MiMeDB: Showing metabocard for Cob(I)alamin (MMDBc0029764)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:40:39 UTC

Update Date

2022-08-31 17:16:47 UTC

MiMeDB ID

MMDBc0029764

Metabolite Identification

Common Name

Cob(I)alamin

Description

Cob(I)alamin is the substrate of the enzyme ATP:cob(I)alamin adenosyltransferase (EC 2.5.1.17), that converts reduced cob(I)alamin to the adenosylcobalamin co-factor required for the functional activity of methylmalonyl-CoA mutase (EC 5.4.99.2). Vitamin B12 (cobalamin) is a complex cobalt-containing molecule. It is synthesized in bacteria where it catalyzes numerous methyl transfer and intramolecular rearrangement reactions.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10191209102D          

 93104  0  0  1  0            999 V2000
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M  CHG  1  89  -1
M  END


  Mrv0541 10191209102D          

 93104  0  0  1  0            999 V2000
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   -0.0712   -7.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -7.9375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9964   -8.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -8.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -6.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3000   -5.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -7.3244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1974   -7.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -7.2080    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6780   -5.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   -6.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -6.5819    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -6.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 47  1  2  0  0  0  0
  1  2  1  0  0  0  0
 61  1  1  0  0  0  0
 49  2  1  0  0  0  0
  2 44  1  0  0  0  0
 49  3  1  0  0  0  0
 49 51  1  0  0  0  0
  3  4  1  1  0  0  0
  3 61  1  0  0  0  0
  4  5  1  0  0  0  0
  5 68  1  0  0  0  0
  5  6  2  0  0  0  0
 51  7  1  0  0  0  0
 51 14  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  6  0  0  0
 14  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 63  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 67  1  0  0  0  0
 17 18  2  0  0  0  0
 45 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 66  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  6  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 65  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 64  1  0  0  0  0
 42 43  2  0  0  0  0
 44 20  1  0  0  0  0
 44  7  1  0  0  0  0
 44 24  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  1  0  0  0
 51 52  1  6  0  0  0
 60 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 56  1  0  0  0  0
 54 55  2  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 58 90  1  1  0  0  0
 58 59  1  1  0  0  0
 58 91  1  0  0  0  0
 61 60  1  6  0  0  0
 61 62  1  1  0  0  0
 44 74  1  0  0  0  0
 47 25  1  0  0  0  0
 69 71  2  0  0  0  0
 69 76  1  0  0  0  0
 73 70  2  0  0  0  0
 70 78  1  0  0  0  0
 71 74  1  0  0  0  0
 71 73  1  0  0  0  0
 72 75  1  0  0  0  0
 72 74  2  0  0  0  0
 75 73  1  0  0  0  0
 80 75  1  1  0  0  0
 78 76  2  0  0  0  0
 76 77  1  0  0  0  0
 78 79  1  0  0  0  0
 80 85  1  0  0  0  0
 80 81  1  0  0  0  0
 82 81  1  0  0  0  0
 87 82  1  0  0  0  0
 82 83  1  6  0  0  0
 83 84  1  0  0  0  0
 85 87  1  0  0  0  0
 85 86  1  1  0  0  0
 87 88  1  1  0  0  0
 92 88  1  0  0  0  0
 92 89  1  0  0  0  0
 92 90  1  0  0  0  0
 92 93  2  0  0  0  0
M  CHG  1  89  -1
M  END
> <DATABASE_ID>
MMDBc0029764

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@]([H])(C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)N4C=[N](C5=CC(C)=C(C)C=C45)[Co]456N1C3=C(C)C1=[N]4C(=CC3=[N]5C(=C(C)C4=[N]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=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;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1

> <INCHI_KEY>
OMAOKVYASDIYQG-DSRCUDDDSA-L

> <FORMULA>
C62H88CoN13O14P

> <MOLECULAR_WEIGHT>
1329.3478

> <EXACT_MASS>
1328.564331295

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
134.4216174916112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
0.79

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_POLAR_SURFACE_AREA>
479.24

> <JCHEM_REFRACTIVITY>
348.4499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-02 g/l

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-OCT-12         0                                  
HETATM    1  C   UNK     0      -1.208  -2.922   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.417  -1.422   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.643  -2.551   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.896  -3.446   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.298  -2.809   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.447  -1.276   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -1.417   1.747   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.208   3.247   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.538   3.951   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.759   5.475   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.550   6.428   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.771   7.952   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.201   8.523   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.643   2.868   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.841   3.836   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.081   2.315   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.278   3.283   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.715   2.729   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.482   3.247   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.714   1.747   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.253   1.469   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.026   0.162   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.253  -1.152   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.714  -1.422   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.482  -2.922   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.858  -3.633   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.087  -5.156   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.520  -5.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.748  -7.243   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.181  -7.807   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.964  -2.551   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.155  -3.527   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.405  -2.008   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.964   2.868   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.219   3.760   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.620   3.119   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.875   4.010   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.730   5.543   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.858   3.951   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.260   4.589   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.006   5.484   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.408   6.122   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.556   7.655   0.000  0.00  0.00           O+0
HETATM   44 Co   UNK     0       0.112   0.255   0.000  0.00  0.00          Co+0
HETATM   45  C   UNK     0       0.168   4.012   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.168   5.552   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.168  -3.695   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.168  -5.235   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.932  -1.152   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0      -4.420  -0.753   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0      -2.932   1.515   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.420   1.117   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.872  -5.943   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.205  -6.713   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.539  -5.943   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0      -5.205  -8.253   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      -6.539  -9.023   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.539 -10.563   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0      -8.079 -10.563   0.000  0.00  0.00           H+0
HETATM   60  C   UNK     0      -3.872  -4.403   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.538  -3.633   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.538  -5.173   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      -0.561   8.906   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0       5.661   5.227   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0       9.275   3.369   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0       3.543  -8.202   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      -6.039   4.804   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0      -7.551  -3.704   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0       4.667 -10.615   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.127 -13.282   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       3.127 -10.615   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       0.690 -10.097   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.357 -11.949   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0       2.096  -9.470   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0       0.850 -11.628   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0       5.437 -11.949   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       6.977 -11.949   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       4.667 -13.282   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       5.437 -14.616   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -0.294 -12.659   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -0.133 -14.190   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -1.540 -14.817   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -1.860 -16.323   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -3.325 -16.799   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -1.800 -12.338   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -2.427 -10.932   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -2.570 -13.672   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -4.102 -13.833   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -5.312 -13.455   0.000  0.00  0.00           O-1
HETATM   90  O   UNK     0      -4.999 -10.563   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      -6.539 -12.103   0.000  0.00  0.00           C+0
HETATM   92  P   UNK     0      -4.104 -12.286   0.000  0.00  0.00           P+0
HETATM   93  O   UNK     0      -2.692 -12.346   0.000  0.00  0.00           O+0
CONECT    1   47    2   61                                                  
CONECT    2    1   49   44                                                  
CONECT    3   49    4   61                                                  
CONECT    4    3    5                                                       
CONECT    5    4   68    6                                                  
CONECT    6    5                                                            
CONECT    7   51    8   44                                                  
CONECT    8    7    9   45                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   63   13                                                  
CONECT   13   12                                                            
CONECT   14   51    9   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   67   18                                                  
CONECT   18   17                                                            
CONECT   19   45   20   39                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   44                                                  
CONECT   25   24   26   47                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   66   30                                                  
CONECT   30   29                                                            
CONECT   31   23   26   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   21   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   65   38                                                  
CONECT   38   37                                                            
CONECT   39   19   34   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   64   43                                                  
CONECT   43   42                                                            
CONECT   44    2   20    7   24                                             
CONECT   44   74                                        
CONECT   45    8   19   46                                                  
CONECT   46   45                                                            
CONECT   47    1   48   25                                                  
CONECT   48   47                                                            
CONECT   49    2    3   51   50                                             
CONECT   50   49                                                            
CONECT   51   49    7   14   52                                             
CONECT   52   51                                                            
CONECT   53   60   54                                                       
CONECT   54   53   56   55                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   90   59   91                                             
CONECT   59   58                                                            
CONECT   60   53   61                                                       
CONECT   61    1    3   60   62                                             
CONECT   62   61                                                            
CONECT   63   12                                                            
CONECT   64   42                                                            
CONECT   65   37                                                            
CONECT   66   29                                                            
CONECT   67   17                                                            
CONECT   68    5                                                            
CONECT   69   71   76                                                       
CONECT   70   73   78                                                       
CONECT   71   69   74   73                                                  
CONECT   72   75   74                                                       
CONECT   73   70   71   75                                                  
CONECT   74   44   71   72                                                  
CONECT   75   72   73   80                                                  
CONECT   76   69   78   77                                                  
CONECT   77   76                                                            
CONECT   78   70   76   79                                                  
CONECT   79   78                                                            
CONECT   80   75   85   81                                                  
CONECT   81   80   82                                                       
CONECT   82   81   87   83                                                  
CONECT   83   82   84                                                       
CONECT   84   83                                                            
CONECT   85   80   87   86                                                  
CONECT   86   85                                                            
CONECT   87   82   85   88                                                  
CONECT   88   87   92                                                       
CONECT   89   92                                                            
CONECT   90   58   92                                                       
CONECT   91   58                                                            
CONECT   92   88   89   90   93                                             
CONECT   93   92                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  208    0
END

Synonyms

Value	Source
Cob(I)alamin	ChEBI

Chemical Formula

C₆₂H₈₈CoN₁₃O₁₄P

Average Molecular Weight

1329.3478

Monoisotopic Molecular Weight

1328.564331295

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

18534-66-2

SMILES

[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@]([H])(C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)N4C=[N](C5=CC(C)=C(C)C=C45)[Co]456N1C3=C(C)C1=[N]4C(=CC3=[N]5C(=C(C)C4=[N]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=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;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1

InChI Key

OMAOKVYASDIYQG-DSRCUDDDSA-L

Chemical Taxonomy

Description

This compound belongs to the class of chemical entities 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

Chemical entities

Super Class

Organic compounds

Class

Organoheterocyclic compounds

Sub Class

Tetrapyrroles and derivatives

Direct Parent

Cobalamin derivatives

Alternative Parents

Substituents

Cobalamin
Metallotetrapyrrole skeleton
1-ribofuranosylbenzimidazole
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
Benzimidazole
Dialkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Benzenoid
Phosphoric acid ester
Alkyl phosphate
Heteroaromatic compound
Imidazole
Oxolane
Azole
Pyrrolidine
Pyrroline
Ketimine
Secondary alcohol
Organic transition metal salt
Secondary aliphatic amine
Azacycle
Enamine
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Secondary amine
Hydrocarbon derivative
Organic cobalt salt
Organic oxygen compound
Imine
Organonitrogen compound
Amine
Alcohol
Organooxygen compound
Organopnictogen compound
Organic nitrogen compound
Primary alcohol
Organic oxide
Organic salt
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:60488 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.033 g/L	ALOGPS
logP	0.79	ALOGPS
logS	-4.6	ALOGPS
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	479.24 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	348.45 m³·mol⁻¹	ChemAxon
Polarizability	134.42 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

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Related Health Condition	Evidence Type	Measured in Matrix	Reference
Dimethylglycine Dehydrogenase Deficiency	This associated disease is originally imported from HMDB metabolite HMDB0003429 concentration id 142810	Association	Human Blood	10102904	details
Cobalamin malabsorption	This associated disease is originally imported from HMDB metabolite HMDB0003429 concentration id 58955	Association	Human Blood	MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de)	details
Cobalamin malabsorption	This associated disease is originally imported from HMDB metabolite HMDB0003429 concentration id 58954	Association	Human Blood	MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de)	details

Microbial Sources

Phylum	Total species	Hosts and Body Sites	Microbial Links
Proteobacteria	252	Human Feces; Human	Unknown; Metabolic reconstruction
Firmicutes	484	Human Feces; Pig ; Human	Metabolic reconstruction
Actinobacteria	58	Human Feces; Human	Metabolic reconstruction
Verrucomicrobia	1	Human	Metabolic reconstruction
Bacteroidetes	226	Human Feces; Human	Metabolic reconstruction
Synergistetes	7	Human Feces	Metabolic reconstruction
Spirochaetes	2	Human Feces	Metabolic reconstruction
Fusobacteria	31	Human Feces; Human	Metabolic reconstruction
Euryarchaeota	8	Human Feces; Cattle	Metabolic reconstruction
Planctomycetes	2	Human Feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified							HMDB		details
Human	Detected and Quantified	0.000222			Adult (>18 years old)	Male	Dimethylglycinuria	HMDB	10102904	details
Human	Detected and Quantified		0.000150	0.000400	Adult (>18 years old)	Not Specified	Normal	HMDB	10102904	details
Human	Detected and Quantified	0.0003	0.00016	0.0005	Adult (>18 years old)	Both	Normal	HMDB	16239338	details
Human	Detected and Quantified	0.000407	0.000336	0.000540	Children (1 - 13 years old)	Both	Normal	HMDB	21270378	details
Human	Detected and Quantified	0.000094	0.000037	0.00015	Children (1-13 years old)	Both	Cobalamin malabsorption	HMDB	MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de)	details
Human	Detected and Quantified	0.00041	0.00015	0.00067	Adult (>18 years old)	Both	Cobalamin malabsorption	HMDB	MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de)	details

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

60488

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Zhang J, Dobson CM, Wu X, Lerner-Ellis J, Rosenblatt DS, Gravel RA: Impact of cblB mutations on the function of ATP:cob(I)alamin adenosyltransferase in disorders of vitamin B12 metabolism. Mol Genet Metab. 2006 Apr;87(4):315-22. doi: 10.1016/j.ymgme.2005.12.003. Epub 2006 Jan 24. [PubMed:16439175 ]

Showing metabocard for Cob(I)alamin (MMDBc0029764)

MOL for #<Metabolite:0x00007f4589587ae8>

3D MOL for #<Metabolite:0x00007f4589587ae8>

3D SDF for #<Metabolite:0x00007f4589587ae8>

3D-SDF for #<Metabolite:0x00007f4589587ae8>

PDB for #<Metabolite:0x00007f4589587ae8>

3D PDB for #<Metabolite:0x00007f4589587ae8>

SMILES for #<Metabolite:0x00007f4589587ae8>

INCHI for #<Metabolite:0x00007f4589587ae8>

Structure for #<Metabolite:0x00007f4589587ae8>

3D Structure for #<Metabolite:0x00007f4589587ae8>