NP-MRD: Showing NP-Card for Ngercheumicin I (NP0012337)

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Record Information

Version

2.0

Created at

2021-01-05 21:44:52 UTC

Updated at

2021-07-15 17:11:30 UTC

NP-MRD ID

NP0012337

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ngercheumicin I

Provided By

NPAtlas

Description

Ngercheumicin I is found in Photobacterium sp. Based on a literature review very few articles have been published on Ngercheumicin I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121593D          

144144  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307012121593D          

144144  0  0  0  0            999 V2000
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 62144  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012337

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H82N6O11/c1-10-11-12-13-14-15-16-17-18-19-20-21-32(54)25-37(55)46-33(22-27(2)3)41(57)51-39-31(9)62-45(61)35(24-29(6)7)48-40(56)34(23-28(4)5)47-43(59)38(30(8)53)50-42(58)36(26-52)49-44(39)60/h27-36,38-39,52-54H,10-26H2,1-9H3,(H,46,55)(H,47,59)(H,48,56)(H,49,60)(H,50,58)(H,51,57)/t30-,31-,32-,33+,34+,35-,36+,38-,39-/m0/s1

> <INCHI_KEY>
KCWYZDWFWWWFPP-UHXNFSLZSA-N

> <FORMULA>
C45H82N6O11

> <MOLECULAR_WEIGHT>
883.182

> <EXACT_MASS>
882.604157484

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
100.57574281608113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-hydroxy-N-(1-{[(3S,6R,9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl)hexadecanamide

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.9258794696666683

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.728909401417715

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.218142223286346

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8444008917539767

> <JCHEM_POLAR_SURFACE_AREA>
261.59

> <JCHEM_REFRACTIVITY>
233.38080000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-hydroxy-N-(1-{[(3S,6R,9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl)hexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

144144  0  0  0  0  0  0  0  0999 V2000
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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      17.349  -1.479   1.463  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.833  -1.729   1.439  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.201  -0.415   1.838  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.700  -0.482   1.874  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.096  -0.841   0.537  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.539  -0.839   0.781  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.862  -1.156  -0.488  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.397  -1.256  -0.493  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.618  -0.070  -0.007  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.605   0.120   1.438  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.050   1.287   2.097  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.698   1.817   1.997  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.159   2.491   0.833  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.946   1.978  -0.499  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.388   3.131  -1.246  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.924   0.924  -0.759  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.521   1.355  -0.406  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.328   2.265   0.422  0.00  0.00           O+0
HETATM   19  N   UNK     0       2.428   0.719  -1.032  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.063   1.033  -0.841  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.635   2.360  -0.351  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.825   3.521  -1.241  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.119   3.940  -1.760  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.203   4.773  -0.546  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.141  -0.093  -0.598  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.618  -1.232  -0.426  0.00  0.00           O+0
HETATM   27  N   UNK     0      -1.264   0.073  -0.562  0.00  0.00           N+0
HETATM   28  C   UNK     0      -2.240  -0.984  -0.352  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.146  -1.034  -1.516  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.527  -2.262  -1.720  0.00  0.00           O+0
HETATM   31  N   UNK     0      -3.649  -0.111  -2.392  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.548   1.013  -2.333  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.955   2.169  -3.165  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.729   2.583  -2.688  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.966   1.463  -1.010  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.021   1.864  -0.227  0.00  0.00           O+0
HETATM   37  N   UNK     0      -6.260   1.516  -0.472  0.00  0.00           N+0
HETATM   38  C   UNK     0      -7.416   2.281  -0.815  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.935   2.020  -2.192  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.156   2.931  -2.472  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.280   0.696  -2.442  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.472   2.165   0.248  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.290   3.169   0.237  0.00  0.00           O+0
HETATM   44  N   UNK     0      -8.659   1.179   1.179  0.00  0.00           N+0
HETATM   45  C   UNK     0      -8.917  -0.273   0.994  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.407  -0.358   0.838  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.083  -1.633   0.618  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.957  -2.628   1.707  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.565  -1.433   0.234  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.338  -1.020   2.127  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.646  -0.476   3.270  0.00  0.00           O+0
HETATM   52  N   UNK     0      -7.545  -2.170   2.168  0.00  0.00           N+0
HETATM   53  C   UNK     0      -6.170  -2.418   1.799  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.964  -3.435   0.757  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.544  -3.290  -0.590  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.079  -4.542  -1.377  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.051  -3.352  -0.672  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.302  -1.217   1.774  0.00  0.00           C+0
HETATM   59  O   UNK     0      -5.705  -0.343   2.650  0.00  0.00           O+0
HETATM   60  O   UNK     0      -4.254  -0.941   1.031  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.893  -0.857   0.990  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.334  -1.961   1.882  0.00  0.00           C+0
HETATM   63  H   UNK     0      17.519  -0.561   0.865  0.00  0.00           H+0
HETATM   64  H   UNK     0      17.630  -1.303   2.501  0.00  0.00           H+0
HETATM   65  H   UNK     0      17.866  -2.329   1.009  0.00  0.00           H+0
HETATM   66  H   UNK     0      15.563  -2.476   2.219  0.00  0.00           H+0
HETATM   67  H   UNK     0      15.519  -2.031   0.429  0.00  0.00           H+0
HETATM   68  H   UNK     0      15.516   0.377   1.100  0.00  0.00           H+0
HETATM   69  H   UNK     0      15.545  -0.132   2.858  0.00  0.00           H+0
HETATM   70  H   UNK     0      13.346   0.533   2.206  0.00  0.00           H+0
HETATM   71  H   UNK     0      13.366  -1.187   2.663  0.00  0.00           H+0
HETATM   72  H   UNK     0      13.329  -0.117  -0.245  0.00  0.00           H+0
HETATM   73  H   UNK     0      13.340  -1.890   0.302  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.366  -1.570   1.550  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.401   0.235   1.076  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.294  -2.151  -0.843  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.189  -0.421  -1.310  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.115  -2.175   0.114  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.028  -1.529  -1.532  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.903   0.856  -0.568  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.540  -0.282  -0.327  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.527  -0.205   1.999  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.893  -0.765   1.827  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.773   2.168   1.783  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.283   1.206   3.242  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.506   2.548   2.897  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.000   0.968   2.354  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.908   3.396   0.664  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.253   3.174   1.158  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.846   1.792  -1.078  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.023   2.771  -2.097  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.905   0.726  -1.855  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.155  -0.051  -0.277  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.654  -0.097  -1.728  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.777   1.228  -2.037  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.436   2.297  -0.001  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.152   2.632   0.634  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.126   3.348  -2.142  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.907   4.755  -2.545  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.758   4.474  -1.026  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.675   3.177  -2.360  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.887   4.624  -0.411  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.676   4.856   0.444  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.382   5.650  -1.178  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.611   1.037  -0.722  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.593  -1.924  -0.349  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.318  -0.236  -3.441  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.475   0.757  -2.957  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.717   1.692  -4.170  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.684   2.946  -3.385  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.896   3.180  -1.906  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.473   0.875   0.389  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.109   3.377  -0.854  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.217   2.324  -2.977  0.00  0.00           H+0
HETATM  115  H   UNK     0      -9.432   2.852  -3.545  0.00  0.00           H+0
HETATM  116  H   UNK     0     -10.034   2.641  -1.900  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.794   3.968  -2.315  0.00  0.00           H+0
HETATM  118  H   UNK     0      -9.252   0.658  -2.581  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.644   1.454   2.213  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.464  -0.521   0.022  0.00  0.00           H+0
HETATM  121  H   UNK     0     -10.736   0.329  -0.025  0.00  0.00           H+0
HETATM  122  H   UNK     0     -10.879   0.215   1.718  0.00  0.00           H+0
HETATM  123  H   UNK     0     -10.603  -2.104  -0.313  0.00  0.00           H+0
HETATM  124  H   UNK     0     -10.281  -2.403   2.521  0.00  0.00           H+0
HETATM  125  H   UNK     0     -12.013  -2.790   2.112  0.00  0.00           H+0
HETATM  126  H   UNK     0     -10.709  -3.631   1.248  0.00  0.00           H+0
HETATM  127  H   UNK     0     -12.936  -2.448  -0.064  0.00  0.00           H+0
HETATM  128  H   UNK     0     -12.674  -0.778  -0.631  0.00  0.00           H+0
HETATM  129  H   UNK     0     -13.091  -1.097   1.138  0.00  0.00           H+0
HETATM  130  H   UNK     0      -8.050  -3.042   2.583  0.00  0.00           H+0
HETATM  131  H   UNK     0      -5.724  -2.972   2.755  0.00  0.00           H+0
HETATM  132  H   UNK     0      -4.865  -3.695   0.615  0.00  0.00           H+0
HETATM  133  H   UNK     0      -6.354  -4.445   1.155  0.00  0.00           H+0
HETATM  134  H   UNK     0      -6.142  -2.435  -1.154  0.00  0.00           H+0
HETATM  135  H   UNK     0      -6.651  -4.496  -2.333  0.00  0.00           H+0
HETATM  136  H   UNK     0      -5.017  -4.514  -1.610  0.00  0.00           H+0
HETATM  137  H   UNK     0      -6.396  -5.460  -0.835  0.00  0.00           H+0
HETATM  138  H   UNK     0      -8.390  -4.382  -0.990  0.00  0.00           H+0
HETATM  139  H   UNK     0      -8.362  -2.682  -1.494  0.00  0.00           H+0
HETATM  140  H   UNK     0      -8.548  -3.170   0.273  0.00  0.00           H+0
HETATM  141  H   UNK     0      -2.436   0.071   1.449  0.00  0.00           H+0
HETATM  142  H   UNK     0      -1.223  -1.943   1.885  0.00  0.00           H+0
HETATM  143  H   UNK     0      -2.655  -1.686   2.927  0.00  0.00           H+0
HETATM  144  H   UNK     0      -2.755  -2.948   1.674  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3   66   67                                             
CONECT    3    2    4   68   69                                             
CONECT    4    3    5   70   71                                             
CONECT    5    4    6   72   73                                             
CONECT    6    5    7   74   75                                             
CONECT    7    6    8   76   77                                             
CONECT    8    7    9   78   79                                             
CONECT    9    8   10   80   81                                             
CONECT   10    9   11   82   83                                             
CONECT   11   10   12   84   85                                             
CONECT   12   11   13   86   87                                             
CONECT   13   12   14   88   89                                             
CONECT   14   13   15   16   90                                             
CONECT   15   14   91                                                       
CONECT   16   14   17   92   93                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   94                                                  
CONECT   20   19   21   25   95                                             
CONECT   21   20   22   96   97                                             
CONECT   22   21   23   24   98                                             
CONECT   23   22   99  100  101                                             
CONECT   24   22  102  103  104                                             
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28  105                                                  
CONECT   28   27   29   61  106                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32  107                                                  
CONECT   32   31   33   35  108                                             
CONECT   33   32   34  109  110                                             
CONECT   34   33  111                                                       
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38  112                                                  
CONECT   38   37   39   42  113                                             
CONECT   39   38   40   41  114                                             
CONECT   40   39  115  116  117                                             
CONECT   41   39  118                                                       
CONECT   42   38   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45  119                                                  
CONECT   45   44   46   50  120                                             
CONECT   46   45   47  121  122                                             
CONECT   47   46   48   49  123                                             
CONECT   48   47  124  125  126                                             
CONECT   49   47  127  128  129                                             
CONECT   50   45   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53  130                                                  
CONECT   53   52   54   58  131                                             
CONECT   54   53   55  132  133                                             
CONECT   55   54   56   57  134                                             
CONECT   56   55  135  136  137                                             
CONECT   57   55  138  139  140                                             
CONECT   58   53   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   28  141                                             
CONECT   62   61  142  143  144                                             
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78    8                                                            
CONECT   79    8                                                            
CONECT   80    9                                                            
CONECT   81    9                                                            
CONECT   82   10                                                            
CONECT   83   10                                                            
CONECT   84   11                                                            
CONECT   85   11                                                            
CONECT   86   12                                                            
CONECT   87   12                                                            
CONECT   88   13                                                            
CONECT   89   13                                                            
CONECT   90   14                                                            
CONECT   91   15                                                            
CONECT   92   16                                                            
CONECT   93   16                                                            
CONECT   94   19                                                            
CONECT   95   20                                                            
CONECT   96   21                                                            
CONECT   97   21                                                            
CONECT   98   22                                                            
CONECT   99   23                                                            
CONECT  100   23                                                            
CONECT  101   23                                                            
CONECT  102   24                                                            
CONECT  103   24                                                            
CONECT  104   24                                                            
CONECT  105   27                                                            
CONECT  106   28                                                            
CONECT  107   31                                                            
CONECT  108   32                                                            
CONECT  109   33                                                            
CONECT  110   33                                                            
CONECT  111   34                                                            
CONECT  112   37                                                            
CONECT  113   38                                                            
CONECT  114   39                                                            
CONECT  115   40                                                            
CONECT  116   40                                                            
CONECT  117   40                                                            
CONECT  118   41                                                            
CONECT  119   44                                                            
CONECT  120   45                                                            
CONECT  121   46                                                            
CONECT  122   46                                                            
CONECT  123   47                                                            
CONECT  124   48                                                            
CONECT  125   48                                                            
CONECT  126   48                                                            
CONECT  127   49                                                            
CONECT  128   49                                                            
CONECT  129   49                                                            
CONECT  130   52                                                            
CONECT  131   53                                                            
CONECT  132   54                                                            
CONECT  133   54                                                            
CONECT  134   55                                                            
CONECT  135   56                                                            
CONECT  136   56                                                            
CONECT  137   56                                                            
CONECT  138   57                                                            
CONECT  139   57                                                            
CONECT  140   57                                                            
CONECT  141   61                                                            
CONECT  142   62                                                            
CONECT  143   62                                                            
CONECT  144   62                                                            
MASTER        0    0    0    0    0    0    0    0  144    0  288    0
END

RDKit          3D

144144  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Hydroxy-N-(3-methyl-1-{[(9S,12R,15S,16S)-5,8,11,14-tetrahydroxy-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}butyl)hexadecanimidate	Generator

Chemical Formula

C₄₅H₈₂N₆O₁₁

Average Mass

883.1820 Da

Monoisotopic Mass

882.60416 Da

IUPAC Name

(3S)-3-hydroxy-N-(1-{[(3S,6R,9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl)hexadecanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(O)CC(=O)NC(CC(C)C)C(=O)N[C@H]1[C@H](C)OC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC1=O)[C@H](C)O

InChI Identifier

InChI=1S/C45H82N6O11/c1-10-11-12-13-14-15-16-17-18-19-20-21-32(54)25-37(55)46-33(22-27(2)3)41(57)51-39-31(9)62-45(61)35(24-29(6)7)48-40(56)34(23-28(4)5)47-43(59)38(30(8)53)50-42(58)36(26-52)49-44(39)60/h27-36,38-39,52-54H,10-26H2,1-9H3,(H,46,55)(H,47,59)(H,48,56)(H,49,60)(H,50,58)(H,51,57)/t30-,31-,32?,33?,34?,35?,36+,38-,39-/m0/s1

InChI Key

KCWYZDWFWWWFPP-UHXNFSLZSA-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
Photobacterium sp.	NPAtlas	24351904

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	3.83	ALOGPS
logP	3.93	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.22	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	261.59 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	233.38 m³·mol⁻¹	ChemAxon
Polarizability	100.58 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

NPA002859

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771390

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583889

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ngercheumicin I (NP0012337)

MOL for NP0012337 (Ngercheumicin I)

3D MOL for NP0012337 (Ngercheumicin I)

3D SDF for NP0012337 (Ngercheumicin I)

3D-SDF for NP0012337 (Ngercheumicin I)

PDB for NP0012337 (Ngercheumicin I)

3D PDB for NP0012337 (Ngercheumicin I)

SMILES for NP0012337 (Ngercheumicin I)

INCHI for NP0012337 (Ngercheumicin I)

Structure for NP0012337 (Ngercheumicin I)

3D Structure for NP0012337 (Ngercheumicin I)