.90630000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-methoxy-6-methyl-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                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.338 -28.490   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -17.338 -30.030   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.672 -30.800   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -20.005 -30.030   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -18.672 -32.340   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -20.005 -33.110   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -20.005 -34.650   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -21.339 -35.420   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -21.339 -36.960   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -22.673 -34.650   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   51                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   10    3   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₃NO₃

Average Mass

712.1160 Da

Monoisotopic Mass

711.55905 Da

IUPAC Name

2-amino-3-methoxy-6-methyl-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-amino-3-methoxy-6-methyl-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

COC1=C(N)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O

InChI Identifier

InChI=1S/C48H73NO3/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)46(50)45(49)48(52-11)47(44)51/h19,21,23,25,27,29,31,33H,12-18,20,22,24,26,28,30,32,34,49H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+

InChI Key

RIFUPEQLSAGHOT-WDXILIIOSA-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 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

Polyterpenoid
Polyprenylbenzoquinone
P-benzoquinone
Quinone
Vinylogous amide
Vinylogous ester
Cyclic ketone
Ketone
Enamine
Organic oxide
Primary amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Hydrocarbon derivative
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	9.16	ALOGPS
logP	13.09	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	19.56	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.39 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	235.91 m³·mol⁻¹	ChemAxon
Polarizability	92.14 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

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

101918129

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-3-methoxy-6-methyl-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 (NP0164549)

MOL for NP0164549 (2-amino-3-methoxy-6-methyl-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 NP0164549 (2-amino-3-methoxy-6-methyl-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 NP0164549 (2-amino-3-methoxy-6-methyl-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 NP0164549 (2-amino-3-methoxy-6-methyl-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 NP0164549 (2-amino-3-methoxy-6-methyl-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 NP0164549 (2-amino-3-methoxy-6-methyl-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 NP0164549 (2-amino-3-methoxy-6-methyl-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 NP0164549 (2-amino-3-methoxy-6-methyl-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 NP0164549 (2-amino-3-methoxy-6-methyl-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 NP0164549 (2-amino-3-methoxy-6-methyl-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)