NP-MRD: Showing NP-Card for Nocardimicin H (NP0006126)

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Record Information

Version

2.0

Created at

2020-12-09 03:11:14 UTC

Updated at

2021-07-15 16:53:55 UTC

NP-MRD ID

NP0006126

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nocardimicin H

Provided By

NPAtlas

Description

Nocardimicin H is found in Nocardia. Based on a literature review very few articles have been published on N-(1-hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyformamido)hexanoyl]oxy}-2-methyloctadecanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119033D          

124126  0  0  0  0            999 V2000
   -8.0135   -0.8908   -5.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7986    0.6058   -5.5763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8940    1.3133   -4.2805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0339    0.9571   -3.1535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5643    1.0838   -3.2335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8703    0.2319   -4.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3722    0.5349   -4.0772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5682   -0.2482   -5.0298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6135   -1.7141   -5.0264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1730   -2.5075   -3.8727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8499   -2.3922   -2.5749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2611   -3.3478   -1.5456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8175   -3.0605   -1.2425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2944   -4.0783   -0.2077 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1116   -3.8385    0.1744 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4730   -2.5962    0.8400 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2103   -1.3848    0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -0.3502   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526   -0.5078    0.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    0.9048   -0.7722 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8114    0.5925   -2.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2136    0.1812   -2.5432 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4546   -0.1547   -3.9942 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1715    1.0122   -4.9146 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4407    0.5668   -6.2692 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    0.7084   -6.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -0.0279   -7.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.4143   -8.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    2.0335   -0.4203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    3.1893    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    3.1967    0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    4.3636    0.5748 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2002    5.0690   -0.7058 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1190    6.0013   -0.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    6.2841    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    7.4899    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    7.6880    2.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    8.8097    2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    9.7546    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906    9.5381    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    8.4010   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    8.2528   -1.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    5.3575    1.2598 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -2.3942    2.2565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5340   -2.3903    2.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -3.2650    3.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -4.1581    2.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -3.0881    4.6000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0803   -0.8287   -4.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012119033D          

124126  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0006126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]1([H])N=C(OC1([H])[H])C1=C([H])C([H])=C([H])C([H])=C1O[H])C(=O)O[C@]([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])C([H])([H])C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H67N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-37(31(2)38(50)43-33-23-19-21-28-47(55)41(33)52)57-42(53)34(24-18-20-27-46(54)30-48)44-39(51)35-29-56-40(45-35)32-22-16-17-25-36(32)49/h16-17,22,25,30-31,33-35,37,49,54-55H,3-15,18-21,23-24,26-29H2,1-2H3,(H,43,50)(H,44,51)/t31-,33+,34+,35-,37-/m1/s1

> <INCHI_KEY>
ZNPSTDZGGZROAZ-UHFFFAOYSA-N

> <FORMULA>
C42H67N5O10

> <MOLECULAR_WEIGHT>
802.023

> <EXACT_MASS>
801.488793377

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
89.43419897740036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R)-1-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1-methylheptadecan-2-yl (2S)-6-(N-hydroxyformamido)-2-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}hexanoate

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
7.436346853333333

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.700426706733086

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.069619973999881

> <JCHEM_PKA_STRONGEST_BASIC>
0.40128630356348444

> <JCHEM_POLAR_SURFACE_AREA>
207.39999999999998

> <JCHEM_REFRACTIVITY>
214.533

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-1-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1-methylheptadecan-2-yl (2S)-6-(N-hydroxyformamido)-2-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
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    3.4546   -0.1547   -3.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
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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      -8.014  -0.891  -5.471  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.799   0.606  -5.576  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.894   1.313  -4.281  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.034   0.957  -3.154  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.564   1.084  -3.233  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.870   0.232  -4.246  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.372   0.535  -4.077  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.568  -0.248  -5.030  0.00  0.00           C+0
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HETATM   10  C   UNK     0      -2.173  -2.507  -3.873  0.00  0.00           C+0
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HETATM   17  O   UNK     0       1.210  -1.385   0.181  0.00  0.00           O+0
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HETATM   21  C   UNK     0       1.811   0.593  -2.252  0.00  0.00           C+0
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HETATM   31  O   UNK     0       0.745   3.197   0.413  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.769   4.364   0.575  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.200   5.069  -0.706  0.00  0.00           C+0
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HETATM   35  C   UNK     0       1.662   6.284   0.459  0.00  0.00           C+0
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HETATM   37  C   UNK     0       0.445   7.688   2.099  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.291   8.810   2.401  0.00  0.00           C+0
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HETATM   40  C   UNK     0      -0.191   9.538   0.157  0.00  0.00           C+0
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HETATM   42  O   UNK     0       0.955   8.253  -1.472  0.00  0.00           O+0
HETATM   43  N   UNK     0       2.028   5.357   1.260  0.00  0.00           N+0
HETATM   44  C   UNK     0       0.945  -2.394   2.256  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.534  -2.390   2.383  0.00  0.00           C+0
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HETATM   47  O   UNK     0       2.410  -4.158   2.848  0.00  0.00           O+0
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HETATM   49  C   UNK     0       2.039  -3.887   5.634  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.192  -3.171   6.294  0.00  0.00           C+0
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HETATM   79  H   UNK     0      -3.923  -2.543  -2.639  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.585  -1.382  -2.138  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.474  -4.402  -1.802  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.857  -3.165  -0.607  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.733  -2.040  -0.870  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.237  -3.185  -2.182  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.012  -4.267   0.589  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.306  -5.051  -0.802  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.746  -3.937  -0.744  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.436  -4.695   0.814  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.598  -2.676   1.076  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.624   1.173  -0.539  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.463   1.450  -2.851  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.090  -0.233  -2.471  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.458  -0.745  -1.960  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.972   0.924  -2.248  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.542  -0.357  -4.105  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.908  -1.056  -4.271  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.875   1.857  -4.711  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.155   1.406  -4.774  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.262   0.057  -6.359  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.460  -0.153  -6.690  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.558   2.001  -0.613  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.702   4.061   1.102  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.163   5.561  -0.568  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.119   4.392  -1.571  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.713   6.934   2.841  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.623   8.955   3.438  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.204  10.628   1.710  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.442  10.272  -0.616  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.703   8.943  -2.159  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.292  -1.345   2.515  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.064  -2.068   1.489  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.887  -1.663   3.186  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.890  -3.381   2.798  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.766  -2.337   4.901  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.500  -4.758   5.134  0.00  0.00           H+0
HETATM  116  H   UNK     0       3.597  -3.875   7.074  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.995  -3.090   5.537  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.759  -1.597   7.583  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.938  -1.017   6.130  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.725  -1.577   7.145  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.783  -0.739   8.287  0.00  0.00           H+0
HETATM  122  H   UNK     0       1.008  -2.522   9.547  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.515  -3.259   8.871  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.016  -3.565   8.772  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61   62                                             
CONECT    3    2    4   63   64                                             
CONECT    4    3    5   65   66                                             
CONECT    5    4    6   67   68                                             
CONECT    6    5    7   69   70                                             
CONECT    7    6    8   71   72                                             
CONECT    8    7    9   73   74                                             
CONECT    9    8   10   75   76                                             
CONECT   10    9   11   77   78                                             
CONECT   11   10   12   79   80                                             
CONECT   12   11   13   81   82                                             
CONECT   13   12   14   83   84                                             
CONECT   14   13   15   85   86                                             
CONECT   15   14   16   87   88                                             
CONECT   16   15   17   44   89                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   29   90                                             
CONECT   21   20   22   91   92                                             
CONECT   22   21   23   93   94                                             
CONECT   23   22   24   95   96                                             
CONECT   24   23   25   97   98                                             
CONECT   25   24   26   27                                                  
CONECT   26   25   99                                                       
CONECT   27   25   28  100                                                  
CONECT   28   27                                                            
CONECT   29   20   30  101                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   43  102                                             
CONECT   33   32   34  103  104                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38  105                                                  
CONECT   38   37   39  106                                                  
CONECT   39   38   40  107                                                  
CONECT   40   39   41  108                                                  
CONECT   41   40   42   36                                                  
CONECT   42   41  109                                                       
CONECT   43   35   32                                                       
CONECT   44   16   45   46  110                                             
CONECT   45   44  111  112  113                                             
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49  114                                                  
CONECT   49   48   50   56  115                                             
CONECT   50   49   51  116  117                                             
CONECT   51   50   52  118  119                                             
CONECT   52   51   53  120  121                                             
CONECT   53   52   54  122  123                                             
CONECT   54   53   55   56                                                  
CONECT   55   54  124                                                       
CONECT   56   54   57   49                                                  
CONECT   57   56                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    2                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   12                                                            
CONECT   82   12                                                            
CONECT   83   13                                                            
CONECT   84   13                                                            
CONECT   85   14                                                            
CONECT   86   14                                                            
CONECT   87   15                                                            
CONECT   88   15                                                            
CONECT   89   16                                                            
CONECT   90   20                                                            
CONECT   91   21                                                            
CONECT   92   21                                                            
CONECT   93   22                                                            
CONECT   94   22                                                            
CONECT   95   23                                                            
CONECT   96   23                                                            
CONECT   97   24                                                            
CONECT   98   24                                                            
CONECT   99   26                                                            
CONECT  100   27                                                            
CONECT  101   29                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   33                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   42                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   45                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   51                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   52                                                            
CONECT  122   53                                                            
CONECT  123   53                                                            
CONECT  124   55                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  252    0
END

RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
   -8.0135   -0.8908   -5.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7986    0.6058   -5.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8940    1.3133   -4.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0339    0.9571   -3.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8703    0.2319   -4.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    0.5349   -4.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6135   -1.7141   -5.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2611   -3.3478   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1116   -3.8385    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4546   -0.1547   -3.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7447    3.1967    0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    4.3636    0.5748 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9448   -2.3942    2.2565 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0388   -3.8870    5.6344 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4599   -0.1528   -6.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6227    8.9551    3.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   10.6283    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   10.2722   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    8.9427   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -1.3453    2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -2.0682    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -1.6625    3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -3.3811    2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662   -2.3375    4.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -4.7579    5.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -3.8751    7.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948   -3.0902    5.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591   -1.5968    7.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -1.0174    6.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -1.5767    7.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.7393    8.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -2.5221    9.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -3.2585    8.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -3.5647    8.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-(1-Hydroxy-2-oxoazepan-3-yl)-3-{[2-({hydroxy[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyformamido)hexanoyl]oxy}-2-methyloctadecanimidate	Generator

Chemical Formula

C₄₂H₆₇N₅O₁₀

Average Mass

802.0230 Da

Monoisotopic Mass

801.48879 Da

IUPAC Name

(1R,2R)-1-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1-methylheptadecan-2-yl (2S)-6-(N-hydroxyformamido)-2-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}hexanoate

Traditional Name

(1R,2R)-1-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1-methylheptadecan-2-yl (2S)-6-(N-hydroxyformamido)-2-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}hexanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(OC(=O)C(CCCCN(O)C=O)NC(=O)C1COC(=N1)C1=CC=CC=C1O)C(C)C(=O)NC1CCCCN(O)C1=O

InChI Identifier

InChI=1S/C42H67N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-37(31(2)38(50)43-33-23-19-21-28-47(55)41(33)52)57-42(53)34(24-18-20-27-46(54)30-48)44-39(51)35-29-56-40(45-35)32-22-16-17-25-36(32)49/h16-17,22,25,30-31,33-35,37,49,54-55H,3-15,18-21,23-24,26-29H2,1-2H3,(H,43,50)(H,44,51)

InChI Key

ZNPSTDZGGZROAZ-UHFFFAOYSA-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
Nocardia	NPAtlas	16320761

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	5.48	ALOGPS
logP	7.44	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	0.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	207.4 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	214.53 m³·mol⁻¹	ChemAxon
Polarizability	89.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA014741

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28284052

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136814268

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nocardimicin H (NP0006126)

MOL for NP0006126 (Nocardimicin H)

3D MOL for NP0006126 (Nocardimicin H)

3D SDF for NP0006126 (Nocardimicin H)

3D-SDF for NP0006126 (Nocardimicin H)

PDB for NP0006126 (Nocardimicin H)

3D PDB for NP0006126 (Nocardimicin H)

SMILES for NP0006126 (Nocardimicin H)

INCHI for NP0006126 (Nocardimicin H)

Structure for NP0006126 (Nocardimicin H)

3D Structure for NP0006126 (Nocardimicin H)