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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:37:17 UTC

Update Date

2021-09-26 23:00:49 UTC

HMDB ID

HMDB0249763

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cefiderocol

Description

Cefiderocol belongs to the class of organic compounds known as 3'-quaternary ammonium cephalosporins. These are cephalosporins that are substituted at the 3'-position by a quaternary ammonium group. Based on a literature review very few articles have been published on Cefiderocol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cefiderocol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cefiderocol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112108372D          

 50 54  0  0  0  0            999 V2000
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 24 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  CHG  2  29   1  50  -1
M  END

HMDB0249763
     RDKit          3D
Cefiderocol
 84 88  0  0  0  0  0  0  0  0999 V2000
    8.4749   -2.9195   -2.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
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 50 84  1  0
M  CHG  2  17  -1  20   1
M  END


  Mrv1652309112108372D          

 50 54  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  9 16  1  0  0  0  0
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 34 35  1  0  0  0  0
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 37 38  2  0  0  0  0
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 40 47  1  0  0  0  0
 24 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  CHG  2  29   1  50  -1
M  END
> <DATABASE_ID>
HMDB0249763

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(ON=C(C(=O)NC1C2SCC(C[N+]3(CCNC(=O)C4=C(Cl)C(O)=C(O)C=C4)CCCC3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47)

> <INCHI_KEY>
DBPPRLRVDVJOCL-UHFFFAOYSA-N

> <FORMULA>
C30H34ClN7O10S2

> <MOLECULAR_WEIGHT>
752.21

> <EXACT_MASS>
751.1497104

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
73.2288308766486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({7-[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)-1-{2-[(2-chloro-3,4-dihydroxyphenyl)formamido]ethyl}pyrrolidin-1-ium

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
-3.313716207618958

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.233140235541578

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4868969940592853

> <JCHEM_PKA_STRONGEST_BASIC>
2.95792833142849

> <JCHEM_POLAR_SURFACE_AREA>
256.9

> <JCHEM_REFRACTIVITY>
204.0978

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({7-[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)-1-{2-[(2-chloro-3,4-dihydroxyphenyl)formamido]ethyl}pyrrolidin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249763
     RDKit          3D
Cefiderocol
 84 88  0  0  0  0  0  0  0  0999 V2000
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 46 82  1  0
 46 83  1  0
 50 84  1  0
M  CHG  2  17  -1  20   1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -8.616  -5.380   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.218  -3.893   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.819  -2.405   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.705  -3.494   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -10.794  -4.583   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0     -10.104  -2.007   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -6.730  -4.292   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -5.641  -3.203   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.154  -3.601   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.755  -5.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.317  -5.641   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      -2.398  -7.178   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      -3.885  -7.577   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.724  -6.285   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -4.437  -9.015   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -3.065  -2.512   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.463  -1.025   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -1.577  -2.911   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.488  -1.822   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.052  -1.822   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.052  -0.282   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.488  -0.282   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.577   0.807   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.386   0.488   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.719  -0.282   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.719  -1.822   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0       2.386  -2.592   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0       5.053   0.488   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.387  -0.282   0.000  0.00  0.00           N+1
HETATM   30  C   UNK     0       7.851  -0.758   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.851  -2.298   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.387  -2.774   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.481  -1.528   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.013   1.125   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.108   2.371   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       6.734   3.778   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       5.829   5.024   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.297   4.863   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.455   6.431   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.550   7.676   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.176   9.083   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.708   9.244   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.613   7.998   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.987   6.591   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.334  10.651   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.271  10.329   0.000  0.00  0.00           O+0
HETATM   47 Cl   UNK     0       4.019   7.515   0.000  0.00  0.00          Cl+0
HETATM   48  C   UNK     0       2.386   2.028   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.719   2.798   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.052   2.798   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13                                                            
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   19   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   48                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   20                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30   33   34                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29                                                       
CONECT   34   29   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47   40                                                            
CONECT   48   24   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

COMPND    HMDB0249763
HETATM    1  C1  UNL     1       8.475  -2.919  -2.996  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.450  -1.660  -2.114  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.885  -2.031  -0.702  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.136  -1.174  -2.102  1.00  0.00           O  
HETATM    5  N1  UNL     1       6.757  -0.093  -1.441  1.00  0.00           N  
HETATM    6  C4  UNL     1       5.921   0.028  -0.450  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.274  -1.172   0.051  1.00  0.00           C  
HETATM    8  O2  UNL     1       5.716  -2.268  -0.562  1.00  0.00           O  
HETATM    9  N2  UNL     1       4.324  -1.303   1.020  1.00  0.00           N  
HETATM   10  C6  UNL     1       3.374  -1.442   1.988  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.630  -0.357   2.634  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.998   0.703   3.228  1.00  0.00           O  
HETATM   13  N3  UNL     1       1.412  -0.990   2.315  1.00  0.00           N  
HETATM   14  C8  UNL     1      -0.039  -1.014   2.417  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.556  -0.653   3.722  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.739  -0.595   4.056  1.00  0.00           O  
HETATM   17  O5  UNL     1       0.360  -0.324   4.753  1.00  0.00           O1-
HETATM   18  C10 UNL     1      -0.802  -1.296   1.367  1.00  0.00           C  
HETATM   19  C11 UNL     1      -2.273  -1.329   1.501  1.00  0.00           C  
HETATM   20  N4  UNL     1      -3.021  -0.364   0.705  1.00  0.00           N1+
HETATM   21  C12 UNL     1      -3.386  -1.025  -0.517  1.00  0.00           C  
HETATM   22  C13 UNL     1      -4.822  -1.225  -0.797  1.00  0.00           C  
HETATM   23  N5  UNL     1      -5.656  -0.083  -0.961  1.00  0.00           N  
HETATM   24  C14 UNL     1      -7.043  -0.352  -1.191  1.00  0.00           C  
HETATM   25  O6  UNL     1      -7.501  -1.514  -1.240  1.00  0.00           O  
HETATM   26  C15 UNL     1      -7.961   0.747  -1.380  1.00  0.00           C  
HETATM   27  C16 UNL     1      -8.643   1.394  -0.379  1.00  0.00           C  
HETATM   28  C17 UNL     1      -9.504   2.431  -0.659  1.00  0.00           C  
HETATM   29  C18 UNL     1      -9.717   2.862  -1.941  1.00  0.00           C  
HETATM   30  O7  UNL     1     -10.571   3.900  -2.287  1.00  0.00           O  
HETATM   31  C19 UNL     1      -9.030   2.210  -2.946  1.00  0.00           C  
HETATM   32  O8  UNL     1      -9.193   2.591  -4.293  1.00  0.00           O  
HETATM   33  C20 UNL     1      -8.174   1.182  -2.703  1.00  0.00           C  
HETATM   34 CL1  UNL     1      -7.322   0.373  -3.998  1.00  0.00          CL  
HETATM   35  C21 UNL     1      -4.157   0.001   1.539  1.00  0.00           C  
HETATM   36  C22 UNL     1      -4.225   1.483   1.646  1.00  0.00           C  
HETATM   37  C23 UNL     1      -3.124   2.026   0.807  1.00  0.00           C  
HETATM   38  C24 UNL     1      -2.292   0.823   0.434  1.00  0.00           C  
HETATM   39  C25 UNL     1      -0.311  -1.591  -0.013  1.00  0.00           C  
HETATM   40  S1  UNL     1       1.506  -1.672  -0.151  1.00  0.00           S  
HETATM   41  C26 UNL     1       2.048  -2.076   1.536  1.00  0.00           C  
HETATM   42  C27 UNL     1       5.785   1.394   0.107  1.00  0.00           C  
HETATM   43  C28 UNL     1       6.443   2.469  -0.496  1.00  0.00           C  
HETATM   44  S2  UNL     1       6.071   3.751   0.566  1.00  0.00           S  
HETATM   45  C29 UNL     1       5.124   2.884   1.689  1.00  0.00           C  
HETATM   46  N6  UNL     1       4.493   3.391   2.894  1.00  0.00           N  
HETATM   47  N7  UNL     1       5.141   1.658   1.193  1.00  0.00           N  
HETATM   48  C30 UNL     1       9.348  -0.636  -2.695  1.00  0.00           C  
HETATM   49  O9  UNL     1       8.871   0.445  -3.088  1.00  0.00           O  
HETATM   50  O10 UNL     1      10.707  -0.869  -2.801  1.00  0.00           O  
HETATM   51  H1  UNL     1       8.912  -2.657  -3.997  1.00  0.00           H  
HETATM   52  H2  UNL     1       7.428  -3.273  -3.094  1.00  0.00           H  
HETATM   53  H3  UNL     1       9.088  -3.679  -2.478  1.00  0.00           H  
HETATM   54  H4  UNL     1       8.349  -1.335   0.001  1.00  0.00           H  
HETATM   55  H5  UNL     1       9.953  -1.937  -0.526  1.00  0.00           H  
HETATM   56  H6  UNL     1       8.446  -3.033  -0.518  1.00  0.00           H  
HETATM   57  H7  UNL     1       4.340  -2.658   0.860  1.00  0.00           H  
HETATM   58  H8  UNL     1       3.666  -2.173   2.872  1.00  0.00           H  
HETATM   59  H9  UNL     1      -2.656  -1.457   2.512  1.00  0.00           H  
HETATM   60  H10 UNL     1      -2.534  -2.390   1.056  1.00  0.00           H  
HETATM   61  H11 UNL     1      -2.975  -0.383  -1.354  1.00  0.00           H  
HETATM   62  H12 UNL     1      -2.817  -1.986  -0.632  1.00  0.00           H  
HETATM   63  H13 UNL     1      -5.327  -1.939  -0.104  1.00  0.00           H  
HETATM   64  H14 UNL     1      -4.870  -1.780  -1.795  1.00  0.00           H  
HETATM   65  H15 UNL     1      -5.361   0.910  -0.933  1.00  0.00           H  
HETATM   66  H16 UNL     1      -8.479   1.050   0.652  1.00  0.00           H  
HETATM   67  H17 UNL     1     -10.015   2.906   0.156  1.00  0.00           H  
HETATM   68  H18 UNL     1     -11.111   4.439  -1.649  1.00  0.00           H  
HETATM   69  H19 UNL     1      -9.808   3.351  -4.567  1.00  0.00           H  
HETATM   70  H20 UNL     1      -5.105  -0.479   1.235  1.00  0.00           H  
HETATM   71  H21 UNL     1      -4.017  -0.374   2.603  1.00  0.00           H  
HETATM   72  H22 UNL     1      -5.234   1.869   1.349  1.00  0.00           H  
HETATM   73  H23 UNL     1      -4.082   1.872   2.691  1.00  0.00           H  
HETATM   74  H24 UNL     1      -3.484   2.600  -0.077  1.00  0.00           H  
HETATM   75  H25 UNL     1      -2.477   2.752   1.381  1.00  0.00           H  
HETATM   76  H26 UNL     1      -2.038   0.970  -0.648  1.00  0.00           H  
HETATM   77  H27 UNL     1      -1.310   0.879   0.956  1.00  0.00           H  
HETATM   78  H28 UNL     1      -0.726  -0.961  -0.797  1.00  0.00           H  
HETATM   79  H29 UNL     1      -0.640  -2.655  -0.226  1.00  0.00           H  
HETATM   80  H30 UNL     1       1.846  -3.082   1.865  1.00  0.00           H  
HETATM   81  H31 UNL     1       7.046   2.470  -1.423  1.00  0.00           H  
HETATM   82  H32 UNL     1       4.630   2.804   3.739  1.00  0.00           H  
HETATM   83  H33 UNL     1       3.961   4.279   2.877  1.00  0.00           H  
HETATM   84  H34 UNL     1      11.212  -1.640  -2.419  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3    4   48
CONECT    3   54   55   56
CONECT    4    5
CONECT    5    6    6
CONECT    6    7   42
CONECT    7    8    8    9
CONECT    9   10   57
CONECT   10   11   41   58
CONECT   11   12   12   13
CONECT   13   14   41
CONECT   14   15   18   18
CONECT   15   16   16   17
CONECT   18   19   39
CONECT   19   20   59   60
CONECT   20   21   35   38
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   65
CONECT   24   25   25   26
CONECT   26   27   27   33
CONECT   27   28   66
CONECT   28   29   29   67
CONECT   29   30   31
CONECT   30   68
CONECT   31   32   33   33
CONECT   32   69
CONECT   33   34
CONECT   35   36   70   71
CONECT   36   37   72   73
CONECT   37   38   74   75
CONECT   38   76   77
CONECT   39   40   78   79
CONECT   40   41
CONECT   41   80
CONECT   42   43   43   47
CONECT   43   44   81
CONECT   44   45
CONECT   45   46   47   47
CONECT   46   82   83
CONECT   48   49   49   50
CONECT   50   84
END

HMDB0249763
     RDKit          3D
Cefiderocol
 84 88  0  0  0  0  0  0  0  0999 V2000
    8.4749   -2.9195   -2.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4503   -1.6604   -2.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852   -2.0314   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1362   -1.1744   -2.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573   -0.0930   -1.4412 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    0.0276   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740   -1.1715    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -2.2677   -0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240   -1.3028    1.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -1.4417    1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296   -0.3574    2.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983    0.7033    3.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -0.9902    2.3155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -1.0138    2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -0.6533    3.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -0.5952    4.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.3238    4.7531 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8015   -1.2964    1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -1.3290    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205   -0.3636    0.7055 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.3865   -1.0248   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223   -1.2254   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6555   -0.0829   -0.9605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0428   -0.3521   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5006   -1.5137   -1.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9608    0.7470   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6429    1.3938   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5041    2.4307   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7170    2.8618   -1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5712    3.9003   -2.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0300    2.2101   -2.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1930    2.5912   -4.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1738    1.1825   -2.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3221    0.3726   -3.9980 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    0.0011    1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252    1.4833    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240    2.0260    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    0.8229    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -1.5909   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -1.6722   -0.1510 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -2.0757    1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847    1.3942    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430    2.4687   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    3.7512    0.5661 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239    2.8841    1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    3.3909    2.8945 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407    1.6575    1.1929 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484   -0.6363   -2.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8715    0.4454   -3.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070   -0.8686   -2.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9122   -2.6565   -3.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4277   -3.2728   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0876   -3.6789   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3487   -1.3348    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9528   -1.9375   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4464   -3.0326   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399   -2.6582    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -2.1735    2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -1.4566    2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -2.3896    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -0.3831   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -1.9855   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3272   -1.9386   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699   -1.7796   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613    0.9102   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4787    1.0502    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0145    2.9065    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1107    4.4386   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8082    3.3508   -4.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052   -0.4790    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170   -0.3737    2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337    1.8687    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818    1.8715    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    2.5998   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    2.7519    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    0.9695   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    0.8786    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -0.9608   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -2.6548   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -3.0819    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    2.4700   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    2.8040    3.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607    4.2786    2.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2117   -1.6397   -2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 20 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 18 39  1  0
 39 40  1  0
 40 41  1  0
  6 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
  2 48  1  0
 48 49  2  0
 48 50  1  0
 41 10  1  0
 47 42  1  0
 41 13  1  0
 38 20  1  0
 33 26  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
  9 57  1  0
 10 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 27 66  1  0
 28 67  1  0
 30 68  1  0
 32 69  1  0
 35 70  1  0
 35 71  1  0
 36 72  1  0
 36 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  0
 38 77  1  0
 39 78  1  0
 39 79  1  0
 41 80  1  0
 43 81  1  0
 46 82  1  0
 46 83  1  0
 50 84  1  0
M  CHG  2  17  -1  20   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄ClN₇O₁₀S₂

Average Molecular Weight

752.21

Monoisotopic Molecular Weight

751.1497104

IUPAC Name

1-({7-[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)-1-{2-[(2-chloro-3,4-dihydroxyphenyl)formamido]ethyl}pyrrolidin-1-ium

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(ON=C(C(=O)NC1C2SCC(C[N+]3(CCNC(=O)C4=C(Cl)C(O)=C(O)C=C4)CCCC3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C(O)=O

InChI Identifier

InChI=1S/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47)

InChI Key

DBPPRLRVDVJOCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-quaternary ammonium cephalosporins. These are cephalosporins that are substituted at the 3'-position by a quaternary ammonium group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

3'-quaternary ammonium cephalosporins

Alternative Parents

Substituents

3'-quaternary ammonium cephalosporin
N-acyl-alpha amino acid or derivatives
Halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Alpha-amino acid or derivatives
Chlorocatechol
Benzoic acid or derivatives
Benzamide
3-chlorocatechol
2-chlorophenol
3-chlorophenol
2-halophenol
3-halophenol
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Halobenzene
Chlorobenzene
2,4-disubstituted 1,3-thiazole
1,3-thiazol-2-amine
Benzenoid
N-alkylpyrrolidine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Meta-thiazine
Tetraalkylammonium salt
Heteroaromatic compound
Vinylogous halide
Thiazole
Tertiary carboxylic acid amide
Quaternary ammonium salt
Pyrrolidine
Azole
Amino acid
Secondary carboxylic acid amide
Carboxylic acid salt
Carboxamide group
Azetidine
Amino acid or derivatives
Azacycle
Dialkylthioether
Hemithioaminal
Thioether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic zwitterion
Primary amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0249763)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.84	ALOGPS
logP	-3.3	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	2.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	256.9 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	204.1 m³·mol⁻¹	ChemAxon
Polarizability	73.23 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	254.355	30932474
DeepCCS	[M-H]-	252.031	30932474
DeepCCS	[M-2H]-	284.944	30932474
DeepCCS	[M+Na]+	260.096	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.4298 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.46 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	926.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	174.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	141.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	85.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	337.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	506.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1086.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	703.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	307.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1191.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	315.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	428.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	472.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	207.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefiderocol	CC(C)(ON=C(C(=O)NC1C2SCC(C[N+]3(CCNC(=O)C4=C(Cl)C(O)=C(O)C=C4)CCCC3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C(O)=O	7184.1	Standard polar	33892256
Cefiderocol	CC(C)(ON=C(C(=O)NC1C2SCC(C[N+]3(CCNC(=O)C4=C(Cl)C(O)=C(O)C=C4)CCCC3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C(O)=O	4614.5	Standard non polar	33892256
Cefiderocol	CC(C)(ON=C(C(=O)NC1C2SCC(C[N+]3(CCNC(=O)C4=C(Cl)C(O)=C(O)C=C4)CCCC3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C(O)=O	6330.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefiderocol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64880080

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefiderocol

METLIN ID

Not Available

PubChem Compound

134715497

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cefiderocol (HMDB0249763)

MOL for HMDB0249763 (Cefiderocol)

3D MOL for HMDB0249763 (Cefiderocol)

3D SDF for HMDB0249763 (Cefiderocol)

3D-SDF for HMDB0249763 (Cefiderocol)

PDB for HMDB0249763 (Cefiderocol)

3D PDB for HMDB0249763 (Cefiderocol)

SMILES for HMDB0249763 (Cefiderocol)

INCHI for HMDB0249763 (Cefiderocol)

Structure for HMDB0249763 (Cefiderocol)

3D Structure for HMDB0249763 (Cefiderocol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra