NP-MRD: Showing NP-Card for Adenosyl cobyrinic acid a,c diamide (NP0086702)

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Record Information

Version

2.0

Created at

2022-05-11 16:28:36 UTC

Updated at

2022-05-11 16:28:36 UTC

NP-MRD ID

NP0086702

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Adenosyl cobyrinic acid a,c diamide

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251200392D          

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M  RAD  3  20   2  37   2  41   2
M  END


  Mrv0541 02251200392D          

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    9.0682    2.2037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7012    2.5136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5222    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    3.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6616    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2876    4.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    5.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    5.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9589    4.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270    3.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2791    4.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    4.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    5.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    5.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    5.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -2.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    1.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9892   -0.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    1.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448    2.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    3.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    3.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    4.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 43 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 41 52  1  0  0  0  0
  4 52  1  0  0  0  0
 20 52  1  0  0  0  0
 37 52  1  0  0  0  0
 52 53  1  0  0  0  0
 54 53  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  1  0  0  0
 56 61  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 61 70  1  0  0  0  0
 64 70  1  0  0  0  0
 38 71  1  0  0  0  0
 71 72  1  6  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
 71 77  1  0  0  0  0
 36 77  1  0  0  0  0
 77 78  1  6  0  0  0
 77 79  1  1  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  2  0  0  0  0
  6 83  1  6  0  0  0
 22 84  1  1  0  0  0
 43 85  1  1  0  0  0
 54 86  1  1  0  0  0
 56 87  1  1  0  0  0
 57 88  1  6  0  0  0
 59 89  1  6  0  0  0
 71 90  1  1  0  0  0
M  CHG  1  52   1
M  RAD  3  20   2  37   2  41   2
M  END
> <DATABASE_ID>
NP0086702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(C[Co+]234N5C6[C@]([H])(CC(O)=O)[C@@](C)(CCC(O)=O)C5=C(C)C5=[N]2C(=CC2=[N]3C(=C(C)C3=[N]4[C@]6(C)[C@@](C)(CC(N)=O)[C@]3([H])CCC(O)=O)[C@@](C)(CC(N)=O)[C@]2([H])CCC(O)=O)C(C)(C)[C@]5([H])CCC(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C45H61N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/b38-21-;;/t23-,24-,25-,26+,40?,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1

> <INCHI_KEY>
WJNICOVSCOZTLV-OPIDPZFUSA-N

> <FORMULA>
C55H73CoN11O15

> <MOLECULAR_WEIGHT>
1187.166

> <EXACT_MASS>
1186.461960915

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
120.0878310243801

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
0.94

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
452.86

> <JCHEM_REFRACTIVITY>
294.6068000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      10.172  -2.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.008  -1.281   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.589  -1.799   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.658  -0.610   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.239  -1.128   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.293  -2.638   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.368  -4.029   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.778  -5.566   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.397  -7.017   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.620  -6.604   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.746  -3.053   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.190  -4.483   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.978  -4.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.983  -5.393   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.274  -6.947   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.802  -8.431   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.801  -6.781   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.816   0.201   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.135  -1.171   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.659   1.454   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.728   2.644   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.309   2.126   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.059   3.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.477   3.461   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.017   3.706   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.161   5.245   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.290   2.838   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.364   0.616   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.831   1.065   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.188  -0.527   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.049  -1.513   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -0.412  -3.007   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      -1.504  -1.038   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.553   4.408   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.319   5.329   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.833   5.210   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       6.991   4.240   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       8.271   5.042   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.939   4.037   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.603   2.680   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       9.518   1.630   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      10.182   0.273   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.677   0.485   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.526  -0.957   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.678  -2.093   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.261  -2.184   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      16.733  -1.720   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      15.538  -3.712   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.938   1.973   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.597   1.674   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.473   2.644   0.000  0.00  0.00           C+0
HETATM   52 Co   UNK     0       6.956   1.679   0.000  0.00  0.00          Co+1
HETATM   53  C   UNK     0       7.521   2.943   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.925   3.403   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.033   2.377   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      11.352   3.115   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.058   4.596   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      12.193   5.691   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.557   4.774   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      10.260   6.194   0.000  0.00  0.00           O+0
HETATM   61  N   UNK     0      12.723   2.481   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      13.017   1.000   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      14.517   0.822   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      15.150   2.193   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.593   2.640   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0      17.702   1.614   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      16.927   4.114   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      15.818   5.139   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      14.376   4.692   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      14.041   3.219   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       7.904   6.507   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       8.702   7.947   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       9.870   9.003   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      11.408   9.339   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      11.603  10.870   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      12.990   9.243   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       6.397   6.611   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       6.121   8.175   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       5.584   8.033   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       4.817   9.449   0.000  0.00  0.00           C+0
HETATM   81  N   UNK     0       3.428  10.099   0.000  0.00  0.00           N+0
HETATM   82  O   UNK     0       5.112  11.024   0.000  0.00  0.00           O+0
HETATM   83  H   UNK     0       5.225  -4.380   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.364   2.119   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      13.047  -0.213   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.243   1.968   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.030   4.503   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      11.374   6.458   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.016   5.811   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.872   8.538   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   52                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7   11   83                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6    3   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    5   19   20   28                                             
CONECT   19   18                                                            
CONECT   20   18   21   52                                                  
CONECT   21   20   22   34                                                  
CONECT   22   21   23   28   84                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   18   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   21   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   77                                                  
CONECT   37   36   38   52                                                  
CONECT   38   37   39   71                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42   52                                                  
CONECT   42   41    2   43                                                  
CONECT   43   42   44   49   85                                             
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   43   40   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   41    4   20   37                                             
CONECT   52   53                                        
CONECT   53   52   54                                                       
CONECT   54   53   55   59   86                                             
CONECT   55   54   56                                                       
CONECT   56   55   57   61   87                                             
CONECT   57   56   58   59   88                                             
CONECT   58   57                                                            
CONECT   59   57   54   60   89                                             
CONECT   60   59                                                            
CONECT   61   56   62   70                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   70                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   61   64                                                  
CONECT   71   38   72   77   90                                             
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   71   36   78   79                                             
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83    6                                                            
CONECT   84   22                                                            
CONECT   85   43                                                            
CONECT   86   54                                                            
CONECT   87   56                                                            
CONECT   88   57                                                            
CONECT   89   59                                                            
CONECT   90   71                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  200    0
END

View in JSmol

Synonyms

Value	Source
Adenosyl cobyrinate a,c diamide	Generator

Chemical Formula

C₅₅H₇₃CoN₁₁O₁₅

Average Mass

1187.1660 Da

Monoisotopic Mass

1186.46196 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]1(C[Co+]234N5C6[C@]([H])(CC(O)=O)[C@@](C)(CCC(O)=O)C5=C(C)C5=[N]2C(=CC2=[N]3C(=C(C)C3=[N]4[C@]6(C)[C@@](C)(CC(N)=O)[C@]3([H])CCC(O)=O)[C@@](C)(CC(N)=O)[C@]2([H])CCC(O)=O)C(C)(C)[C@]5([H])CCC(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C45H61N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/b38-21-;;/t23-,24-,25-,26+,40?,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1

InChI Key

WJNICOVSCOZTLV-OPIDPZFUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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
Pentacarboxylic acid or derivatives
5'-deoxyribonucleoside
6-aminopurine
Purine
Imidazopyrimidine
Aminopyrimidine
Imidolactam
Fatty acyl
Pyrimidine
Fatty amide
N-substituted imidazole
Monosaccharide
Azole
Tetrahydrofuran
Pyrroline
Pyrrolidine
Heteroaromatic compound
Imidazole
1,2-diol
Amino acid or derivatives
Carboxamide group
Amino acid
Primary carboxylic acid amide
Secondary alcohol
Organic transition metal salt
Organic metal salt
Carboxylic acid derivative
Carboxylic acid
Metalloheterocycle
Oxacycle
Azacycle
Organic oxygen compound
Organic salt
Organic transition metal moeity
Hydrocarbon derivative
Organometallic compound
Amine
Organic oxide
Transition metal alkyl
Organonitrogen compound
Organooxygen compound
Alcohol
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Primary amine
Organic cobalt salt
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.94	ALOGPS
logS	-4.9	ALOGPS
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	452.86 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	294.61 m³·mol⁻¹	ChemAxon
Polarizability	120.09 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022414

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Adenosyl cobyrinic acid a,c diamide (NP0086702)

MOL for NP0086702 (Adenosyl cobyrinic acid a,c diamide)

3D MOL for NP0086702 (Adenosyl cobyrinic acid a,c diamide)

3D SDF for NP0086702 (Adenosyl cobyrinic acid a,c diamide)

3D-SDF for NP0086702 (Adenosyl cobyrinic acid a,c diamide)

PDB for NP0086702 (Adenosyl cobyrinic acid a,c diamide)

3D PDB for NP0086702 (Adenosyl cobyrinic acid a,c diamide)

SMILES for NP0086702 (Adenosyl cobyrinic acid a,c diamide)

INCHI for NP0086702 (Adenosyl cobyrinic acid a,c diamide)

Structure for NP0086702 (Adenosyl cobyrinic acid a,c diamide)

3D Structure for NP0086702 (Adenosyl cobyrinic acid a,c diamide)