NP-MRD: Showing NP-Card for 3-hydroxy-n-{1-[(2-{[4-hydroxy-4-(c-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-c-hydroxycarbonimidoyl}-2-methylethyl)-c-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid (NP0285624)

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Record Information

Version

2.0

Created at

2022-09-09 13:52:45 UTC

Updated at

2022-09-09 13:52:45 UTC

NP-MRD ID

NP0285624

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-n-{1-[(2-{[4-hydroxy-4-(c-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-c-hydroxycarbonimidoyl}-2-methylethyl)-c-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid

Description

3-Hydroxy-N-{1-[(2-{[4-hydroxy-4-(C-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}-2-methylethyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid 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. 3-Hydroxy-N-{1-[(2-{[4-hydroxy-4-(C-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}-2-methylethyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261500272D          

 50 49  0  0  0  0            999 V2000
    6.1362   14.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   13.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   13.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   12.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   11.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    8.9052    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  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  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

112111  0  0  0  0  0  0  0  0999 V2000
   -4.6468   -3.5033    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -2.3332    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -1.8945   -0.0532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   -2.7539   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   -3.9856    0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -2.4179   -0.5256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3542   -3.3130   -1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -1.0023   -0.8631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9429   -0.0512   -0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035   -0.7326   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.7166    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -0.7777   -0.2605 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4903   -2.1673   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -0.6938    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658   -0.3191    2.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801   -1.0130    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189   -1.3865    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142   -1.7897   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068   -1.8207   -2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3936   -2.1159   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4898   -2.4552   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7565   -1.7529   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8537   -0.2786   -0.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8665    0.2489   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9992    0.3882    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1311    1.7164    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2213    2.9380   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4278    3.2758   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6580    3.3241    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4331    4.3422    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5270   -1.4118    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3636   -0.2770   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8237   -1.7485    0.7186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9692   -0.9570    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9855    0.4499    1.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8604    0.5221    2.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3399    0.9424    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4190    1.2688   -0.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4785    1.0504    1.4132 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7295    1.4947    0.7497 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.3835    2.6247    1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6601    3.0127    0.7604 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.2897    4.0709    1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4263    3.4070   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7849    4.7589   -1.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9500    2.7170   -1.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5557    0.2217    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4048   -0.5862    1.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4513   -0.0439   -0.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2388   -1.2378   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -3.7896    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -4.2949    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -0.8953   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -2.7984    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -3.1333   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -4.3486   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -3.1126   -2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -0.8383   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575   -0.1871    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    0.3123   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -1.4482   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628   -1.6149    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    0.2425    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -0.0105   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -2.7277   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -1.9951   -1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -2.7102   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495   -0.9007    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -0.8139   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749   -1.2236   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428   -2.8638   -2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7699   -1.4225   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703   -2.1451    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2683   -2.4663   -2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7608   -3.5772   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6323   -2.2066   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0284   -2.0799    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9750   -0.1076   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1779    1.1037   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8653    0.5749   -2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5661   -0.5857   -2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    0.2546   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8835   -0.3073    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373    1.9118    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766    1.6821    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3198    2.9967   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9704    3.8585    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3538    4.3808   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7193    2.7544   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5064    3.5280   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1516    5.3108    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6336    4.0590    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9680   -2.6440    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8852   -1.4592    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1466   -0.9288   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470    1.1060    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4738   -0.3507    2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    0.4082    2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2507    1.4442    2.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4905    0.8488    2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4517    1.7224   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6557    3.4752    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5630    2.3627    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2889    2.1018    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4882    3.6649    2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0695    5.4398   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8008    5.0177   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5568   -2.1134   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9645   -1.1605   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7787   -1.3077    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
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 23 24  1  0
 23 22  1  0
 22 21  1  0
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 18 19  1  0
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 16 14  1  0
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 14 12  1  0
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 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  0
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  6  7  1  0
  6  4  1  0
  4  5  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
 40 47  1  0
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 47 49  1  0
 49 50  1  0
 30 92  1  0
 30 93  1  0
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 28 88  1  0
 28 89  1  0
 27 86  1  0
 27 87  1  0
 26 84  1  0
 26 85  1  0
 25 82  1  0
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 23 78  1  1
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 24 80  1  0
 24 81  1  0
 22 76  1  0
 22 77  1  0
 21 74  1  0
 21 75  1  0
 20 73  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 17 69  1  0
 16 68  1  0
 12 64  1  6
 13 65  1  0
 13 66  1  0
 13 67  1  0
 11 62  1  0
 11 63  1  0
 10 60  1  0
 10 61  1  0
  8 58  1  6
  9 59  1  0
  6 54  1  1
  7 55  1  0
  7 56  1  0
  7 57  1  0
  3 53  1  0
  1 51  1  0
  1 52  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  6
 36 99  1  0
 36100  1  0
 36101  1  0
 39102  1  0
 40103  1  6
 41104  1  0
 41105  1  0
 42106  1  6
 43107  1  0
 45108  1  0
 45109  1  0
 50110  1  0
 50111  1  0
 50112  1  0
M  END


  Mrv1533004261500272D          

 50 49  0  0  0  0            999 V2000
    6.1362   14.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   13.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   13.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   12.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   11.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    8.9052    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  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  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(C)CCC=C(C)C=CC(=O)C(C)CCC(O)C(C)C(=O)NC(=C)C(=O)NCC(C)C(=O)NC(CC(O)C(N)=O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C37H62N4O9/c1-9-10-11-12-14-23(2)15-13-16-24(3)17-19-30(42)25(4)18-20-31(43)27(6)35(47)40-28(7)36(48)39-22-26(5)34(46)41-29(37(49)50-8)21-32(44)33(38)45/h16-17,19,23,25-27,29,31-32,43-44H,7,9-15,18,20-22H2,1-6,8H3,(H2,38,45)(H,39,48)(H,40,47)(H,41,46)

> <INCHI_KEY>
ZTZIEGYSNYKERE-UHFFFAOYSA-N

> <FORMULA>
C37H62N4O9

> <MOLECULAR_WEIGHT>
706.922

> <EXACT_MASS>
706.451679592

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
79.75704075866338

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-carbamoyl-4-hydroxy-2-{3-[2-(3-hydroxy-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienamido)prop-2-enamido]-2-methylpropanamido}butanoate

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
3.476522008999998

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.739068573051004

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.936417286579026

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5201321604721788

> <JCHEM_POLAR_SURFACE_AREA>
214.21999999999997

> <JCHEM_REFRACTIVITY>
193.75550000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-carbamoyl-4-hydroxy-2-{3-[2-(3-hydroxy-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienamido)prop-2-enamido]-2-methylpropanamido}butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      11.454  26.633   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.788  25.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.788  24.323   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.122  23.553   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.122  22.013   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.455  21.243   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.455  19.703   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.122  18.933   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.789  18.933   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.789  17.393   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.123  16.623   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.123  15.083   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.789  14.313   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.456  14.313   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      20.790  10.463   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.124  14.313   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      26.125  10.463   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.458  14.313   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      28.792  10.463   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      30.126  12.773   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.459  10.463   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      32.793  14.313   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      34.127  12.003   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.794  10.463   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      38.128  14.313   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      39.462  12.003   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      43.463  14.313   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      46.130  12.773   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      44.796  10.463   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      40.795  14.313   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      42.129  15.083   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      39.462  15.083   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      39.462  16.623   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   40   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxy-N-{1-[(2-{[4-hydroxy-4-(C-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}-2-methylethyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidate	Generator

Chemical Formula

C₃₇H₆₂N₄O₉

Average Mass

706.9220 Da

Monoisotopic Mass

706.45168 Da

IUPAC Name

methyl 4-carbamoyl-4-hydroxy-2-{3-[2-(3-hydroxy-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienamido)prop-2-enamido]-2-methylpropanamido}butanoate

Traditional Name

methyl 4-carbamoyl-4-hydroxy-2-{3-[2-(3-hydroxy-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienamido)prop-2-enamido]-2-methylpropanamido}butanoate

CAS Registry Number

Not Available

SMILES

CCCCCCC(C)CCC=C(C)C=CC(=O)C(C)CCC(O)C(C)C(=O)NC(=C)C(=O)NCC(C)C(=O)NC(CC(O)C(N)=O)C(=O)OC

InChI Identifier

InChI=1S/C37H62N4O9/c1-9-10-11-12-14-23(2)15-13-16-24(3)17-19-30(42)25(4)18-20-31(43)27(6)35(47)40-28(7)36(48)39-22-26(5)34(46)41-29(37(49)50-8)21-32(44)33(38)45/h16-17,19,23,25-27,29,31-32,43-44H,7,9-15,18,20-22H2,1-6,8H3,(H2,38,45)(H,39,48)(H,40,47)(H,41,46)

InChI Key

ZTZIEGYSNYKERE-UHFFFAOYSA-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 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
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Fatty acid ester
Fatty acyl
Acryloyl-group
Alpha,beta-unsaturated ketone
Enone
Methyl ester
Carboxylic acid ester
Secondary alcohol
Ketone
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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	4.52	ALOGPS
logP	3.48	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-0.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	214.22 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	193.76 m³·mol⁻¹	ChemAxon
Polarizability	79.76 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

85057590

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-n-{1-[(2-{[4-hydroxy-4-(c-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-c-hydroxycarbonimidoyl}-2-methylethyl)-c-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid (NP0285624)

MOL for NP0285624 (3-hydroxy-n-{1-[(2-{[4-hydroxy-4-(c-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-c-hydroxycarbonimidoyl}-2-methylethyl)-c-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid)

3D MOL for NP0285624 (3-hydroxy-n-{1-[(2-{[4-hydroxy-4-(c-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-c-hydroxycarbonimidoyl}-2-methylethyl)-c-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid)

3D SDF for NP0285624 (3-hydroxy-n-{1-[(2-{[4-hydroxy-4-(c-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-c-hydroxycarbonimidoyl}-2-methylethyl)-c-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid)

3D-SDF for NP0285624 (3-hydroxy-n-{1-[(2-{[4-hydroxy-4-(c-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-c-hydroxycarbonimidoyl}-2-methylethyl)-c-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid)

PDB for NP0285624 (3-hydroxy-n-{1-[(2-{[4-hydroxy-4-(c-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-c-hydroxycarbonimidoyl}-2-methylethyl)-c-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid)

3D PDB for NP0285624 (3-hydroxy-n-{1-[(2-{[4-hydroxy-4-(c-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-c-hydroxycarbonimidoyl}-2-methylethyl)-c-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid)

SMILES for NP0285624 (3-hydroxy-n-{1-[(2-{[4-hydroxy-4-(c-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-c-hydroxycarbonimidoyl}-2-methylethyl)-c-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid)

INCHI for NP0285624 (3-hydroxy-n-{1-[(2-{[4-hydroxy-4-(c-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-c-hydroxycarbonimidoyl}-2-methylethyl)-c-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid)

Structure for NP0285624 (3-hydroxy-n-{1-[(2-{[4-hydroxy-4-(c-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-c-hydroxycarbonimidoyl}-2-methylethyl)-c-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid)

3D Structure for NP0285624 (3-hydroxy-n-{1-[(2-{[4-hydroxy-4-(c-hydroxycarbonimidoyl)-1-methoxy-1-oxobutan-2-yl]-c-hydroxycarbonimidoyl}-2-methylethyl)-c-hydroxycarbonimidoyl]eth-1-en-1-yl}-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienimidic acid)