MiMeDB: Showing metabocard for adenosylcob(III)inamide phosphate (MMDBc0055684)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:02:07 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055684

Metabolite Identification

Common Name

adenosylcob(III)inamide phosphate

Description

adenosylcobinamide phosphate(1-) belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom. Based on a literature review a small amount of articles have been published on adenosylcobinamide phosphate(1-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222022D          

100105  0  0  1  0            999 V2000
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M  CHG  4  49  -1  61  -1  62  -1  90   2
M  RAD  1  72   2
M  END


  Mrv1652306172222022D          

100105  0  0  1  0            999 V2000
    5.7620    2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0439    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0043   -1.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.7584    0.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2593    0.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593   -2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3143   -0.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2197   -0.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9726    0.2868    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    4.9451    2.2477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3488   -2.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 78 99  1  1  0  0  0
 81100  1  6  0  0  0
M  CHG  4  49  -1  61  -1  62  -1  90   2
M  RAD  1  72   2
M  END
> <DATABASE_ID>
MMDBc0055684

> <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([NH-])=O)[C@]3(C)CC(O)=N)[C@@]([H])(CCC([O-])=N)[C@]1(C)CC(O)=N)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1

> <INCHI_KEY>
MQCMBMUJJHSGIF-QMUWONGRSA-K

> <FORMULA>
C58H83CoN16O14P

> <MOLECULAR_WEIGHT>
1318.308

> <EXACT_MASS>
1317.534971

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
104.38402980427

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-cobalt(2+) ion [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-13-(3-azanidyl-3-oxopropyl)-18-[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-4-(2-{[(2R)-2-(phosphonooxy)propyl]-C-hydroxycarbonimidoyl}ethyl)-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-8-yl]propanecarboximidate

> <JCHEM_LOGP>
2.794575825666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
5.007095856664115

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3522161911634667

> <JCHEM_POLAR_SURFACE_AREA>
411.8200000000001

> <JCHEM_REFRACTIVITY>
340.3864999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-cobalt(2+) ion [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-13-(3-azanidyl-3-oxopropyl)-18-[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-4-(2-{[(2R)-2-(phosphonooxy)propyl]-C-hydroxycarbonimidoyl}ethyl)-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-8-yl]propanecarboximidate

> <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      10.756   4.412   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.604   3.836   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.718  -3.582   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.288   0.958   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.868   2.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.987   0.268   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.791  -0.587   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.790  -4.249   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.932  -3.241   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.588   1.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.011   1.086   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.992  -5.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.971   1.029   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.711  -0.275   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.175  -7.025   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.606   2.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.081   2.119   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.312  -1.933   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.023   3.173   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.520  -2.210   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.309  -5.683   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.281   5.408   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.806   5.624   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.469   2.795   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.824  -2.328   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.310   0.846   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.807   2.391   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.271  -4.360   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.241  -0.827   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.864   1.374   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.718   3.990   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.249   1.889   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.250  -0.330   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.896  -8.386   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.805  -1.559   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.967  -2.738   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.670  -6.404   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.181   3.764   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.232   3.819   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.948  -2.976   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.146   1.412   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.774  -1.116   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.716  -1.043   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.343   2.497   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.506   0.690   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.254  -0.693   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.254  -4.144   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.519  -2.627   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0     -11.632   1.212   0.000  0.00  0.00           N-1
HETATM   50  N   UNK     0      -3.067   0.975   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      -3.435  -8.442   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0       6.228  -0.078   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      -8.232  -4.255   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       2.975  -5.587   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       7.706   3.980   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      -3.914   0.162   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      -1.413   4.808   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       1.039   0.341   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      -0.841  -1.905   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0     -10.143   3.425   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.971  -1.691   0.000  0.00  0.00           O-1
HETATM   62  O   UNK     0      -1.079  -9.691   0.000  0.00  0.00           O-1
HETATM   63  O   UNK     0       6.876  -2.665   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -9.148  -1.750   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.725  -7.943   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.232   4.976   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.431   7.485   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      11.690   8.794   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      12.122   5.744   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      10.381   7.053   0.000  0.00  0.00           O+0
HETATM   71  P   UNK     0      11.906   7.269   0.000  0.00  0.00           P+0
HETATM   72  C   UNK     0      17.831  -3.411   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      25.149   1.451   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      20.112   2.221   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      19.077  -2.506   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      22.482   2.991   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      20.541  -2.982   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      21.447  -1.736   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      23.816   3.761   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      22.482   1.451   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      20.541  -0.490   0.000  0.00  0.00           C+0
HETATM   82  N   UNK     0      23.816   5.301   0.000  0.00  0.00           N+0
HETATM   83  N   UNK     0      25.149   2.991   0.000  0.00  0.00           N+0
HETATM   84  N   UNK     0      23.816   0.681   0.000  0.00  0.00           N+0
HETATM   85  N   UNK     0      21.017   3.466   0.000  0.00  0.00           N+0
HETATM   86  N   UNK     0      21.017   0.975   0.000  0.00  0.00           N+0
HETATM   87  O   UNK     0      21.017  -4.446   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      22.987  -1.736   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      19.077  -0.966   0.000  0.00  0.00           O+0
HETATM   90 Co   UNK     0     -13.016   0.535   0.000  0.00  0.00          Co+2
HETATM   91  H   UNK     0       9.231   4.196   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.124   2.375   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.727   2.527   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.811  -4.335   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.741  -2.283   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.183  -0.895   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      19.318  -4.027   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      22.062  -3.223   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      22.146  -0.364   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      19.452   0.599   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   44                                                            
CONECT    5   44                                                            
CONECT    6   45                                                            
CONECT    7   46                                                            
CONECT    8   47                                                            
CONECT    9   48                                                            
CONECT   10   13   26                                                       
CONECT   11   14   27                                                       
CONECT   12   15   28                                                       
CONECT   13   10   32                                                       
CONECT   14   11   33                                                       
CONECT   15   12   34                                                       
CONECT   16   17   38                                                       
CONECT   17   16   45                                                       
CONECT   18   29   35                                                       
CONECT   19   30   31                                                       
CONECT   20   36   46                                                       
CONECT   21   37   47                                                       
CONECT   22   23   55                                                       
CONECT   23    1   22   70   91                                             
CONECT   24    2   39   41                                                  
CONECT   25    3   40   42                                                  
CONECT   26   10   30   46   92                                             
CONECT   27   11   39   44   93                                             
CONECT   28   12   40   47   94                                             
CONECT   29   18   43   45   95                                             
CONECT   30   19   26   56                                                  
CONECT   31   19   44   57                                                  
CONECT   32   13   49   60                                                  
CONECT   33   14   50   61                                                  
CONECT   34   15   51   62                                                  
CONECT   35   18   52   63                                                  
CONECT   36   20   53   64                                                  
CONECT   37   21   54   65                                                  
CONECT   38   16   55   66                                                  
CONECT   39   24   27   57                                                  
CONECT   40   25   28   59                                                  
CONECT   41   24   45   58                                                  
CONECT   42   25   46   56                                                  
CONECT   43   29   48   58   96                                             
CONECT   44    4    5   27   31                                             
CONECT   45    6   17   29   41                                             
CONECT   46    7   20   26   42                                             
CONECT   47    8   21   28   48                                             
CONECT   48    9   43   47   59                                             
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53   36                                                            
CONECT   54   37                                                            
CONECT   55   22   38                                                       
CONECT   56   30   42                                                       
CONECT   57   31   39                                                       
CONECT   58   41   43                                                       
CONECT   59   40   48                                                       
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   71                                                            
CONECT   68   71                                                            
CONECT   69   71                                                            
CONECT   70   23   71                                                       
CONECT   71   67   68   69   70                                             
CONECT   72   75                                                            
CONECT   73   83   84                                                       
CONECT   74   85   86                                                       
CONECT   75   72   77   89   97                                             
CONECT   76   79   80   85                                                  
CONECT   77   75   78   87   98                                             
CONECT   78   77   81   88   99                                             
CONECT   79   76   82   83                                                  
CONECT   80   76   84   86                                                  
CONECT   81   78   86   89  100                                             
CONECT   82   79                                                            
CONECT   83   73   79                                                       
CONECT   84   73   80                                                       
CONECT   85   74   76                                                       
CONECT   86   74   80   81                                                  
CONECT   87   77                                                            
CONECT   88   78                                                            
CONECT   89   75   81                                                       
CONECT   91   23                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   43                                                            
CONECT   97   75                                                            
CONECT   98   77                                                            
CONECT   99   78                                                            
CONECT  100   81                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  210    0
END

Synonyms

Value	Source
Adenosylcob(III)inamide phosphate	ChEBI
Adenosylcob(III)inamide phosphoric acid	Generator
Adenosylcobinamide phosphoric acid(1-)	Generator

Molecular Formula

C₅₈H₈₃CoN₁₆O₁₄P

Average Mass

1318.308

Monoisotopic Mass

1317.534971

IUPAC Name

lambda2-cobalt(2+) ion [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-13-(3-azanidyl-3-oxopropyl)-18-[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-4-(2-{[(2R)-2-(phosphonooxy)propyl]-C-hydroxycarbonimidoyl}ethyl)-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-8-yl]propanecarboximidate

Traditional Name

lambda2-cobalt(2+) ion [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-13-(3-azanidyl-3-oxopropyl)-18-[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-4-(2-{[(2R)-2-(phosphonooxy)propyl]-C-hydroxycarbonimidoyl}ethyl)-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-8-yl]propanecarboximidate

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([NH-])=O)[C@]3(C)CC(O)=N)[C@@]([H])(CCC([O-])=N)[C@]1(C)CC(O)=N)OP(O)(O)=O

InChI Identifier

InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1

InChI Key

MQCMBMUJJHSGIF-QMUWONGRSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Metallotetrapyrroles

Direct Parent

Metallotetrapyrroles

Alternative Parents

Substituents

Metallotetrapyrrole skeleton
5'-deoxyribonucleoside
N-glycosyl compound
Glycosyl compound
6-aminopurine
Imidazopyrimidine
Purine
Phosphoethanolamine
Monoalkyl phosphate
Aminopyrimidine
Fatty amide
Fatty acyl
Imidolactam
Pyrimidine
N-substituted imidazole
Phosphoric acid ester
Organic phosphoric acid derivative
Alkyl phosphate
Azole
Heteroaromatic compound
Imidazole
Pyrrolidine
Pyrroline
Tetrahydrofuran
1,2-diol
Amino acid or derivatives
Primary carboxylic acid amide
Secondary alcohol
Ketimine
Secondary carboxylic acid amide
Carboxamide group
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Carboxylic acid derivative
Secondary aliphatic amine
Enamine
Azacycle
Organic transition metal salt
Carbene-type 1,3-dipolar compound
Secondary amine
Organic oxide
Organopnictogen compound
Amine
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic cobalt salt
Organic salt
Carbonyl group
Imine
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

organophosphate oxoanion (CHEBI:58502 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	2.79	ChemAxon
pKa (Strongest Acidic)	1.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	411.82 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	340.39 m³·mol⁻¹	ChemAxon
Polarizability	104.38 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	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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	Microbial Links
Bacteria	Proteobacteria	5	Human
Archaea/Archaea	Euryarchaeota	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

26331206

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

58502

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)inamide phosphate (MMDBc0055684)

MOL for #<Metabolite:0x00007fecf824aa58>

3D MOL for #<Metabolite:0x00007fecf824aa58>

3D SDF for #<Metabolite:0x00007fecf824aa58>

3D-SDF for #<Metabolite:0x00007fecf824aa58>

PDB for #<Metabolite:0x00007fecf824aa58>

3D PDB for #<Metabolite:0x00007fecf824aa58>

SMILES for #<Metabolite:0x00007fecf824aa58>

INCHI for #<Metabolite:0x00007fecf824aa58>

Structure for #<Metabolite:0x00007fecf824aa58>

3D Structure for #<Metabolite:0x00007fecf824aa58>