NP-MRD: Showing NP-Card for Schulzeine B (NP0077136)

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Record Information

Version

2.0

Created at

2022-04-28 22:17:43 UTC

Updated at

2022-04-28 22:17:43 UTC

NP-MRD ID

NP0077136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Schulzeine B

Description

(14S,17S,18S)-N-[(3S,11bS)-9,11-dihydroxy-4-oxo-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-3-yl]-14,17,18-tris(sulfooxy)octacosanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Schulzeine B is found in Penares schulzei. Based on a literature review very few articles have been published on (14S,17S,18S)-N-[(3S,11bS)-9,11-dihydroxy-4-oxo-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-3-yl]-14,17,18-tris(sulfooxy)octacosanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200172D          

 62 64  0  0  1  0            999 V2000
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   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
    1.4289    1.6500    0.0000 O   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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019    3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8769    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7335    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5585    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440    3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
  9 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
  8 16  1  0  0  0  0
 14 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 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
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 36 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 35 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  2  0  0  0  0
 53 56  1  0  0  0  0
 32 57  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  2  0  0  0  0
 58 61  1  0  0  0  0
  2 62  1  0  0  0  0
M  END

     RDKit          3D

132134  0  0  0  0  0  0  0  0999 V2000
  -12.6731   -1.8465    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8312   -0.3490    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9872    0.2830    1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5219   -0.0774    1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0113    0.3894    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1116    1.8992    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6180    2.3327   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2214    2.1266   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1078    2.8195   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7114    2.6893    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757    1.3782    1.1686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9492    1.5894    2.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8404    0.7134    3.5974 S   0  0  1  0  0  6  0  0  0  0  0  0
   -5.9192    0.3132    4.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8809    1.6548    4.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5571   -0.6383    2.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    0.8554    0.5090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5799   -0.3492    1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402   -1.0880    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5386   -1.7918   -0.4273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4055   -2.5474   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -1.9721   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -1.3196   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1749   -2.5352   -2.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9730   -0.0649   -3.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    0.2945   -2.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245   -0.4597   -2.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4553    1.9736   -0.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1692    1.8961    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2805    2.3850    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6473    1.8938    1.0769 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4397    1.3958    2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0224    2.3101    3.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8851    3.6593    2.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7732    1.8351    4.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9499    0.4936    4.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7042    0.0651    5.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3555   -0.3822    3.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3410    2.5066   -0.6754 S   0  0  1  0  0  6  0  0  0  0  0  0
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  -12.5836   -2.1481    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3418   -2.6243   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5569   -2.8471   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -1.2624   -2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -0.3116   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -1.8895    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.0615   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -0.3791   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -1.5344   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -2.4716   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -3.3127   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -3.8670   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538   -3.3825    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526   -1.8069    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265   -1.5812   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   -0.9455   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188   -3.7930   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884   -3.2412   -2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888   -2.2045   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502   -3.4703   -3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602   -1.6694   -4.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797   -1.5104   -4.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    0.1985   -2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684    0.5758   -4.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333    1.9086   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584    3.0316   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289    2.3778    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217    0.7986    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650    3.4933    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    2.0079    2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2146    2.7863    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3895    4.0964    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2425    2.5448    4.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2612   -0.1004    6.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4773   -1.4421    3.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4759   -1.9098    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9159   -0.9880    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3751   -0.1121    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9581   -1.0452   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -0.7426   -3.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362    2.4546   -2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 13 12  1  6
 13 16  1  0
 13 14  2  0
 13 15  2  0
 11 17  1  0
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 50 51  1  0
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 54 53  1  1
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 17 58  1  0
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 39122  1  6
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 45125  1  0
 43124  1  0
 42123  1  0
 57131  1  0
 62132  1  0
M  END


  Mrv1652304292200172D          

 62 64  0  0  1  0            999 V2000
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   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019    3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8769    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7335    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5585    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8440    3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
  9 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
  8 16  1  0  0  0  0
 14 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 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
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 36 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 35 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  2  0  0  0  0
 53 56  1  0  0  0  0
 32 57  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  2  0  0  0  0
 58 61  1  0  0  0  0
  2 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC[C@H](OS(O)(=O)=O)[C@H](CC[C@H](CCCCCCCCCCCCC(=O)N[C@H]1CC[C@@H]2N(CCC3=CC(O)=CC(O)=C23)C1=O)OS(O)(=O)=O)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H70N2O16S3/c1-2-3-4-5-6-12-15-18-21-37(58-61(51,52)53)38(59-62(54,55)56)26-23-33(57-60(48,49)50)20-17-14-11-9-7-8-10-13-16-19-22-39(46)42-34-24-25-35-40-31(27-28-43(35)41(34)47)29-32(44)30-36(40)45/h29-30,33-35,37-38,44-45H,2-28H2,1H3,(H,42,46)(H,48,49,50)(H,51,52,53)(H,54,55,56)/t33-,34-,35-,37-,38-/m0/s1

> <INCHI_KEY>
AQPLHNTYYAMOII-IPAVHTEYSA-N

> <FORMULA>
C41H70N2O16S3

> <MOLECULAR_WEIGHT>
943.19

> <EXACT_MASS>
942.388747704

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
102.34942565763245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(13S,16S,17S)-1-{[(3S,11bS)-9,11-dihydroxy-4-oxo-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-3-yl]carbamoyl}-16,17-bis(sulfooxy)heptacosan-13-yl]oxy}sulfonic acid

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
2.959042542816504

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.957676523984511

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4398676397512604

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0374212507036655

> <JCHEM_POLAR_SURFACE_AREA>
280.66999999999996

> <JCHEM_REFRACTIVITY>
230.23110000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(13S,16S,17S)-1-{[(3S,11bS)-9,11-dihydroxy-4-oxo-1H,2H,3H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-3-yl]carbamoyl}-16,17-bis(sulfooxy)heptacosan-13-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.667   4.620   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.340   5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.007   5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.675   5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.342   5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      36.009   5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.343   4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      38.677   5.390   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      25.340   6.930   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      26.674   7.700   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      27.444   6.366   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      25.904   9.034   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      28.007   8.470   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      24.006   3.080   0.000  0.00  0.00           O+0
HETATM   53  S   UNK     0      22.673   2.310   0.000  0.00  0.00           S+0
HETATM   54  O   UNK     0      21.903   3.644   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      23.443   0.976   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      21.339   1.540   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      20.005   6.930   0.000  0.00  0.00           O+0
HETATM   58  S   UNK     0      21.339   7.700   0.000  0.00  0.00           S+0
HETATM   59  O   UNK     0      22.109   6.366   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      20.569   9.034   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      22.673   8.470   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   62                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   16                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    4                                                       
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15    8                                                       
CONECT   17   14   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                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   57                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   52                                                  
CONECT   36   35   37   47                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   36   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48                                                            
CONECT   52   35   53                                                       
CONECT   53   52   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53                                                            
CONECT   57   32   58                                                       
CONECT   58   57   59   60   61                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58                                                            
CONECT   62    2                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

View in JSmol

Synonyms

Value	Source
(14S,17S,18S)-N-[(3S,11BS)-9,11-Dihydroxy-4-oxo-1H,2H,3H,4H,6H,7H,11BH-pyrido[2,1-a]isoquinolin-3-yl]-14,17,18-tris(sulfooxy)octacosanimidate	Generator
(14S,17S,18S)-N-[(3S,11BS)-9,11-Dihydroxy-4-oxo-1H,2H,3H,4H,6H,7H,11BH-pyrido[2,1-a]isoquinolin-3-yl]-14,17,18-tris(sulphooxy)octacosanimidate	Generator
(14S,17S,18S)-N-[(3S,11BS)-9,11-Dihydroxy-4-oxo-1H,2H,3H,4H,6H,7H,11BH-pyrido[2,1-a]isoquinolin-3-yl]-14,17,18-tris(sulphooxy)octacosanimidic acid	Generator

Chemical Formula

C₄₁H₇₀N₂O₁₆S₃

Average Mass

943.1900 Da

Monoisotopic Mass

942.38875 Da

IUPAC Name

{[(13S,16S,17S)-1-{[(3S,11bS)-9,11-dihydroxy-4-oxo-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-3-yl]carbamoyl}-16,17-bis(sulfooxy)heptacosan-13-yl]oxy}sulfonic acid

Traditional Name

[(13S,16S,17S)-1-{[(3S,11bS)-9,11-dihydroxy-4-oxo-1H,2H,3H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-3-yl]carbamoyl}-16,17-bis(sulfooxy)heptacosan-13-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC[C@H](OS(O)(=O)=O)[C@H](CC[C@H](CCCCCCCCCCCCC(=O)N[C@H]1CC[C@@H]2N(CCC3=CC(O)=CC(O)=C23)C1=O)OS(O)(=O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C41H70N2O16S3/c1-2-3-4-5-6-12-15-18-21-37(58-61(51,52)53)38(59-62(54,55)56)26-23-33(57-60(48,49)50)20-17-14-11-9-7-8-10-13-16-19-22-39(46)42-34-24-25-35-40-31(27-28-43(35)41(34)47)29-32(44)30-36(40)45/h29-30,33-35,37-38,44-45H,2-28H2,1H3,(H,42,46)(H,48,49,50)(H,51,52,53)(H,54,55,56)/t33-,34-,35-,37-,38-/m0/s1

InChI Key

AQPLHNTYYAMOII-IPAVHTEYSA-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
Penares schulzei	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Tetrahydroisoquinoline
Delta-lactam
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Piperidinone
Fatty amide
N-acyl-amine
Piperidine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Fatty acyl
Tertiary carboxylic acid amide
Organic sulfuric acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Lactam
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.48	ALOGPS
logP	2.96	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	280.67 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	230.23 m³·mol⁻¹	ChemAxon
Polarizability	102.35 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9666332

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11491525

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Schulzeine B (NP0077136)

MOL for NP0077136 (Schulzeine B)

3D MOL for NP0077136 (Schulzeine B)

3D SDF for NP0077136 (Schulzeine B)

3D-SDF for NP0077136 (Schulzeine B)

PDB for NP0077136 (Schulzeine B)

3D PDB for NP0077136 (Schulzeine B)

SMILES for NP0077136 (Schulzeine B)

INCHI for NP0077136 (Schulzeine B)

Structure for NP0077136 (Schulzeine B)

3D Structure for NP0077136 (Schulzeine B)