MiMeDB: Showing metabocard for Cob(II)alamin (MMDBc0029824)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:43:14 UTC

Update Date

2022-12-15 22:51:48 UTC

Metabolite ID

MMDBc0029824

Metabolite Identification

Common Name

Cob(II)alamin

Description

Cob(II)alamin is the product of reduction catalyzed by the microsomal enzyme. It is an intermediate of porphyrin and chlorophyll metabolism. (KEGG)

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311242100182D          

101107  0  0  0  0            999 V2000
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 53 99  1  6  0  0  0
100 56  1  0  0  0  0
 57101  1  6  0  0  0
M  CHG  4  75   1  77  -1  78  -1  91   4
M  END


  Mrv1652311242100182D          

101107  0  0  0  0            999 V2000
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    6.9978    0.0000    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53 99  1  6  0  0  0
100 56  1  0  0  0  0
 57101  1  6  0  0  0
M  CHG  4  75   1  77  -1  78  -1  91   4
M  END
> <DATABASE_ID>
MMDBc0029824

> <DATABASE_NAME>
MIME

> <SMILES>
[Co+4].[H][C@@](C)(CN=C(O)CCC1(C)C2=NC([H])([C@]1([H])CC(O)=N)[C@]1(C)NC(=C(C)C3=NC(=CC4=NC(=C2C)[C@@]([H])(CCC([O-])=N)C4(C)C)[C@@]([H])(CCC([O-])=N)[C@]3(C)CC(O)=N)[C@@]([H])(CCC(O)=N)[C@]1(C)CC(O)=N)OP(O)(=O)O[C@]1([H])[C@@]([H])(CO)O[C@]([H])([N+]2=CNC3=C2C=C(C)C(C)=C3)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C62H90N13O14P.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,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+4/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59?,60+,61+,62+;/m1./s1

> <INCHI_KEY>
QDYKIIMTNDYRAM-IOLCPYRZSA-M

> <FORMULA>
C62H89CoN13O14P

> <MOLECULAR_WEIGHT>
1330.376

> <EXACT_MASS>
1329.570505

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda4-cobalt(4+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy({[(2R)-1-({1-hydroxy-3-[(1R,3R,8S,13S,14S,18S,19S)-8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
1.1086597925282549

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
4.944610527293002

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8091777127095998

> <JCHEM_POLAR_SURFACE_AREA>
476.96000000000015

> <JCHEM_REFRACTIVITY>
420.2872999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lambda4-cobalt(4+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy([(2R)-1-({1-hydroxy-3-[(1R,3R,8S,13S,14S,18S,19S)-8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy)phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-NOV-21         0                                  
HETATM    1  C   UNK     0      -4.600  13.704   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.811  10.631   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.289   4.361   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.561   0.796   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.762  -6.621   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.331  -2.082   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.912  -0.759   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.943  -2.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.564  -5.249   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.746  -7.289   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.888  -6.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.631  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.967  -1.954   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.036  -8.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.526   0.203   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.246  -3.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.575  -8.815   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.563  -0.704   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.038  -0.920   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.939  13.521   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.150  10.448   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.268  -4.972   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.066   0.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.834  -3.627   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.266  -8.722   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.663   1.721   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.540   5.956   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.651  11.731   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.322  12.845   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.428  11.308   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.714   2.933   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.425  -0.244   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.868  -5.368   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.354  -2.193   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.150  -0.648   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.315  -7.399   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.197  -3.866   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.907  -1.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.661  12.662   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.766  11.125   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.359   6.945   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.761   0.951   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.803   1.062   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.293  -3.370   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.296 -10.176   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.762  -4.598   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.694  -4.904   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.626  -9.443   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.138   0.724   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.725   0.780   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.991  -6.016   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.048   7.875   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.865   6.570   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.102  -1.628   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.817  -4.155   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.672  -4.082   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.036   9.056   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.387  -0.543   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.463  -2.349   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.298  -3.732   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.210  -7.183   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.476  -5.666   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      -7.698   2.599   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      -2.015  -4.730   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      -4.835 -10.231   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0       7.185  -3.117   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      -9.230  -4.799   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0       2.682 -10.983   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0       6.188   1.937   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0       0.833  13.036   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      -2.958  -2.877   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0      -0.456   1.768   0.000  0.00  0.00           N+0
HETATM   73  N   UNK     0       1.995  -2.699   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0       0.115  -4.945   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0       0.662  10.550   0.000  0.00  0.00           N+1
HETATM   76  O   UNK     0       4.987   6.484   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -9.187   0.386   0.000  0.00  0.00           O-1
HETATM   78  O   UNK     0      -2.111  -2.065   0.000  0.00  0.00           O-1
HETATM   79  O   UNK     0      -2.479 -11.481   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       7.833  -5.705   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -7.017  -6.288   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       3.931  -8.626   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       8.663   0.940   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -1.488   7.981   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       0.027   2.980   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       2.452   4.879   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       2.465   8.481   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       2.189   2.717   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       0.290   5.142   0.000  0.00  0.00           O+0
HETATM   90  P   UNK     0       1.240   3.929   0.000  0.00  0.00           P+0
HETATM   91 Co   UNK     0      13.063   0.000   0.000  0.00  0.00          Co+4
HETATM   92  H   UNK     0       5.239   3.149   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.168  -0.665   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.684  -0.513   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.854  -7.374   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.226  -5.406   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.549   5.416   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.744   6.554   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.419   5.133   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.953  -5.596   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.465   9.401   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6   58                                                            
CONECT    7   58                                                            
CONECT    8   59                                                            
CONECT    9   60                                                            
CONECT   10   61                                                            
CONECT   11   62                                                            
CONECT   12   15   34                                                       
CONECT   13   16   35                                                       
CONECT   14   17   36                                                       
CONECT   15   12   43                                                       
CONECT   16   13   44                                                       
CONECT   17   14   45                                                       
CONECT   18   19   49                                                       
CONECT   19   18   59                                                       
CONECT   20   29   39                                                       
CONECT   21   30   40                                                       
CONECT   22   37   46                                                       
CONECT   23   38   42                                                       
CONECT   24   47   60                                                       
CONECT   25   48   61                                                       
CONECT   26   31   69                                                       
CONECT   27   41   76                                                       
CONECT   28   70   75                                                       
CONECT   29    1   20   30                                                  
CONECT   30    2   21   29                                                  
CONECT   31    3   26   88   92                                             
CONECT   32    4   50   54                                                  
CONECT   33    5   51   55                                                  
CONECT   34   12   38   60   93                                             
CONECT   35   13   50   58   94                                             
CONECT   36   14   51   61   95                                             
CONECT   37   22   56   59   96                                             
CONECT   38   23   34   71                                                  
CONECT   39   20   40   70                                                  
CONECT   40   21   39   75                                                  
CONECT   41   27   53   87   97                                             
CONECT   42   23   58   72                                                  
CONECT   43   15   63   77                                                  
CONECT   44   16   64   78                                                  
CONECT   45   17   65   79                                                  
CONECT   46   22   66   80                                                  
CONECT   47   24   67   81                                                  
CONECT   48   25   68   82                                                  
CONECT   49   18   69   83                                                  
CONECT   50   32   35   72                                                  
CONECT   51   33   36   74                                                  
CONECT   52   53   57   84   98                                             
CONECT   53   41   52   89   99                                             
CONECT   54   32   59   73                                                  
CONECT   55   33   60   71                                                  
CONECT   56   37   62   73  100                                             
CONECT   57   52   75   87  101                                             
CONECT   58    6    7   35   42                                             
CONECT   59    8   19   37   54                                             
CONECT   60    9   24   34   55                                             
CONECT   61   10   25   36   62                                             
CONECT   62   11   56   61   74                                             
CONECT   63   43                                                            
CONECT   64   44                                                            
CONECT   65   45                                                            
CONECT   66   46                                                            
CONECT   67   47                                                            
CONECT   68   48                                                            
CONECT   69   26   49                                                       
CONECT   70   28   39                                                       
CONECT   71   38   55                                                       
CONECT   72   42   50                                                       
CONECT   73   54   56                                                       
CONECT   74   51   62                                                       
CONECT   75   28   40   57                                                  
CONECT   76   27                                                            
CONECT   77   43                                                            
CONECT   78   44                                                            
CONECT   79   45                                                            
CONECT   80   46                                                            
CONECT   81   47                                                            
CONECT   82   48                                                            
CONECT   83   49                                                            
CONECT   84   52                                                            
CONECT   85   90                                                            
CONECT   86   90                                                            
CONECT   87   41   57                                                       
CONECT   88   31   90                                                       
CONECT   89   53   90                                                       
CONECT   90   85   86   88   89                                             
CONECT   92   31                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   41                                                            
CONECT   98   52                                                            
CONECT   99   53                                                            
CONECT  100   56                                                            
CONECT  101   57                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  214    0
END

Synonyms

Not Available

Molecular Formula

C₆₂H₈₉CoN₁₃O₁₄P

Average Mass

1330.376

Monoisotopic Mass

1329.570505

IUPAC Name

lambda4-cobalt(4+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy({[(2R)-1-({1-hydroxy-3-[(1R,3R,8S,13S,14S,18S,19S)-8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium

Traditional Name

lambda4-cobalt(4+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy([(2R)-1-({1-hydroxy-3-[(1R,3R,8S,13S,14S,18S,19S)-8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy)phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium

CAS Registry Number

14463-33-3

SMILES

[Co+4].[H][C@@](C)(CN=C(O)CCC1(C)C2=NC([H])([C@]1([H])CC(O)=N)[C@]1(C)NC(=C(C)C3=NC(=CC4=NC(=C2C)[C@@]([H])(CCC([O-])=N)C4(C)C)[C@@]([H])(CCC([O-])=N)[C@]3(C)CC(O)=N)[C@@]([H])(CCC(O)=N)[C@]1(C)CC(O)=N)OP(O)(=O)O[C@]1([H])[C@@]([H])(CO)O[C@]([H])([N+]2=CNC3=C2C=C(C)C(C)=C3)[C@]1([H])O

InChI Identifier

InChI=1S/C62H90N13O14P.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,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+4/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59?,60+,61+,62+;/m1./s1

InChI Key

QDYKIIMTNDYRAM-IOLCPYRZSA-M

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.027 g/L	ALOGPS
logP	3.14	ALOGPS
logP	1.11	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	476.96 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	420.29 m³·mol⁻¹	ChemAxon
Polarizability	0 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Mitochondria

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000449	Aquacobalamin	Cob(II)alamin	Not Available	NADH:Cob (III)Alamine Oxidoreductase	VMH	14633777
MMDBr0000450	Cob(II)alamin	Cob(II)alamin	Methylmalonic aciduria (cobalamin deficiency) cbla type	Cob(II)Alamine Transport, Mitochondrial	VMH	12438653 14633777 6313022
MMDBr0004279	S-Adenosylmethionine	S-Adenosylhomocysteine	Not Available	Methionine Synthase	VMH	10377254
MMDBr0007735	Cob(I)alamin	Cob(II)alamin	Not Available	NADH cobIIalamin oxidoreductase	VMH	30371894
MMDBr0007736	Adenosine triphosphate	ADP	Not Available	Cob(II)alamin transport via ABC system	VMH	30371894
MMDBr0014852	Adenosine triphosphate	coenzyme B12	Corrinoid adenosyltransferase	Transfers of an adenosyl group	RHEA	34755880
MMDBr0025439	Cob(II)alamin	Hydrogen Ion	Cobalamin adenosyltransferase	Transfers of an adenosyl group	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	246	Human feces; Human sputum; Human ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	416	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human supragingival plaque	Metabolic reconstruction
Bacteria	Actinobacteria	59	Human feces; Human ; Human subgingival plaque; Cattle	Metabolic reconstruction
Bacteria	Bacteroidetes	225	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	7	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	2	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	27	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	8		Metabolic reconstruction
Bacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Bacteria/NULL	Proteobacteria	1	Human feces; Human sputum; Human ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kolhouse JF, Utley C, Stabler SP, Allen RH: Mechanism of conversion of human apo- to holomethionine synthase by various forms of cobalamin. J Biol Chem. 1991 Dec 5;266(34):23010-5. [PubMed:1744096 ]
Pezacka EH: Identification and characterization of two enzymes involved in the intracellular metabolism of cobalamin. Cyanocobalamin beta-ligand transferase and microsomal cob(III)alamin reductase. Biochim Biophys Acta. 1993 Jun 11;1157(2):167-77. doi: 10.1016/0304-4165(93)90061-c. [PubMed:8507652 ]

Showing metabocard for Cob(II)alamin (MMDBc0029824)

MOL for #<Metabolite:0x00007f5a8c00d7a8>

3D MOL for #<Metabolite:0x00007f5a8c00d7a8>

3D SDF for #<Metabolite:0x00007f5a8c00d7a8>

3D-SDF for #<Metabolite:0x00007f5a8c00d7a8>

PDB for #<Metabolite:0x00007f5a8c00d7a8>

3D PDB for #<Metabolite:0x00007f5a8c00d7a8>

SMILES for #<Metabolite:0x00007f5a8c00d7a8>

INCHI for #<Metabolite:0x00007f5a8c00d7a8>

Structure for #<Metabolite:0x00007f5a8c00d7a8>

3D Structure for #<Metabolite:0x00007f5a8c00d7a8>