NP-MRD: Showing NP-Card for Spumigin D (NP0008682)

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Record Information

Version

2.0

Created at

2020-12-09 06:13:02 UTC

Updated at

2021-07-15 17:01:06 UTC

NP-MRD ID

NP0008682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spumigin D

Provided By

NPAtlas

Description

Spumigin D is found in Nodularia. Based on a literature review very few articles have been published on Spumigin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119573D          

 85 87  0  0  0  0            999 V2000
    9.6126   -0.1689    1.3727 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063   -0.9180    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452   -1.4270    2.7078 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7416   -1.1334    0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2185   -0.6211   -0.8924 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3153    0.2829   -1.5989 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0219   -0.0906   -2.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9510   -0.7109   -1.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0676   -2.0665   -0.8597 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2089   -2.2592    0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   -0.5314   -1.9560 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667    0.1815   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    0.7294   -0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    0.3141   -1.9950 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3347    1.5033   -2.9649 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6182    2.6007   -1.9109 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7488    2.1876   -0.7226 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9810   -1.5680    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5080   -0.7045    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
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 30 24  1  0  0  0  0
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M  END

     RDKit          3D

 85 87  0  0  0  0  0  0  0  0999 V2000
    9.6126   -0.1689    1.3727 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063   -0.9180    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452   -1.4270    2.7078 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3153    0.2829   -1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219   -0.0906   -2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510   -0.7109   -1.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6042    2.7124    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509    1.9657    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    2.2804   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    1.7491   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107    3.4469    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340    5.7544    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    8.4360    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    6.9161   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    4.5811   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    0.0019    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438   -3.1804    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932   -1.2652    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -2.4632    3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881   -3.8874    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6254   -5.6001    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6184   -7.0795    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9778   -7.2920    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8318   -3.9582    3.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8237   -2.5355    3.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 21 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 18 14  1  0
 30 24  1  0
 43 37  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  1
  9 55  1  0
  9 56  1  0
 10 57  1  0
 11 58  1  0
 14 59  1  6
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 21 66  1  1
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 25 71  1  0
 26 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 34 77  1  6
 35 78  1  0
 36 79  1  0
 36 80  1  0
 38 81  1  0
 39 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
M  END


  Mrv1652307012119573D          

 85 87  0  0  0  0            999 V2000
    9.6126   -0.1689    1.3727 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063   -0.9180    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452   -1.4270    2.7078 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7416   -1.1334    0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2185   -0.6211   -0.8924 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3153    0.2829   -1.5989 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0219   -0.0906   -2.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9510   -0.7109   -1.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0676   -2.0665   -0.8597 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2089   -2.2592    0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   -0.5314   -1.9560 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667    0.1815   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    0.7294   -0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    0.3141   -1.9950 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3347    1.5033   -2.9649 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6182    2.6007   -1.9109 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7488    2.1876   -0.7226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2584    0.8934   -1.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.1884   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -0.9366   -1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    0.5647    0.4623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2633    1.9628    0.5061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9653    2.3937   -0.7831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3785    3.8012   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977    4.1518   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844    5.5006   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    6.4748   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    7.8284   -0.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271    6.1318   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    4.7930   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345   -0.3422    0.5483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -1.5680    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -2.0369    1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -2.3912    1.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3425   -1.6737    0.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551   -3.1491    2.5024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5928   -3.9683    2.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -5.2469    1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6686   -6.0800    1.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8287   -5.5705    2.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9906   -6.3477    2.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9156   -4.3055    3.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7784   -3.5289    3.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6706    0.8690    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5080   -0.7045    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -1.9004    2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341   -1.3163    3.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1865   -0.0584   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186   -1.4599   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9569    0.7574   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    1.2172   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430   -0.6494   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126    0.9060   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -0.0372   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568   -2.8066   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110   -2.5144   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230   -1.4917    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -1.0151   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -0.6035   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    1.4375   -3.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    1.6101   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784    2.6679   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    3.5411   -2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    2.2996    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    2.9705   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    0.2872    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042    2.7124    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509    1.9657    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    2.2804   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    1.7491   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107    3.4469    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340    5.7544    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    8.4360    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    6.9161   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    4.5811   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    0.0019    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438   -3.1804    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932   -1.2652    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -2.4632    3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881   -3.8874    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6254   -5.6001    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6184   -7.0795    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9778   -7.2920    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8318   -3.9582    3.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8237   -2.5355    3.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 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
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 18 14  1  0  0  0  0
 30 24  1  0  0  0  0
 43 37  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  1  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 58  1  0  0  0  0
 14 59  1  6  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 21 66  1  1  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 34 77  1  6  0  0  0
 35 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 38 81  1  0  0  0  0
 39 82  1  0  0  0  0
 41 83  1  0  0  0  0
 42 84  1  0  0  0  0
 43 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N6O7/c31-30(32)33-15-1-3-21(18-37)34-27(41)25-4-2-16-36(25)29(43)24(14-9-19-5-10-22(38)11-6-19)35-28(42)26(40)17-20-7-12-23(39)13-8-20/h5-8,10-13,21,24-26,37-40H,1-4,9,14-18H2,(H,34,41)(H,35,42)(H4,31,32,33)/t21-,24-,25+,26-/m1/s1

> <INCHI_KEY>
KRNLOYZRJLTDBI-TUJAQADMSA-N

> <FORMULA>
C30H42N6O7

> <MOLECULAR_WEIGHT>
598.701

> <EXACT_MASS>
598.311497716

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.99586077108725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2R)-5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl]-1-[(2R)-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.7227250828030238

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.793511332809565

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.199076225606207

> <JCHEM_PKA_STRONGEST_BASIC>
11.255156353460086

> <JCHEM_POLAR_SURFACE_AREA>
223.82999999999998

> <JCHEM_REFRACTIVITY>
159.48749999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2R)-5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl]-1-[(2R)-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 87  0  0  0  0  0  0  0  0999 V2000
    9.6126   -0.1689    1.3727 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063   -0.9180    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452   -1.4270    2.7078 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7416   -1.1334    0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2185   -0.6211   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153    0.2829   -1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219   -0.0906   -2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510   -0.7109   -1.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0676   -2.0665   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -2.2592    0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   -0.5314   -1.9560 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667    0.1815   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    0.7294   -0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    0.3141   -1.9950 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3347    1.5033   -2.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    2.6007   -1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    2.1876   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584    0.8934   -1.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.1884   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -0.9366   -1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2633    1.9628    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    2.3937   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5977    4.1518   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844    5.5006   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    6.4748   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    7.8284   -0.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271    6.1318   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    4.7930   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345   -0.3422    0.5483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -1.5680    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -2.0369    1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -2.3912    1.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3425   -1.6737    0.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551   -3.1491    2.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5928   -3.9683    2.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -5.2469    1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6686   -6.0800    1.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8287   -5.5705    2.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9906   -6.3477    2.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9156   -4.3055    3.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7784   -3.5289    3.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6706    0.8690    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5080   -0.7045    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -1.9004    2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341   -1.3163    3.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1865   -0.0584   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186   -1.4599   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9569    0.7574   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    1.2172   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430   -0.6494   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126    0.9060   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -0.0372   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568   -2.8066   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110   -2.5144   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230   -1.4917    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -1.0151   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -0.6035   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    1.4375   -3.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    1.6101   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784    2.6679   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    3.5411   -2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    2.2996    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    2.9705   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    0.2872    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042    2.7124    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509    1.9657    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    2.2804   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    1.7491   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107    3.4469    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340    5.7544    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    8.4360    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    6.9161   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    4.5811   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    0.0019    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438   -3.1804    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932   -1.2652    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -2.4632    3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881   -3.8874    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6254   -5.6001    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6184   -7.0795    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9778   -7.2920    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8318   -3.9582    3.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8237   -2.5355    3.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 21 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 18 14  1  0
 30 24  1  0
 43 37  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  1
  9 55  1  0
  9 56  1  0
 10 57  1  0
 11 58  1  0
 14 59  1  6
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 21 66  1  1
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 25 71  1  0
 26 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 34 77  1  6
 35 78  1  0
 36 79  1  0
 36 80  1  0
 38 81  1  0
 39 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  N   UNK     0       9.613  -0.169   1.373  0.00  0.00           N+0
HETATM    2  C   UNK     0       8.406  -0.918   1.442  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.945  -1.427   2.708  0.00  0.00           N+0
HETATM    4  N   UNK     0       7.742  -1.133   0.362  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.219  -0.621  -0.892  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.315   0.283  -1.599  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.022  -0.091  -2.178  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.951  -0.711  -1.427  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.068  -2.067  -0.860  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.209  -2.259   0.242  0.00  0.00           O+0
HETATM   11  N   UNK     0       3.610  -0.531  -1.956  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.567   0.182  -1.374  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.826   0.729  -0.243  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.239   0.314  -1.995  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.335   1.503  -2.965  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.618   2.601  -1.911  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.749   2.188  -0.723  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.258   0.893  -1.058  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.864   0.188  -0.619  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.161  -0.937  -1.180  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.809   0.565   0.462  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.263   1.963   0.506  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.965   2.394  -0.783  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.378   3.801  -0.728  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.598   4.152  -0.206  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.984   5.501  -0.165  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.149   6.475  -0.644  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.512   7.828  -0.613  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.927   6.132  -1.168  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.547   4.793  -1.208  0.00  0.00           C+0
HETATM   31  N   UNK     0      -2.934  -0.342   0.548  0.00  0.00           N+0
HETATM   32  C   UNK     0      -2.981  -1.568   1.199  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.980  -2.037   1.807  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.209  -2.391   1.209  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.343  -1.674   0.921  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.355  -3.149   2.502  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.593  -3.968   2.510  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.575  -5.247   1.968  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.669  -6.080   1.943  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.829  -5.571   2.501  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.991  -6.348   2.517  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.916  -4.306   3.057  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.778  -3.529   3.045  0.00  0.00           C+0
HETATM   44  H   UNK     0       9.671   0.869   1.314  0.00  0.00           H+0
HETATM   45  H   UNK     0      10.508  -0.705   1.383  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.031  -1.900   2.770  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.534  -1.316   3.550  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.187  -0.058  -0.649  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.619  -1.460  -1.537  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.957   0.757  -2.459  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.214   1.217  -0.937  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.243  -0.649  -3.157  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.613   0.906  -2.619  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.876  -0.037  -0.448  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.557  -2.807  -1.632  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.011  -2.514  -0.713  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.323  -1.492   0.842  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.450  -1.015  -2.879  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.912  -0.604  -2.457  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.190   1.438  -3.634  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.347   1.610  -3.413  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.678   2.668  -1.675  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.272   3.541  -2.381  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.239   2.300   0.245  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.065   2.970  -0.721  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.198   0.287   1.405  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.604   2.712   0.926  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.151   1.966   1.258  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.239   2.280  -1.627  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.824   1.749  -0.986  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.311   3.447   0.194  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.934   5.754   0.244  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.309   8.436   0.156  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.293   6.916  -1.537  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.579   4.581  -1.633  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.810   0.002   0.038  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.144  -3.180   0.385  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.693  -1.265   1.777  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.291  -2.463   3.366  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.488  -3.887   2.501  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.625  -5.600   1.538  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.618  -7.080   1.507  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.978  -7.292   2.116  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.832  -3.958   3.476  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.824  -2.535   3.474  0.00  0.00           H+0
CONECT    1    2   44   45                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   46   47                                                  
CONECT    4    2    5                                                       
CONECT    5    4    6   48   49                                             
CONECT    6    5    7   50   51                                             
CONECT    7    6    8   52   53                                             
CONECT    8    7    9   11   54                                             
CONECT    9    8   10   55   56                                             
CONECT   10    9   57                                                       
CONECT   11    8   12   58                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18   59                                             
CONECT   15   14   16   60   61                                             
CONECT   16   15   17   62   63                                             
CONECT   17   16   18   64   65                                             
CONECT   18   17   19   14                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   31   66                                             
CONECT   22   21   23   67   68                                             
CONECT   23   22   24   69   70                                             
CONECT   24   23   25   30                                                  
CONECT   25   24   26   71                                                  
CONECT   26   25   27   72                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   73                                                       
CONECT   29   27   30   74                                                  
CONECT   30   29   24   75                                                  
CONECT   31   21   32   76                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   77                                             
CONECT   35   34   78                                                       
CONECT   36   34   37   79   80                                             
CONECT   37   36   38   43                                                  
CONECT   38   37   39   81                                                  
CONECT   39   38   40   82                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   83                                                       
CONECT   42   40   43   84                                                  
CONECT   43   42   37   85                                                  
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  174    0
END

RDKit          3D

85 87  0  0  0  0  0  0  0  0999 V2000
    9.6126   -0.1689    1.3727 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063   -0.9180    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452   -1.4270    2.7078 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7416   -1.1334    0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2185   -0.6211   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153    0.2829   -1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219   -0.0906   -2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510   -0.7109   -1.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0676   -2.0665   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -2.2592    0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   -0.5314   -1.9560 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667    0.1815   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    0.7294   -0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    0.3141   -1.9950 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3347    1.5033   -2.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    2.6007   -1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    2.1876   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584    0.8934   -1.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.1884   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -0.9366   -1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    0.5647    0.4623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2633    1.9628    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    2.3937   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    3.8012   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977    4.1518   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844    5.5006   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    6.4748   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    7.8284   -0.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271    6.1318   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    4.7930   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345   -0.3422    0.5483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -1.5680    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -2.0369    1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -2.3912    1.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3425   -1.6737    0.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551   -3.1491    2.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5928   -3.9683    2.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -5.2469    1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6686   -6.0800    1.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8287   -5.5705    2.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9906   -6.3477    2.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9156   -4.3055    3.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7784   -3.5289    3.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6706    0.8690    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5080   -0.7045    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1865   -0.0584   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186   -1.4599   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9569    0.7574   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    1.2172   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430   -0.6494   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126    0.9060   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -0.0372   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568   -2.8066   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110   -2.5144   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230   -1.4917    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -1.0151   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -0.6035   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    1.4375   -3.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    1.6101   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784    2.6679   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    3.5411   -2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    2.2996    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    2.9705   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    0.2872    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042    2.7124    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509    1.9657    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    2.2804   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    1.7491   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107    3.4469    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340    5.7544    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    8.4360    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    6.9161   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    4.5811   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    0.0019    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438   -3.1804    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932   -1.2652    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -2.4632    3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881   -3.8874    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6254   -5.6001    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6184   -7.0795    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9778   -7.2920    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8318   -3.9582    3.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8237   -2.5355    3.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
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 12 14  1  0
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 15 16  1  0
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 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 27 28  1  0
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 18 14  1  0
 30 24  1  0
 43 37  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
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  7 52  1  0
  7 53  1  0
  8 54  1  1
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 14 59  1  6
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 31 76  1  0
 34 77  1  6
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 39 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-N-(5-Carbamimidamido-1-hydroxypentan-2-yl)-1-[(2R)-2-{[(2R)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboximidate	Generator

Chemical Formula

C₃₀H₄₂N₆O₇

Average Mass

598.7010 Da

Monoisotopic Mass

598.31150 Da

IUPAC Name

(2S)-N-[(2R)-5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl]-1-[(2R)-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide

Traditional Name

(2S)-N-[(2R)-5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl]-1-[(2R)-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

NC(N)=NCCCC(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC1=CC=C(O)C=C1)NC(=O)[C@H](O)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C30H42N6O7/c31-30(32)33-15-1-3-21(18-37)34-27(41)25-4-2-16-36(25)29(43)24(14-9-19-5-10-22(38)11-6-19)35-28(42)26(40)17-20-7-12-23(39)13-8-20/h5-8,10-13,21,24-26,37-40H,1-4,9,14-18H2,(H,34,41)(H,35,42)(H4,31,32,33)/t21?,24-,25+,26-/m1/s1

InChI Key

KRNLOYZRJLTDBI-TUJAQADMSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Nodularia	NPAtlas	19691450

Chemical Taxonomy

Classification

Not classified

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	0.33	ALOGPS
logP	-0.72	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	11.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.83 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	159.49 m³·mol⁻¹	ChemAxon
Polarizability	65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA028714

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64868961

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684744

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Spumigin D (NP0008682)

MOL for NP0008682 (Spumigin D)

3D MOL for NP0008682 (Spumigin D)

3D SDF for NP0008682 (Spumigin D)

3D-SDF for NP0008682 (Spumigin D)

PDB for NP0008682 (Spumigin D)

3D PDB for NP0008682 (Spumigin D)

SMILES for NP0008682 (Spumigin D)

INCHI for NP0008682 (Spumigin D)

Structure for NP0008682 (Spumigin D)

3D Structure for NP0008682 (Spumigin D)