NP-MRD: Showing NP-Card for NK 30424BS2 (NP0061055)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 05:59:25 UTC

Updated at

2022-04-28 05:59:25 UTC

NP-MRD ID

NP0061055

Secondary Accession Numbers

None

Natural Product Identification

Common Name

NK 30424BS2

Description

(2S)-2-amino-3-[(S)-[(4S,7E,9S,10R,11R,12S)-10-hydroxy-12-[(2Z,4R,7R)-7-hydroxy-8-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. NK 30424BS2 is found in Streptomyces sp. NA30424. Based on a literature review very few articles have been published on (2S)-2-amino-3-[(S)-[(4S,7E,9S,10R,11R,12S)-10-hydroxy-12-[(2Z,4R,7R)-7-hydroxy-8-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207592D          

 44 45  0  0  1  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  1  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
   -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 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   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  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
    1.3384   -2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  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
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    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   -2.0625    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   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 S   0  0  1  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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 N   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  2  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 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  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 20 30  1  1  0  0  0
 16 31  1  6  0  0  0
 14 32  1  0  0  0  0
  8 33  1  1  0  0  0
  7 34  1  6  0  0  0
  6 35  1  6  0  0  0
 35 36  1  0  0  0  0
  1 37  1  6  0  0  0
 37 38  2  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  1  0  0  0
M  END

     RDKit          3D

 90 91  0  0  0  0  0  0  0  0999 V2000
   -0.3046   -2.0029    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -1.4949    0.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -2.3134   -0.5248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3167   -2.9484   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5007   -2.7281   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -1.7937    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459   -0.5170    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844    0.5859    0.9847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5686    1.7462    1.2839 S   0  0  0  0  0  4  0  0  0  0  0  0
   -6.1080    1.9782   -0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8553    0.6649    2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0656    1.5631    2.2974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7015    2.6080    3.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5104    2.0983    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8681    1.3055    0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5352    3.4547    0.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    1.3540    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    1.5411   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    1.8653   -1.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    1.3802   -1.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353    0.6801   -1.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5760    1.5456   -2.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    1.6624   -3.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    2.2468   -1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    2.4435   -0.2974 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0039    1.8696    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    1.9947   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    2.7501    0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    0.5651   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280    0.3327    0.0157 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7378    1.1424   -0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198   -1.1182   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254   -1.5272    0.1266 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7346   -0.8724   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0663   -1.5332   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9050   -1.4718   -1.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039   -2.1757    0.7247 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3986   -2.0465    1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.5480    2.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228   -1.3212    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.6195   -2.4143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8578   -0.6119   -3.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   -1.8597   -1.7229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1186   -1.8676   -1.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -1.3061    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -3.0180    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -2.1739    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -3.2291   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -3.7359   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -3.3275   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264   -2.2955    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -1.5553    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -0.3613   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6653   -0.6590   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941    0.1871    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2138   -0.0586    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5209    0.2253    2.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8512    0.9253    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5708    2.8031    3.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9562    2.2375    3.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5562    3.8907   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599    0.9234    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760    2.3552    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    0.2943   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    1.0202   -4.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    2.7149   -4.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813    1.5287   -4.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    2.8176   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    3.5873   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    2.4330    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477    0.8360    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    2.1219    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -0.0328    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419    0.2002   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1806    0.7128    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1535    1.8822   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6030   -1.7457    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146   -1.3851   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022   -2.6352   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4796   -1.0944   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486    0.2105   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1531   -2.7583    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688   -1.7648    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215   -0.2468    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -0.5284   -3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -0.9493   -4.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    0.3167   -3.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -1.3970   -2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -2.7141   -2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -1.2592   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 16  1  0
 14 15  2  0
 43  3  1  0
 40 33  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  1
  4 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  1
 17 62  1  0
 17 63  1  0
 21 64  1  1
 41 85  1  6
 42 86  1  0
 42 87  1  0
 42 88  1  0
 43 89  1  6
 44 90  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  1
 26 70  1  0
 26 71  1  0
 26 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  1
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  6
 34 80  1  0
 34 81  1  0
 37 82  1  0
 40 83  1  0
 40 84  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  1
 13 59  1  0
 13 60  1  0
 16 61  1  0
M  END


  Mrv1652304282207592D          

 44 45  0  0  1  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  1  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
   -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 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   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  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
    1.3384   -2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  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
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    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   -2.0625    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   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 S   0  0  1  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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 N   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  2  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 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  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 20 30  1  1  0  0  0
 16 31  1  6  0  0  0
 14 32  1  0  0  0  0
  8 33  1  1  0  0  0
  7 34  1  6  0  0  0
  6 35  1  6  0  0  0
 35 36  1  0  0  0  0
  1 37  1  6  0  0  0
 37 38  2  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0061055

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1\C=C\CC[C@@H](CC(=O)O[C@@H]([C@H](C)[C@H]1O)C(\C)=C/[C@@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[S@@](=O)C[C@@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46N2O11S/c1-16(23(34)13-20(33)10-19-11-25(35)32-26(36)12-19)9-17(2)29-18(3)28(38)24(42-4)8-6-5-7-21(14-27(37)43-29)44(41)15-22(31)30(39)40/h6,8-9,16,18-22,24,28-29,33,38H,5,7,10-15,31H2,1-4H3,(H,39,40)(H,32,35,36)/b8-6+,17-9-/t16-,18-,20-,21+,22-,24+,28-,29-,44+/m1/s1

> <INCHI_KEY>
CSOPDKSWJZUOGH-OFDQVSBZSA-N

> <FORMULA>
C30H46N2O11S

> <MOLECULAR_WEIGHT>
642.76

> <EXACT_MASS>
642.282231483

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.98353133663413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(S)-[(4S,7E,9S,10R,11R,12S)-12-[(2Z,4R,7R)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-3.226709183457073

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.795925600855194

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6818698942186172

> <JCHEM_PKA_STRONGEST_BASIC>
8.447774430307744

> <JCHEM_POLAR_SURFACE_AREA>
219.61999999999998

> <JCHEM_REFRACTIVITY>
162.3706

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-[(S)-(4S,7E,9S,10R,11R,12S)-12-[(2Z,4R,7R)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-ylsulfinyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.498  -3.989   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      13.337  -6.160   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.003  -8.470   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.960   0.637   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  S   UNK     0      -0.000  -6.160   0.000  0.00  0.00           S+0
HETATM   38  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      -0.000  -9.240   0.000  0.00  0.00           N+0
CONECT    1    2   13   37                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9   33                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    1                                                       
CONECT   14    9   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22                                                       
CONECT   30   20                                                            
CONECT   31   16                                                            
CONECT   32   14                                                            
CONECT   33    8                                                            
CONECT   34    7                                                            
CONECT   35    6   36                                                       
CONECT   36   35                                                            
CONECT   37    1   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   40                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-Amino-3-[(S)-[(4S,7E,9S,10R,11R,12S)-10-hydroxy-12-[(2Z,4R,7R)-7-hydroxy-8-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoate	Generator
(2S)-2-Amino-3-[(S)-[(4S,7E,9S,10R,11R,12S)-10-hydroxy-12-[(2Z,4R,7R)-7-hydroxy-8-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulphinyl]propanoate	Generator
(2S)-2-Amino-3-[(S)-[(4S,7E,9S,10R,11R,12S)-10-hydroxy-12-[(2Z,4R,7R)-7-hydroxy-8-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulphinyl]propanoic acid	Generator

Chemical Formula

C₃₀H₄₆N₂O₁₁S

Average Mass

642.7600 Da

Monoisotopic Mass

642.28223 Da

IUPAC Name

(2S)-2-amino-3-[(S)-[(4S,7E,9S,10R,11R,12S)-12-[(2Z,4R,7R)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfinyl]propanoic acid

Traditional Name

(2S)-2-amino-3-[(S)-(4S,7E,9S,10R,11R,12S)-12-[(2Z,4R,7R)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-ylsulfinyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CO[C@H]1\C=C\CC[C@@H](CC(=O)O[C@@H]([C@H](C)[C@H]1O)C(\C)=C/[C@@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[S@@](=O)C[C@@H](N)C(O)=O

InChI Identifier

InChI=1S/C30H46N2O11S/c1-16(23(34)13-20(33)10-19-11-25(35)32-26(36)12-19)9-17(2)29-18(3)28(38)24(42-4)8-6-5-7-21(14-27(37)43-29)44(41)15-22(31)30(39)40/h6,8-9,16,18-22,24,28-29,33,38H,5,7,10-15,31H2,1-4H3,(H,39,40)(H,32,35,36)/b8-6+,17-9-/t16-,18-,20-,21+,22-,24+,28-,29-,44+/m1/s1

InChI Key

CSOPDKSWJZUOGH-OFDQVSBZSA-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
Streptomyces sp. NA30424	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
D-alpha-amino acid
Alpha-amino acid or derivatives
Alpha-amino acid
Tetrahydropyridine
Hydropyridine
Dicarboxylic acid or derivatives
Beta-hydroxy ketone
Amino acid
Lactim
N-acylimine
Sulfoxide
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfinyl compound
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-1.4	ALOGPS
logP	-3.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	1.68	ChemAxon
pKa (Strongest Basic)	8.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	219.62 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	162.37 m³·mol⁻¹	ChemAxon
Polarizability	64.98 Å³	ChemAxon
Number of Rings	2	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

163067621

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for NK 30424BS2 (NP0061055)

MOL for NP0061055 (NK 30424BS2)

3D MOL for NP0061055 (NK 30424BS2)

3D SDF for NP0061055 (NK 30424BS2)

3D-SDF for NP0061055 (NK 30424BS2)

PDB for NP0061055 (NK 30424BS2)

3D PDB for NP0061055 (NK 30424BS2)

SMILES for NP0061055 (NK 30424BS2)

INCHI for NP0061055 (NK 30424BS2)

Structure for NP0061055 (NK 30424BS2)

3D Structure for NP0061055 (NK 30424BS2)