NP-MRD: Showing NP-Card for Cephamycin C (NP0021457)

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Record Information

Version

2.0

Created at

2021-01-06 06:43:10 UTC

Updated at

2021-07-15 17:36:24 UTC

NP-MRD ID

NP0021457

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cephamycin C

Provided By

NPAtlas

Description

Cephamycin C is found in Actinomyces sp. and Streptomyces clavuligerus. Based on a literature review very few articles have been published on LY56693.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105153D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242105153D          

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    6.0832   -1.0781   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    4.2911   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6239    3.3834    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814   -2.3598   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521   -1.3379   -2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -1.0508   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  3  1  0  0  0  0
 30 17  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  4 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  1  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 14 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 30 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0021457

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(C([H])([H])OC(=O)N([H])[H])C([H])([H])S[C@]2([H])N1C(=O)[C@@]2(OC([H])([H])[H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/t8-,14+,16+/m1/s1

> <INCHI_KEY>
LXWBXEWUSAABOA-YQIDSGEHSA-N

> <FORMULA>
C16H22N4O9S

> <MOLECULAR_WEIGHT>
446.43

> <EXACT_MASS>
446.110749478

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.13384415378502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,7S)-7-[(5R)-5-amino-5-carboxypentanamido]-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-4.086759936768489

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6390229664975267

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6351369747401407

> <JCHEM_PKA_STRONGEST_BASIC>
9.217534697350455

> <JCHEM_POLAR_SURFACE_AREA>
211.57999999999998

> <JCHEM_REFRACTIVITY>
100.3975

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,7S)-7-[(5R)-5-amino-5-carboxypentanamido]-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
    0.4325   -2.8681    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -1.5312    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -1.2024   -0.1394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5442   -0.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -0.9884   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -0.1859    0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -1.3710   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175   -0.5855   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856    0.8699   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6551    1.6620    0.1491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8990    1.1750   -0.4258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6748    1.4908    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892    1.8505    2.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7768    0.9320    2.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    0.2790   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    1.2657   -0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.0755   -0.4849 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    0.2568   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    1.2054    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    1.9151    1.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857    1.3446    1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -0.4051   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413   -0.1121   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124    0.9480   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968    2.2207   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490    3.3894   -0.1071 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806    2.2927   -1.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470   -1.6741   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -2.5684   -1.0650 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -1.2573   -1.1277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6573   -2.9774    2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -3.3075    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -3.4061    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -2.2129   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294   -2.4694   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -1.2436   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -1.0143   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -0.7606    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    1.2554   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    1.0154   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4996    2.7297   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5003    2.0056   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.7560   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3780    0.3367    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087    0.9478    2.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   -0.2306   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832   -1.0781   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    4.2911   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6239    3.3834    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814   -2.3598   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521   -1.3379   -2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -1.0508   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30  3  1  0
 30 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  1
 11 42  1  0
 11 43  1  0
 14 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 26 48  1  0
 26 49  1  0
 28 50  1  0
 28 51  1  0
 30 52  1  6
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       0.433  -2.868   1.465  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.505  -1.531   1.168  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.255  -1.202  -0.139  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.016  -1.544  -0.673  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.203  -0.988  -0.147  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.122  -0.186   0.804  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.500  -1.371  -0.736  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.617  -0.586  -0.163  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.486   0.870  -0.455  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.655   1.662   0.149  0.00  0.00           C+0
HETATM   11  N   UNK     0      -6.899   1.175  -0.426  0.00  0.00           N+0
HETATM   12  C   UNK     0      -5.675   1.491   1.612  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.689   1.851   2.302  0.00  0.00           O+0
HETATM   14  O   UNK     0      -6.777   0.932   2.248  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.508   0.279  -0.293  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.228   1.266  -0.250  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.866  -0.076  -0.485  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.252   0.257  -0.289  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.437   1.205   0.834  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.462   1.915   1.185  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.586   1.345   1.523  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.225  -0.405  -0.803  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.641  -0.112  -0.682  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.212   0.948  -0.051  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.097   2.221  -0.670  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.649   3.389  -0.107  0.00  0.00           N+0
HETATM   27  O   UNK     0       5.481   2.293  -1.752  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.047  -1.674  -1.667  0.00  0.00           C+0
HETATM   29  S   UNK     0       2.570  -2.568  -1.065  0.00  0.00           S+0
HETATM   30  C   UNK     0       1.338  -1.257  -1.128  0.00  0.00           C+0
HETATM   31  H   UNK     0       0.657  -2.977   2.553  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.573  -3.308   1.322  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.223  -3.406   0.930  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.080  -2.213  -1.462  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.629  -2.469  -0.590  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.491  -1.244  -1.855  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.578  -1.014  -0.578  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.614  -0.761   0.953  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.531   1.255  -0.137  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.543   1.015  -1.572  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.500   2.730  -0.143  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.500   2.006  -0.624  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.654   0.756  -1.347  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.378   0.337   1.698  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.809   0.948   2.418  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.129  -0.231  -1.740  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.083  -1.078  -0.197  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.115   4.291  -0.053  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.624   3.383   0.277  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.881  -2.360  -1.537  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.852  -1.338  -2.687  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.001  -1.051  -2.142  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   15   30                                             
CONECT    4    3    5   34                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   35   36                                             
CONECT    8    7    9   37   38                                             
CONECT    9    8   10   39   40                                             
CONECT   10    9   11   12   41                                             
CONECT   11   10   42   43                                                  
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   44                                                       
CONECT   15    3   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   30                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   45                                                       
CONECT   22   18   23   28                                                  
CONECT   23   22   24   46   47                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   48   49                                                  
CONECT   27   25                                                            
CONECT   28   22   29   50   51                                             
CONECT   29   28   30                                                       
CONECT   30   29    3   17   52                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   14                                                            
CONECT   45   21                                                            
CONECT   46   23                                                            
CONECT   47   23                                                            
CONECT   48   26                                                            
CONECT   49   26                                                            
CONECT   50   28                                                            
CONECT   51   28                                                            
CONECT   52   30                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

RDKit          3D

52 53  0  0  0  0  0  0  0  0999 V2000
    0.4325   -2.8681    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -1.5312    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -1.2024   -0.1394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5442   -0.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -0.9884   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -0.1859    0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -1.3710   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175   -0.5855   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856    0.8699   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6551    1.6620    0.1491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8990    1.1750   -0.4258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6748    1.4908    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892    1.8505    2.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7768    0.9320    2.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    0.2790   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    1.2657   -0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.0755   -0.4849 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    0.2568   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    1.2054    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    1.9151    1.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857    1.3446    1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -0.4051   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413   -0.1121   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124    0.9480   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968    2.2207   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490    3.3894   -0.1071 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806    2.2927   -1.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470   -1.6741   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -2.5684   -1.0650 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -1.2573   -1.1277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6573   -2.9774    2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -3.3075    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -3.4061    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -2.2129   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294   -2.4694   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -1.2436   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -1.0143   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -0.7606    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    1.2554   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    1.0154   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4996    2.7297   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5003    2.0056   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.7560   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3780    0.3367    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087    0.9478    2.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   -0.2306   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832   -1.0781   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    4.2911   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6239    3.3834    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814   -2.3598   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521   -1.3379   -2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -1.0508   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30  3  1  0
 30 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  1
 11 42  1  0
 11 43  1  0
 14 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 26 48  1  0
 26 49  1  0
 28 50  1  0
 28 51  1  0
 30 52  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(7S)-7-[(5-Amino-5-carboxy-1-hydroxypentylidene)amino]-3-[(C-hydroxycarbonimidoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator

Chemical Formula

C₁₆H₂₂N₄O₉S

Average Mass

446.4300 Da

Monoisotopic Mass

446.11075 Da

IUPAC Name

(6S,7S)-7-[(5R)-5-amino-5-carboxypentanamido]-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

(6S,7S)-7-[(5R)-5-amino-5-carboxypentanamido]-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CO[C@]1(NC(=O)CCCC(N)C(O)=O)C2SCC(COC(N)=O)=C(N2C1=O)C(O)=O

InChI Identifier

InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/t8?,14?,16-/m0/s1

InChI Key

LXWBXEWUSAABOA-YQIDSGEHSA-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
Actinomyces sp.	NPAtlas	4790552
Streptomyces clavuligerus	LOTUS Database	35616633

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	-2.5	ALOGPS
logP	-4.1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.64	ChemAxon
pKa (Strongest Basic)	9.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	211.58 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	100.4 m³·mol⁻¹	ChemAxon
Polarizability	42.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008205

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

417294

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

475326

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cephamycin C (NP0021457)

MOL for NP0021457 (Cephamycin C)

3D MOL for NP0021457 (Cephamycin C)

3D SDF for NP0021457 (Cephamycin C)

3D-SDF for NP0021457 (Cephamycin C)

PDB for NP0021457 (Cephamycin C)

3D PDB for NP0021457 (Cephamycin C)

SMILES for NP0021457 (Cephamycin C)

INCHI for NP0021457 (Cephamycin C)

Structure for NP0021457 (Cephamycin C)

3D Structure for NP0021457 (Cephamycin C)