NP-MRD: Showing NP-Card for Cob(II)alamin (NP0087488)

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Record Information

Version

1.0

Created at

2022-05-11 16:51:03 UTC

Updated at

2022-05-11 16:51:03 UTC

NP-MRD ID

NP0087488

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cob(II)alamin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251200592D          

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M  CHG  1  46   3
M  RAD  4  22   2  26   2  31   2  47   2
M  END


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    0.1666   -4.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -4.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1360   -0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    1.5465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151    0.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875   -2.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977   -3.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939   -2.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353   -3.0915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698   -4.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399   -2.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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 52 55  1  0  0  0  0
 55 56  1  1  0  0  0
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 57 60  1  0  0  0  0
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 55 61  1  0  0  0  0
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 61 62  1  1  0  0  0
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 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
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 68 70  2  0  0  0  0
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 27 71  1  0  0  0  0
 71 72  1  1  0  0  0
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 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
 71 77  1  0  0  0  0
 25 77  1  0  0  0  0
 77 78  1  1  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  2  0  0  0  0
 23 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 83 86  1  0  0  0  0
 21 86  1  0  0  0  0
 86 87  1  1  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  2  0  0  0  0
  2 92  1  1  0  0  0
 11 93  1  1  0  0  0
 40 94  1  6  0  0  0
 50 95  1  6  0  0  0
 52 96  1  1  0  0  0
 55 97  1  6  0  0  0
 61 98  1  6  0  0  0
 77 99  1  6  0  0  0
 86100  1  6  0  0  0
M  CHG  1  46   3
M  RAD  4  22   2  26   2  31   2  47   2
M  END
> <DATABASE_ID>
NP0087488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CO)O[C@]2([H])N3C=[N](C4=C3C=C(C)C(C)=C4)[Co+3]345N6C7[C@]([H])(CC(N)=O)[C@@](C)(CCC(=O)NC[C@@]([H])(C)OP(O)(=O)O[C@@]1([H])[C@@]2([H])O)C6=C(C)C1=[N]3C(=CC2=[N]4C(=C(C)C3=[N]5[C@]7(C)[C@@](C)(CC(N)=O)[C@]3([H])CCC(N)=O)[C@@](C)(CC(N)=O)[C@]2([H])CCC(N)=O)C(C)(C)[C@]1([H])CCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C62H89N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);/q-1;+4/b54-32-;/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;/m1./s1

> <INCHI_KEY>
WZKCNZHQCVHCKX-CDJWLNRFSA-N

> <FORMULA>
C62H89CoN13O14P

> <MOLECULAR_WEIGHT>
1330.3557

> <EXACT_MASS>
1329.572156327

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
134.31621064014783

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_POLAR_SURFACE_AREA>
476.41

> <JCHEM_REFRACTIVITY>
349.5717000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0       5.272  -4.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.873  -2.958   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.927  -1.743   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.401  -1.955   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.455  -0.741   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.051   0.713   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.930  -0.953   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.016   0.262   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.541   0.051   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.976   1.548   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.609   1.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.356   2.739   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.493   3.706   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.943   3.188   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -3.216   5.221   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.994   0.487   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -3.782  -1.038   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -2.267  -1.308   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.693  -3.209   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.006  -3.108   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.120  -4.688   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -3.659  -4.739   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.086  -6.219   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.036  -6.590   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.463  -6.012   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -7.353  -4.476   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -8.779  -3.896   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.945  -1.918   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.464  -1.595   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.220  -0.560   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -6.704  -0.830   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -5.979   0.529   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.120   1.596   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.047   1.638   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.075   2.973   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.889   2.983   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.156   4.354   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -7.970   5.661   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      -5.617   4.404   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.432   0.965   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.839   1.699   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.129   0.894   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.489   1.617   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0     -12.542   3.156   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0     -13.795   0.802   0.000  0.00  0.00           O+0
HETATM   46 Co   UNK     0      -1.015  -3.853   0.000  0.00  0.00          Co+3
HETATM   47  N   UNK     0      16.422  -8.184   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      14.883  -8.235   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      14.359  -6.787   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      12.879  -6.360   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.664  -7.307   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.389  -6.444   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.859  -7.022   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.657  -8.499   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.816  -4.964   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.869  -3.749   0.000  0.00  0.00           O+0
HETATM   57  P   UNK     0       8.344  -3.961   0.000  0.00  0.00           P+0
HETATM   58  O   UNK     0       8.583  -2.329   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       9.325  -2.576   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       7.398  -2.746   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      12.355  -4.913   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      13.256  -3.554   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      15.574  -5.841   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.849  -6.704   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      18.234  -6.031   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      18.344  -4.495   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      19.814  -3.789   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      17.068  -3.632   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      17.176  -2.063   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      15.683  -4.305   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -9.771  -5.075   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -10.875  -3.965   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -11.066  -6.054   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -12.455  -5.459   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0     -13.688  -6.382   0.000  0.00  0.00           N+0
HETATM   76  O   UNK     0     -12.638  -3.930   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -8.957  -6.382   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -9.573  -7.806   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -8.554  -9.090   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -9.120 -10.522   0.000  0.00  0.00           C+0
HETATM   81  N   UNK     0      -8.163 -11.728   0.000  0.00  0.00           N+0
HETATM   82  O   UNK     0     -10.643 -10.748   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -2.810  -7.082   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -1.749  -8.249   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -3.822  -8.305   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -1.595  -6.136   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -0.083  -6.514   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       0.311  -8.124   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       1.789  -8.554   0.000  0.00  0.00           C+0
HETATM   90  N   UNK     0       2.902  -7.489   0.000  0.00  0.00           N+0
HETATM   91  O   UNK     0       2.156 -10.050   0.000  0.00  0.00           O+0
HETATM   92  H   UNK     0       5.854  -1.306   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.994   2.887   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.735   0.415   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      13.230  -4.663   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.769  -6.127   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      12.122  -3.972   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      13.693  -5.771   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.344  -7.722   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.634  -4.751   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   60   92                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   18                                             
CONECT   10    9                                                            
CONECT   11    9   12   16   93                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   32                                                  
CONECT   17   16   18   46                                                  
CONECT   18   17    9   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   86                                                  
CONECT   22   21   23   46                                                  
CONECT   23   22   24   83                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   77                                                  
CONECT   26   25   27   46                                                  
CONECT   27   26   28   71                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   40                                                  
CONECT   31   30   32   46                                                  
CONECT   32   31   16   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35   36   40                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   34   30   41   94                                             
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   31   17   22   26                                             
CONECT   46   47                                        
CONECT   47   46   48   64                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   63                                                  
CONECT   50   49   51   61   95                                             
CONECT   51   50   52                                                       
CONECT   52   51   53   55   96                                             
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   56   61   97                                             
CONECT   56   55   57                                                       
CONECT   57   56   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57    2                                                       
CONECT   61   55   50   62   98                                             
CONECT   62   61                                                            
CONECT   63   49   64   70                                                  
CONECT   64   63   47   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   63                                                       
CONECT   71   27   72   73   77                                             
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   71   25   78   99                                             
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   23   84   85   86                                             
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   83   21   87  100                                             
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89                                                            
CONECT   92    2                                                            
CONECT   93   11                                                            
CONECT   94   40                                                            
CONECT   95   50                                                            
CONECT   96   52                                                            
CONECT   97   55                                                            
CONECT   98   61                                                            
CONECT   99   77                                                            
CONECT  100   86                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  222    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₈₉CoN₁₃O₁₄P

Average Mass

1330.3557 Da

Monoisotopic Mass

1329.57216 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]1(CO)O[C@]2([H])N3C=[N](C4=C3C=C(C)C(C)=C4)[Co+3]345N6C7[C@]([H])(CC(N)=O)[C@@](C)(CCC(=O)NC[C@@]([H])(C)OP(O)(=O)O[C@@]1([H])[C@@]2([H])O)C6=C(C)C1=[N]3C(=CC2=[N]4C(=C(C)C3=[N]5[C@]7(C)[C@@](C)(CC(N)=O)[C@]3([H])CCC(N)=O)[C@@](C)(CC(N)=O)[C@]2([H])CCC(N)=O)C(C)(C)[C@]1([H])CCC(N)=O

InChI Identifier

InChI=1S/C62H89N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);/q-1;+4/b54-32-;/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;/m1./s1

InChI Key

WZKCNZHQCVHCKX-CDJWLNRFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cobalamin derivatives. These are organic compounds containing a corrin ring, a cobalt atom, an a nucleotide moiety. Cobalamin Derivatives are actually derived from vitamin B12.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Corrinoids

Direct Parent

Cobalamin derivatives

Alternative Parents

Substituents

Cobalamin
Metallotetrapyrrole skeleton
Pentose phosphate
Benzimidazole
Fatty amide
Monosaccharide
Organic phosphoric acid derivative
Benzenoid
Fatty acyl
Pyrrolidine
Pyrroline
Tetrahydrofuran
Carboxamide group
Lactam
Primary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Azacycle
Organic metal salt
Organic transition metal salt
Carboxylic acid amidine
Carboxylic acid derivative
Metalloheterocycle
Amidine
Hydrocarbon derivative
Organopnictogen compound
Organic cobalt salt
Carbonyl group
Alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Primary alcohol
Organic salt
Organic nitrogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	476.41 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	349.57 m³·mol⁻¹	ChemAxon
Polarizability	134.32 Å³	ChemAxon
Number of Rings	12	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023883

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cob(II)alamin (NP0087488)

MOL for NP0087488 (Cob(II)alamin)

3D MOL for NP0087488 (Cob(II)alamin)

3D SDF for NP0087488 (Cob(II)alamin)

3D-SDF for NP0087488 (Cob(II)alamin)

PDB for NP0087488 (Cob(II)alamin)

3D PDB for NP0087488 (Cob(II)alamin)

SMILES for NP0087488 (Cob(II)alamin)

INCHI for NP0087488 (Cob(II)alamin)

Structure for NP0087488 (Cob(II)alamin)

3D Structure for NP0087488 (Cob(II)alamin)