MiMeDB: Showing metabocard for adenosylcob(III)alamin 5'-phosphate (MMDBc0055683)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:02:05 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055683

Metabolite Identification

Common Name

adenosylcob(III)alamin 5'-phosphate

Description

adenosylcobalamin 5'-phosphate(2-) 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. Based on a literature review very few articles have been published on adenosylcobalamin 5'-phosphate(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222022D          

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M  CHG  7  75   1  76  -1  77  -1  78  -1  79  -1  80  -1 113   2
M  RAD  1  95   2
M  END


  Mrv1652306172222022D          

127135  0  0  1  0            999 V2000
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M  CHG  7  75   1  76  -1  77  -1  78  -1  79  -1  80  -1 113   2
M  RAD  1  95   2
M  END
> <DATABASE_ID>
MMDBc0055683

> <DATABASE_NAME>
MIME

> <SMILES>
[Co++].[H][C@]1([CH2])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O.[H][C@@](C)(CN=C(O)CC[C@@]1(C)C2=N[C@]([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])(COP(O)(O)=O)O[C@]([H])([N+]2=CNC3=C2C=C(C)C(C)=C3)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1

> <INCHI_KEY>
ZKESCEDFYCGFMC-OUCXYWSSSA-J

> <FORMULA>
C72H99CoN18O20P2

> <MOLECULAR_WEIGHT>
1657.572

> <EXACT_MASS>
1656.610118

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
212

> <JCHEM_AVERAGE_POLARIZABILITY>
136.91248097647195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-cobalt(2+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy({[(2R)-1-({1-hydroxy-3-[(1R,2R,3R,4R,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-[(phosphonooxy)methyl]oxolan-2-yl]-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl

> <JCHEM_LOGP>
0.9850937611949226

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.9065638706641779

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1121847552597863

> <JCHEM_POLAR_SURFACE_AREA>
531.9800000000001

> <JCHEM_REFRACTIVITY>
462.8110999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-cobalt(2+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy([(2R)-1-({1-hydroxy-3-[(1R,2R,3R,4R,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-[(phosphonooxy)methyl]oxolan-2-yl]-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      14.362  14.491   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.375  13.742   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.833   1.282   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.318   0.706   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.641  -6.712   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.210  -2.173   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.790  -0.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.065  -2.862   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.713  -3.717   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.132  -7.379   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.991  -6.371   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.510  -1.424   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.912  -2.044   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.915  -8.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.893  -2.101   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.633  -3.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.097 -10.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.684  -0.795   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.159  -1.011   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.011  11.903   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.023  11.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.389  -5.063   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.945   0.043   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.442  -5.340   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.613  -8.813   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.359   2.278   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.730   7.194   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.417   7.937   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.940  13.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.446  12.636   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.884   2.494   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.453  -0.335   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.746  -5.458   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.232  -2.284   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.729  -0.739   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.193  -7.490   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.682  -3.957   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.786  -1.756   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.588  10.422   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.094  10.048   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.266   7.089   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.640   0.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -14.171  -1.241   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.172  -3.460   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.819 -11.516   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.883  -4.689   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.889  -5.868   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.252  -9.534   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.259   0.634   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.154   0.689   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.870  -6.107   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.578   6.158   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.084   5.784   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.777  -1.718   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.696  -4.246   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.207  -4.173   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.683   7.694   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.266  -0.634   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.416  -2.440   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -10.177  -3.823   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.669  -7.274   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.403  -5.757   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0     -14.065   0.295   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      -6.990  -2.155   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      -5.001 -12.821   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0       2.306  -3.208   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0     -12.155  -7.385   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0      -0.947  -8.717   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0       3.784   0.850   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0      15.405   9.117   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      -7.836  -2.968   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0      -5.335   1.678   0.000  0.00  0.00           N+0
HETATM   73  N   UNK     0      -2.883  -2.789   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0      -4.764  -5.035   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0      12.988   8.512   0.000  0.00  0.00           N+1
HETATM   76  O   UNK     0     -15.554  -1.918   0.000  0.00  0.00           O-1
HETATM   77  O   UNK     0      -6.893  -4.821   0.000  0.00  0.00           O-1
HETATM   78  O   UNK     0      -7.358 -11.572   0.000  0.00  0.00           O-1
HETATM   79  O   UNK     0       2.954  -5.795   0.000  0.00  0.00           O-1
HETATM   80  O   UNK     0     -13.070  -4.880   0.000  0.00  0.00           O-1
HETATM   81  O   UNK     0      -2.197 -11.073   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       1.310   1.846   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      12.759   5.169   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       9.191   8.996   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       6.635  10.715   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       8.773  11.133   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       7.768   5.664   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       8.200   2.614   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       7.053   8.578   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      10.255   8.269   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       6.459   3.923   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       9.509   4.355   0.000  0.00  0.00           O+0
HETATM   93  P   UNK     0       7.913   9.855   0.000  0.00  0.00           P+0
HETATM   94  P   UNK     0       7.984   4.139   0.000  0.00  0.00           P+0
HETATM   95  C   UNK     0      19.805  -3.411   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      27.124   1.451   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      22.087   2.221   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      21.051  -2.506   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      24.456   2.991   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      22.516  -2.982   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      23.421  -1.736   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      25.790   3.761   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      24.456   1.451   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      22.516  -0.490   0.000  0.00  0.00           C+0
HETATM  105  N   UNK     0      25.790   5.301   0.000  0.00  0.00           N+0
HETATM  106  N   UNK     0      27.124   2.991   0.000  0.00  0.00           N+0
HETATM  107  N   UNK     0      25.790   0.681   0.000  0.00  0.00           N+0
HETATM  108  N   UNK     0      22.992   3.466   0.000  0.00  0.00           N+0
HETATM  109  N   UNK     0      22.992   0.975   0.000  0.00  0.00           N+0
HETATM  110  O   UNK     0      22.992  -4.446   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      24.961  -1.736   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      21.051  -0.966   0.000  0.00  0.00           O+0
HETATM  113 Co   UNK     0     -16.938  -2.595   0.000  0.00  0.00          Co+2
HETATM  114  H   UNK     0       5.309   1.066   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0     -10.046  -0.755   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.195  -0.603   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.733  -7.465   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.181  -5.413   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0       8.475   5.768   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      11.233   4.657   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0      10.659   7.212   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.739  -4.025   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0      13.004   6.903   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0      21.292  -4.027   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0      24.037  -3.223   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0      24.120  -0.364   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0      21.427   0.599   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   89                                                       
CONECT   28   70   75                                                       
CONECT   29    1   20   30                                                  
CONECT   30    2   21   29                                                  
CONECT   31    3   26   91  114                                             
CONECT   32    4   50   54                                                  
CONECT   33    5   51   55                                                  
CONECT   34   12   38   60  115                                             
CONECT   35   13   50   58  116                                             
CONECT   36   14   51   61  117                                             
CONECT   37   22   56   59  118                                             
CONECT   38   23   34   71                                                  
CONECT   39   20   40   70                                                  
CONECT   40   21   39   75                                                  
CONECT   41   27   53   90  119                                             
CONECT   42   23   58   72                                                  
CONECT   43   15   63   76                                                  
CONECT   44   16   64   77                                                  
CONECT   45   17   65   78                                                  
CONECT   46   22   66   79                                                  
CONECT   47   24   67   80                                                  
CONECT   48   25   68   81                                                  
CONECT   49   18   69   82                                                  
CONECT   50   32   35   72                                                  
CONECT   51   33   36   74                                                  
CONECT   52   53   57   83  120                                             
CONECT   53   41   52   92  121                                             
CONECT   54   32   59   73                                                  
CONECT   55   33   60   71                                                  
CONECT   56   37   62   73  122                                             
CONECT   57   52   75   90  123                                             
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   43                                                            
CONECT   77   44                                                            
CONECT   78   45                                                            
CONECT   79   46                                                            
CONECT   80   47                                                            
CONECT   81   48                                                            
CONECT   82   49                                                            
CONECT   83   52                                                            
CONECT   84   93                                                            
CONECT   85   93                                                            
CONECT   86   93                                                            
CONECT   87   94                                                            
CONECT   88   94                                                            
CONECT   89   27   93                                                       
CONECT   90   41   57                                                       
CONECT   91   31   94                                                       
CONECT   92   53   94                                                       
CONECT   93   84   85   86   89                                             
CONECT   94   87   88   91   92                                             
CONECT   95   98                                                            
CONECT   96  106  107                                                       
CONECT   97  108  109                                                       
CONECT   98   95  100  112  124                                             
CONECT   99  102  103  108                                                  
CONECT  100   98  101  110  125                                             
CONECT  101  100  104  111  126                                             
CONECT  102   99  105  106                                                  
CONECT  103   99  107  109                                                  
CONECT  104  101  109  112  127                                             
CONECT  105  102                                                            
CONECT  106   96  102                                                       
CONECT  107   96  103                                                       
CONECT  108   97   99                                                       
CONECT  109   97  103  104                                                  
CONECT  110  100                                                            
CONECT  111  101                                                            
CONECT  112   98  104                                                       
CONECT  114   31                                                            
CONECT  115   34                                                            
CONECT  116   35                                                            
CONECT  117   36                                                            
CONECT  118   37                                                            
CONECT  119   41                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   56                                                            
CONECT  123   57                                                            
CONECT  124   98                                                            
CONECT  125  100                                                            
CONECT  126  101                                                            
CONECT  127  104                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  270    0
END

Synonyms

Value	Source
Adenosylcob(III)alamin 5'-phosphate	ChEBI
Adenosylcob(III)alamin 5'-phosphoric acid	Generator
Adenosylcobalamin 5'-phosphoric acid(2-)	Generator

Molecular Formula

C₇₂H₉₉CoN₁₈O₂₀P₂

Average Mass

1657.572

Monoisotopic Mass

1656.610118

IUPAC Name

lambda2-cobalt(2+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy({[(2R)-1-({1-hydroxy-3-[(1R,2R,3R,4R,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-[(phosphonooxy)methyl]oxolan-2-yl]-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl

Traditional Name

lambda2-cobalt(2+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy([(2R)-1-({1-hydroxy-3-[(1R,2R,3R,4R,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-[(phosphonooxy)methyl]oxolan-2-yl]-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl

CAS Registry Number

Not Available

SMILES

[Co++].[H][C@]1([CH2])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O.[H][C@@](C)(CN=C(O)CC[C@@]1(C)C2=N[C@]([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])(COP(O)(O)=O)O[C@]([H])([N+]2=CNC3=C2C=C(C)C(C)=C3)[C@]1([H])O

InChI Identifier

InChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1

InChI Key

ZKESCEDFYCGFMC-OUCXYWSSSA-J

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
1-ribofuranosylbenzimidazole
Pentose phosphate
Pentose-5-phosphate
5'-deoxyribonucleoside
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Benzimidazole
Imidazopyrimidine
Purine
Phosphoethanolamine
Aminopyrimidine
Dialkyl phosphate
Monoalkyl phosphate
Imidolactam
Benzenoid
Fatty amide
Alkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Pyrroline
Pyrrolidine
Primary carboxylic acid amide
Secondary alcohol
Secondary carboxylic acid amide
Ketimine
Carboxamide group
Organic transition metal salt
Carboximidic acid
Secondary amine
Carbene-type 1,3-dipolar compound
Azacycle
Oxacycle
Carboximidic acid derivative
Carboxylic acid derivative
Secondary aliphatic amine
Enamine
Organic salt
Organic cobalt salt
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Alcohol
Amine
Imine
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Primary amine
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

organophosphate oxoanion (CHEBI:60493 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	0.99	ChemAxon
pKa (Strongest Acidic)	1.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	531.98 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	462.81 m³·mol⁻¹	ChemAxon
Polarizability	136.91 Å³	ChemAxon
Number of Rings	11	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	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Bacteria	Firmicutes	40	Human feces; Human ; Catfish
Bacteria	Proteobacteria	121	Human ; Human feces; Sheep ; Pig
Bacteria	Chlorobi	7
Bacteria	Actinobacteria	22	Human ; Cattle
Bacteria	Deinococcus-thermus	1
Bacteria	Thermotogae	4
Bacteria	Fusobacteria	1	Human ; Human feces
Archaea/Archaea	Euryarchaeota	21
Bacteria	Chloroflexi	2
Bacteria	Spirochaetes	5	Human
Bacteria	Cyanobacteria	8
Archaea/Archaea	Crenarchaeota	11
Archaea	Crenarchaeota	1
Bacteria	nah	1
Bacteria	Nitrospirae	1

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

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

29367943

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

60493

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for adenosylcob(III)alamin 5'-phosphate (MMDBc0055683)

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