NP-MRD: Showing NP-Card for Myxochromide S2 (NP0005655)

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Record Information

Version

2.0

Created at

2020-12-09 02:50:56 UTC

Updated at

2021-07-15 16:52:37 UTC

NP-MRD ID

NP0005655

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Myxochromide S2

Provided By

NPAtlas

Description

Myxochromide S2 is found in Stigmatella. Based on a literature review very few articles have been published on Myxochromide S2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118033D          

109109  0  0  0  0            999 V2000
   15.5630    3.1648    5.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153    4.1643    4.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9291    4.3358    4.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4680    3.9302    2.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0628    4.0826    2.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5043    3.6327    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0340    3.8584    1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4553    3.2697    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0329    3.4001    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3639    2.6322   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709    2.8272   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    1.9932   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    1.9517   -1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    1.0899   -2.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.0059   -2.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    0.2777   -3.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5290   -2.8375    3.0436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4392   -3.0606    4.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4740   -2.8724   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6266    1.0282   -0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2766   -0.1076   -3.4348 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.0772    3.1709    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4768    4.4179    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2954    1.6709   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -0.4066   -4.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

109109  0  0  0  0  0  0  0  0999 V2000
   15.5630    3.1648    5.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153    4.1643    4.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9291    4.3358    4.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4680    3.9302    2.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118033D          

109109  0  0  0  0            999 V2000
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 53109  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005655

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC1=O)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(47)45(7)34-29(6)53-39(52)30(23-24-32(40)46)43-36(49)28(5)41-35(48)27(4)42-37(50)31(25-26(2)3)44-38(34)51/h9-22,26-31,34H,8,23-25H2,1-7H3,(H2,40,46)(H,41,48)(H,42,50)(H,43,49)(H,44,51)/b10-9+,12-11+,14-13+,16-15+,18-17+,20-19+,22-21+/t27-,28-,29+,30-,31-,34-/m0/s1

> <INCHI_KEY>
XDRGEWSCPMOTER-NDSCBTMZSA-N

> <FORMULA>
C39H56N6O8

> <MOLECULAR_WEIGHT>
736.911

> <EXACT_MASS>
736.415962787

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
83.34155591006473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E)-N-[(3S,6S,9S,12S,15S,16R)-3-(2-carbamoylethyl)-6,9,16-trimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-N-methylheptadeca-2,4,6,8,10,12,14-heptaenamide

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
2.1966790916666676

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.986276261309358

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.460518611749661

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3594957691516528

> <JCHEM_POLAR_SURFACE_AREA>
206.1

> <JCHEM_REFRACTIVITY>
209.61770000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E)-N-[(3S,6S,9S,12S,15S,16R)-3-(2-carbamoylethyl)-6,9,16-trimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-N-methylheptadeca-2,4,6,8,10,12,14-heptaenamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109109  0  0  0  0  0  0  0  0999 V2000
   15.5630    3.1648    5.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153    4.1643    4.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9291    4.3358    4.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0340    3.8584    1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1909    0.2777   -3.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3597   -1.5041   -4.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7821   -1.8314   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4105   -0.3874   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5492    0.1600    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502    0.9069   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9928    2.3714    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0149    2.5839   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0294    4.2304   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5859    3.4110   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326    0.5156   -4.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -2.1721   -3.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -1.4623   -5.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008   -2.0479   -3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 25 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 43 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 52 21  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  4 60  1  0
  5 61  1  0
  6 62  1  0
  7 63  1  0
  8 64  1  0
  9 65  1  0
 10 66  1  0
 11 67  1  0
 12 68  1  0
 13 69  1  0
 14 70  1  0
 15 71  1  0
 16 72  1  0
 20 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  1
 24 77  1  0
 25 78  1  6
 26 79  1  0
 26 80  1  0
 27 81  1  6
 28 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 29 87  1  0
 32 88  1  0
 33 89  1  6
 34 90  1  0
 34 91  1  0
 34 92  1  0
 37 93  1  0
 38 94  1  1
 39 95  1  0
 39 96  1  0
 39 97  1  0
 42 98  1  0
 43 99  1  6
 44100  1  0
 44101  1  0
 45102  1  0
 45103  1  0
 47104  1  0
 47105  1  0
 52106  1  6
 53107  1  0
 53108  1  0
 53109  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  C   UNK     0      15.563   3.165   5.535  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.415   4.164   4.383  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.929   4.336   4.131  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.468   3.930   2.969  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.063   4.083   2.717  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.504   3.633   1.604  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.034   3.858   1.468  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.455   3.270   0.397  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.033   3.400   0.146  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.364   2.632  -0.623  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.871   2.827  -0.757  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.247   1.993  -1.578  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.825   1.952  -1.818  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.336   1.090  -2.667  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.871   1.006  -2.880  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.191   0.278  -3.665  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.265   0.344  -3.671  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.814  -0.399  -4.596  0.00  0.00           O+0
HETATM   19  N   UNK     0      -1.105   1.020  -2.836  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.963   2.197  -2.067  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.303   0.161  -2.385  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.609  -0.968  -1.677  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.835  -1.608  -2.511  0.00  0.00           O+0
HETATM   24  N   UNK     0      -1.619  -1.426  -0.376  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.833  -1.873   0.297  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.123  -3.306   0.265  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.135  -4.105  -0.984  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.599  -5.527  -0.606  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.667  -4.341  -1.398  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.665  -1.502   1.820  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.554  -0.959   2.019  0.00  0.00           O+0
HETATM   32  N   UNK     0      -3.577  -1.727   2.808  0.00  0.00           N+0
HETATM   33  C   UNK     0      -4.529  -2.837   3.044  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.439  -3.061   4.589  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.927  -2.446   2.767  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.640  -2.226   3.888  0.00  0.00           O+0
HETATM   37  N   UNK     0      -6.595  -2.267   1.572  0.00  0.00           N+0
HETATM   38  C   UNK     0      -6.968  -3.163   0.552  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.531  -3.009   0.472  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.474  -2.872  -0.848  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.692  -3.775  -1.702  0.00  0.00           O+0
HETATM   42  N   UNK     0      -5.809  -1.718  -1.292  0.00  0.00           N+0
HETATM   43  C   UNK     0      -6.303  -0.351  -1.490  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.866   0.581  -0.427  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.439   1.965  -0.402  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.892   2.055  -0.290  0.00  0.00           C+0
HETATM   47  N   UNK     0      -8.563   3.340  -0.202  0.00  0.00           N+0
HETATM   48  O   UNK     0      -8.627   1.028  -0.265  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.782   0.122  -2.854  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.715   0.205  -3.753  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.556   0.435  -3.174  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.277  -0.108  -3.435  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.360  -1.504  -4.000  0.00  0.00           C+0
HETATM   54  H   UNK     0      14.743   2.426   5.330  0.00  0.00           H+0
HETATM   55  H   UNK     0      15.468   3.673   6.498  0.00  0.00           H+0
HETATM   56  H   UNK     0      16.550   2.648   5.355  0.00  0.00           H+0
HETATM   57  H   UNK     0      15.851   3.688   3.488  0.00  0.00           H+0
HETATM   58  H   UNK     0      15.875   5.141   4.572  0.00  0.00           H+0
HETATM   59  H   UNK     0      13.271   4.760   4.904  0.00  0.00           H+0
HETATM   60  H   UNK     0      14.148   3.499   2.258  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.422   4.548   3.438  0.00  0.00           H+0
HETATM   62  H   UNK     0      12.077   3.171   0.867  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.477   4.418   2.145  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.117   2.734  -0.273  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.464   4.240   0.609  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.822   1.842  -1.129  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.327   3.550  -0.214  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.893   1.315  -2.121  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.137   2.639  -1.337  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.027   0.474  -3.202  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.295   1.671  -2.204  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.744  -0.407  -4.314  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.533   2.006  -1.022  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.445   3.048  -2.488  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.018   2.637  -1.816  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.795   0.824  -1.631  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.719  -1.443   0.148  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.628  -1.181   0.081  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.467  -3.839   0.990  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.180  -3.447   0.702  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.695  -3.785  -1.841  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.673  -5.588  -0.844  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.564  -5.556   0.534  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.942  -6.266  -1.039  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.971  -3.660  -0.867  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.612  -4.100  -2.477  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.355  -5.372  -1.276  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.664  -0.992   3.594  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.190  -3.792   2.667  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.399  -4.155   4.745  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.251  -2.586   5.112  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.415  -2.688   4.912  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.964  -1.242   1.388  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.824  -4.204   0.806  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.873  -2.544   1.402  0.00  0.00           H+0
HETATM   96  H   UNK     0      -9.025  -3.983   0.356  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.801  -2.388  -0.416  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.782  -1.831  -1.587  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.410  -0.387  -1.519  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.549   0.160   0.547  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.750   0.907  -0.776  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.993   2.371   0.611  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.015   2.584  -1.189  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.029   4.230  -0.260  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.586   3.411  -0.067  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.933   0.516  -4.337  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.560  -2.172  -3.723  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.317  -1.462  -5.141  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.301  -2.048  -3.755  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57   58                                             
CONECT    3    2    4   59                                                  
CONECT    4    3    5   60                                                  
CONECT    5    4    6   61                                                  
CONECT    6    5    7   62                                                  
CONECT    7    6    8   63                                                  
CONECT    8    7    9   64                                                  
CONECT    9    8   10   65                                                  
CONECT   10    9   11   66                                                  
CONECT   11   10   12   67                                                  
CONECT   12   11   13   68                                                  
CONECT   13   12   14   69                                                  
CONECT   14   13   15   70                                                  
CONECT   15   14   16   71                                                  
CONECT   16   15   17   72                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   73   74   75                                             
CONECT   21   19   22   52   76                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   77                                                  
CONECT   25   24   26   30   78                                             
CONECT   26   25   27   79   80                                             
CONECT   27   26   28   29   81                                             
CONECT   28   27   82   83   84                                             
CONECT   29   27   85   86   87                                             
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   88                                                  
CONECT   33   32   34   35   89                                             
CONECT   34   33   90   91   92                                             
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   93                                                  
CONECT   38   37   39   40   94                                             
CONECT   39   38   95   96   97                                             
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   98                                                  
CONECT   43   42   44   49   99                                             
CONECT   44   43   45  100  101                                             
CONECT   45   44   46  102  103                                             
CONECT   46   45   47   48                                                  
CONECT   47   46  104  105                                                  
CONECT   48   46                                                            
CONECT   49   43   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   21  106                                             
CONECT   53   52  107  108  109                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   34                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   44                                                            
CONECT  102   45                                                            
CONECT  103   45                                                            
CONECT  104   47                                                            
CONECT  105   47                                                            
CONECT  106   52                                                            
CONECT  107   53                                                            
CONECT  108   53                                                            
CONECT  109   53                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  218    0
END

RDKit          3D

109109  0  0  0  0  0  0  0  0999 V2000
   15.5630    3.1648    5.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153    4.1643    4.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9291    4.3358    4.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4680    3.9302    2.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0628    4.0826    2.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5043    3.6327    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0340    3.8584    1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4553    3.2697    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0329    3.4001    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3639    2.6322   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709    2.8272   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    1.9932   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    1.9517   -1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    1.0899   -2.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.0059   -2.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    0.2777   -3.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    0.3440   -3.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -0.3989   -4.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9633    2.1971   -2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    0.1607   -2.3849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6088   -0.9684   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -1.6083   -2.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8328   -1.8733    0.2969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1234   -3.3058    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -4.1052   -0.9844 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.4392   -3.0606    4.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9274   -2.4462    2.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5953   -2.2673    1.5719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677   -3.1631    0.5524 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.4740   -2.8724   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6919   -3.7753   -1.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089   -1.7175   -1.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026   -0.3514   -1.4902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8659    0.5808   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394    1.9652   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918    2.0550   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5625    3.3399   -0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6266    1.0282   -0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823    0.1224   -2.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7149    0.2046   -3.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555    0.4353   -3.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -0.1076   -3.4348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3597   -1.5041   -4.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7427    2.4263    5.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4679    3.6728    6.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4768    4.4179    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9714   -3.6599   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -4.1003   -2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6641   -0.9918    3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8734   -2.5441    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0253   -3.9826    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8008   -2.3880   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5492    0.1600    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502    0.9069   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9928    2.3714    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0294    4.2304   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3008   -2.0479   -3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 53109  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(3S,6S,9S,12S,15S,16R)-5,8,11,14-Tetrahydroxy-6,9,16-trimethyl-15-[(4E,6E,8E,10E,12E,14E)-N-methylheptadeca-2,4,6,8,10,12,14-heptaenamido]-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidate	Generator

Chemical Formula

C₃₉H₅₆N₆O₈

Average Mass

736.9110 Da

Monoisotopic Mass

736.41596 Da

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E)-N-[(3S,6S,9S,12S,15S,16R)-3-(2-carbamoylethyl)-6,9,16-trimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-N-methylheptadeca-2,4,6,8,10,12,14-heptaenamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O

InChI Identifier

InChI=1S/C39H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(47)45(7)34-29(6)53-39(52)30(23-24-32(40)46)43-36(49)28(5)41-35(48)27(4)42-37(50)31(25-26(2)3)44-38(34)51/h9-22,26-31,34H,8,23-25H2,1-7H3,(H2,40,46)(H,41,48)(H,42,50)(H,43,49)(H,44,51)/b10-9+,12-11+,14-13+,16-15+,18-17+,20-19+,22-21+/t27-,28-,29+,30-,31-,34-/m0/s1

InChI Key

XDRGEWSCPMOTER-NDSCBTMZSA-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
Stigmatella	NPAtlas	15651040

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	4.15	ALOGPS
logP	2.2	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	10.46	ChemAxon
pKa (Strongest Basic)	-0.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	206.1 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	209.62 m³·mol⁻¹	ChemAxon
Polarizability	83.34 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019586

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30792054

KEGG Compound ID

C15715

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23724552

PDB ID

Not Available

ChEBI ID

80045

Good Scents ID

Not Available

References

General References

Showing NP-Card for Myxochromide S2 (NP0005655)

MOL for NP0005655 (Myxochromide S2)

3D MOL for NP0005655 (Myxochromide S2)

3D SDF for NP0005655 (Myxochromide S2)

3D-SDF for NP0005655 (Myxochromide S2)

PDB for NP0005655 (Myxochromide S2)

3D PDB for NP0005655 (Myxochromide S2)

SMILES for NP0005655 (Myxochromide S2)

INCHI for NP0005655 (Myxochromide S2)

Structure for NP0005655 (Myxochromide S2)

3D Structure for NP0005655 (Myxochromide S2)