Showing metabocard for cob(II)inamide (MMDBc0055825)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:07:54 UTC
Update Date2022-08-12 20:09:28 UTC
Metabolite IDMMDBc0055825
Metabolite Identification
Common Namecob(II)inamide
Descriptionλ²-cobalt(2+) ion 3-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,14-bis[2-(C-hydroxycarbonimidoyl)ethyl]-3,8,19-tris[(C-hydroxycarbonimidoyl)methyl]-18-(2-{[(2R)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-9-yl]propan-1-aminide 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 very few articles have been published on λ²-cobalt(2+) ion 3-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,14-bis[2-(C-hydroxycarbonimidoyl)ethyl]-3,8,19-tris[(C-hydroxycarbonimidoyl)methyl]-18-(2-{[(2R)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-9-yl]propan-1-aminide.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fec904ffa18>


  Mrv1652306172222072D          

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M  CHG  2  49  -1  68   2
M  END
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3D MOL for #<Metabolite:0x00007fec904ffa18>

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3D SDF for #<Metabolite:0x00007fec904ffa18>

  Mrv1652306172222072D          

 74 77  0  0  1  0            999 V2000
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 28 12  1  6  0  0  0
 29 18  1  1  0  0  0
 30 19  2  0  0  0  0
 30 26  1  0  0  0  0
 19 31  1  4  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 34 15  1  0  0  0  0
 35 18  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 16  1  0  0  0  0
 39 24  2  0  0  0  0
 39 27  1  0  0  0  0
 40 25  2  0  0  0  0
 40 28  1  0  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
 43 29  1  0  0  0  0
 44  4  1  0  0  0  0
 44  5  1  0  0  0  0
 44 27  1  0  0  0  0
 44 31  1  0  0  0  0
 45  6  1  1  0  0  0
 45 17  1  6  0  0  0
 45 29  1  0  0  0  0
 45 41  1  0  0  0  0
 46  7  1  6  0  0  0
 46 20  1  1  0  0  0
 46 26  1  0  0  0  0
 46 42  1  0  0  0  0
 47  8  1  6  0  0  0
 47 21  1  1  0  0  0
 47 28  1  0  0  0  0
 48  9  1  6  0  0  0
 48 43  1  0  0  0  0
 48 47  1  0  0  0  0
 49 32  1  0  0  0  0
 50 33  2  0  0  0  0
 51 34  2  0  0  0  0
 52 35  2  0  0  0  0
 53 36  2  0  0  0  0
 54 37  2  0  0  0  0
 55 22  1  4  0  0  0
 55 38  2  0  0  0  0
 56 30  1  0  0  0  0
 56 42  2  0  0  0  0
 57 31  2  0  0  0  0
 57 39  1  0  0  0  0
 58 41  2  0  0  0  0
 58 43  1  0  0  0  0
 59 40  1  0  0  0  0
 59 48  1  0  0  0  0
 23 60  1  6  0  0  0
 61 32  2  0  0  0  0
 62 33  1  0  0  0  0
 63 34  1  0  0  0  0
 64 35  1  0  0  0  0
 65 36  1  0  0  0  0
 66 37  1  0  0  0  0
 67 38  1  0  0  0  0
 23 69  1  6  0  0  0
 26 70  1  1  0  0  0
 27 71  1  6  0  0  0
 28 72  1  1  0  0  0
 29 73  1  6  0  0  0
 43 74  1  1  0  0  0
M  CHG  2  49  -1  68   2
M  END
> <DATABASE_ID>
MMDBc0055825

> <DATABASE_NAME>
MIME

> <SMILES>
[Co++].[H][C@](C)(O)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

> <INCHI_IDENTIFIER>
InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1

> <INCHI_KEY>
GFVWZOGCSKVPRA-JFYQDRLCSA-M

> <FORMULA>
C48H72CoN11O8

> <MOLECULAR_WEIGHT>
990.106

> <EXACT_MASS>
989.489179

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
100.6225522169776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-cobalt(2+) ion 3-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,14-bis[2-(C-hydroxycarbonimidoyl)ethyl]-3,8,19-tris[(C-hydroxycarbonimidoyl)methyl]-18-(2-{[(2R)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-9-yl]propan-1-aminide

> <JCHEM_LOGP>
-2.627622796061467

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
5.3627243789326995

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.974569288744145

> <JCHEM_PKA_STRONGEST_BASIC>
9.068846447579347

> <JCHEM_POLAR_SURFACE_AREA>
359.6300000000001

> <JCHEM_REFRACTIVITY>
308.41299999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-cobalt(2+) ion 3-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,14-bis[2-(C-hydroxycarbonimidoyl)ethyl]-3,8,19-tris(C-hydroxycarbonimidoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-9-yl]propan-1-aminide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fec904ffa18>
Download
PDB for #<Metabolite:0x00007fec904ffa18>
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      17.559   4.297   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.781   1.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.459  -6.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889  -1.798   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.309  -0.475   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.164  -2.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.614  -3.343   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.967  -7.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.109  -5.996   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.411  -1.050   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.188  -1.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.185  -8.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.794  -1.727   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.466  -3.030   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.002  -9.781   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.783  -0.421   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.259  -0.637   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.489  -4.689   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.155   0.417   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.657  -4.965   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.486  -8.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.459   2.653   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.983   2.869   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.646   0.040   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.353  -5.084   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.867  -1.910   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.370  -0.365   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.906  -7.115   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.418  -3.582   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.314  -1.381   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.460   1.235   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.072  -0.867   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.927  -3.086   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.281 -11.142   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.983  -4.314   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.789  -5.494   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.847  -9.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.359   1.008   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.946   1.064   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.229  -5.732   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.323  -1.344   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.404  -3.871   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.893  -3.798   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.834  -0.259   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.683  -2.065   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.923  -3.449   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.431  -6.899   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.697  -5.382   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -4.455  -1.544   0.000  0.00  0.00           N-1
HETATM   50  N   UNK     0       4.110  -1.781   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0       3.742 -11.197   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      13.405  -2.834   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      -1.055  -7.011   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      10.152  -8.342   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      14.883   1.224   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       3.263  -2.594   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       5.765   2.052   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       8.216  -2.415   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       6.336  -4.661   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0      17.933   1.656   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.966   0.669   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.206  -4.446   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.099 -12.447   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      14.054  -5.421   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.970  -4.505   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       8.903 -10.699   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      12.409   2.220   0.000  0.00  0.00           O+0
HETATM   68 Co   UNK     0      -5.838  -2.220   0.000  0.00  0.00          Co+2
HETATM   69  H   UNK     0      16.034   4.081   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.053  -0.381   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.904  -0.229   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.366  -7.090   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.918  -5.039   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.360  -3.651   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   60   69                                             
CONECT   24    2   39   41                                                  
CONECT   25    3   40   42                                                  
CONECT   26   10   30   46   70                                             
CONECT   27   11   39   44   71                                             
CONECT   28   12   40   47   72                                             
CONECT   29   18   43   45   73                                             
CONECT   30   19   26   56                                                  
CONECT   31   19   44   57                                                  
CONECT   32   13   49   61                                                  
CONECT   33   14   50   62                                                  
CONECT   34   15   51   63                                                  
CONECT   35   18   52   64                                                  
CONECT   36   20   53   65                                                  
CONECT   37   21   54   66                                                  
CONECT   38   16   55   67                                                  
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   74                                             
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   23                                                            
CONECT   61   32                                                            
CONECT   62   33                                                            
CONECT   63   34                                                            
CONECT   64   35                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   69   23                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   43                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END

Download
3D PDB for #<Metabolite:0x00007fec904ffa18>
Download
SMILES for #<Metabolite:0x00007fec904ffa18>
[Co++].[H][C@](C)(O)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
Download
INCHI for #<Metabolite:0x00007fec904ffa18>
InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1
Download
SynonymsNot Available
Molecular FormulaC48H72CoN11O8
Average Mass990.106
Monoisotopic Mass989.489179
IUPAC Namelambda2-cobalt(2+) ion 3-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,14-bis[2-(C-hydroxycarbonimidoyl)ethyl]-3,8,19-tris[(C-hydroxycarbonimidoyl)methyl]-18-(2-{[(2R)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-9-yl]propan-1-aminide
Traditional Namelambda2-cobalt(2+) ion 3-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,14-bis[2-(C-hydroxycarbonimidoyl)ethyl]-3,8,19-tris(C-hydroxycarbonimidoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-9-yl]propan-1-aminide
CAS Registry NumberNot Available
SMILES
[Co++].[H][C@](C)(O)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
InChI Identifier
InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1
InChI KeyGFVWZOGCSKVPRA-JFYQDRLCSA-M