MiMeDB: Showing metabocard for Cobalt-precorrin 8 (MMDBc0048056)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 21:47:04 UTC

Update Date

2022-09-01 02:14:06 UTC

Metabolite ID

MMDBc0048056

Metabolite Identification

Common Name

Cobalt-precorrin 8

Description

cobalt-precorrin-8 belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring. Based on a literature review a small amount of articles have been published on cobalt-precorrin-8.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304292223472D          

 65 72  0  0  1  0            999 V2000
    2.1916    1.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    1.2898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0905    2.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5167    2.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    3.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    4.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    3.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    2.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6823    2.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    3.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9299   -0.3316    0.0000 Co  0  7  0  0  0  0  0  0  0  0  0  0
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    2.4395   -1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3893   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068   -0.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 29 30  1  0  0  0  0
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 26 32  1  0  0  0  0
  2 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  1  0  0  0
 19 34  2  0  0  0  0
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 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 44 50  1  0  0  0  0
 50 51  1  0  0  0  0
 15 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  2  0  0  0  0
 17 53  1  0  0  0  0
 40 53  1  0  0  0  0
 38 54  2  0  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  0  0  0  0
 57 59  2  0  0  0  0
 54 60  1  0  0  0  0
 36 60  1  0  0  0  0
 60 61  1  1  0  0  0
 60 62  1  6  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
M  CHG  4  16   1  17  -3  37   1  53   1
M  END


  Mrv1652304292223472D          

 65 72  0  0  1  0            999 V2000
    2.1916    1.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    1.2898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7432    3.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5435    3.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    2.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6823    2.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    3.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6413    0.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5510   -2.9638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7791   -3.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002   -3.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 28  1  6  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 26 32  1  0  0  0  0
  2 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  1  0  0  0
 19 34  2  0  0  0  0
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 17 53  1  0  0  0  0
 40 53  1  0  0  0  0
 38 54  2  0  0  0  0
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 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 54 60  1  0  0  0  0
 36 60  1  0  0  0  0
 60 61  1  1  0  0  0
 60 62  1  6  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
M  CHG  4  16   1  17  -3  37   1  53   1
M  END
> <DATABASE_ID>
MMDBc0048056

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co-3]14N5C([C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C)=C(C)C2=[N+]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N+]41)=C(CCC(O)=O)[C@]2(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1

> <INCHI_KEY>
PWLXSVIETQPKMK-WTEINHRPSA-M

> <FORMULA>
C45H59CoN4O14

> <MOLECULAR_WEIGHT>
938.914

> <EXACT_MASS>
938.335972

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
96.78079844575694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R,11S,15S,19S,20S,21R)-5,9,14,19-tetrakis(2-carboxyethyl)-4,15,20-tris(carboxymethyl)-5,7,10,11,15,17,20,21-octamethyl-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),8(24),9,13,16(23),17-hexaene-2,23,24-tris(ylium)-1,1,1-triuide

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-6.65482257441524

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
3.5827021304030184

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.206591433678685

> <JCHEM_POLAR_SURFACE_AREA>
273.36999999999995

> <JCHEM_REFRACTIVITY>
230.14640000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5R,11S,15S,19S,20S,21R)-5,9,14,19-tetrakis(2-carboxyethyl)-4,15,20-tris(carboxymethyl)-5,7,10,11,15,17,20,21-octamethyl-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),8(24),9,13,16(23),17-hexaene-2,23,24-tris(ylium)-1,1,1-triuide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  H   UNK     0       4.091   3.022   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.503   2.408   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.769   3.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.698   5.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.121   6.512   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.050   7.618   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.614   6.886   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.294   4.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.740   4.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.919   5.635   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.026   6.706   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.652   8.199   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.758   9.270   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.171   8.622   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.970   2.757   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.864   1.686   0.000  0.00  0.00           N+1
HETATM   17 Co   UNK     0       7.336  -0.619   0.000  0.00  0.00          Co-3
HETATM   18  N   UNK     0       4.984  -0.560   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.877  -1.631   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.516  -0.910   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.133  -1.586   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.027  -3.123   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.356  -3.799   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.634  -2.940   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.462  -5.336   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.782   0.607   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.727   2.146   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.246   0.713   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.569   2.096   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.967   2.202   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.429   3.374   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.307   0.823   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.525   2.150   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.554  -3.014   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.418  -4.055   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.254  -4.039   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       7.559  -3.221   0.000  0.00  0.00           N+1
HETATM   38  C   UNK     0       8.740  -4.209   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.045  -3.392   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.886  -1.594   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.927  -2.729   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.333  -1.065   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.610  -1.925   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.277   0.474   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.490   1.423   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.918   0.848   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.131   1.798   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.914   3.322   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      17.559   1.222   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.796   0.897   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.847   2.109   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.741   3.363   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       9.937  -0.381   0.000  0.00  0.00           N+1
HETATM   54  C   UNK     0       8.165  -5.638   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.983  -6.943   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.522  -6.887   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.339  -8.193   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      10.618  -9.553   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      12.878  -8.137   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       6.629  -5.532   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.188  -6.076   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.347  -7.046   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.895  -7.560   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.614  -9.074   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       3.725  -6.559   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16   32                                             
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   10   15                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    8   16   51                                                  
CONECT   16   15    2   17                                                  
CONECT   17   16   18   37   53                                             
CONECT   18   17   19   32                                                  
CONECT   19   18   20   34                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27   28   32                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26    2   18   33                                             
CONECT   33   32                                                            
CONECT   34   19   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   60                                                  
CONECT   37   36   17   38                                                  
CONECT   38   37   39   54                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42   53                                             
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   44   51   53                                                  
CONECT   51   50   15   52                                                  
CONECT   52   51                                                            
CONECT   53   50   17   40                                                  
CONECT   54   38   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   54   36   61   62                                             
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

Synonyms

Value	Source
Cobalt-precorrin 8	ChEBI
Cobalt-precorrin-8X	ChEBI

Molecular Formula

C₄₅H₅₉CoN₄O₁₄

Average Mass

938.914

Monoisotopic Mass

938.335972

IUPAC Name

(3R,4R,5R,11S,15S,19S,20S,21R)-5,9,14,19-tetrakis(2-carboxyethyl)-4,15,20-tris(carboxymethyl)-5,7,10,11,15,17,20,21-octamethyl-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),8(24),9,13,16(23),17-hexaene-2,23,24-tris(ylium)-1,1,1-triuide

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co-3]14N5C([C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C)=C(C)C2=[N+]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N+]41)=C(CCC(O)=O)[C@]2(C)CC(O)=O

InChI Identifier

InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1

InChI Key

PWLXSVIETQPKMK-WTEINHRPSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Corrinoids

Direct Parent

Precorrins

Alternative Parents

Substituents

Precorrin
Sesterterpenoid
Metallotetrapyrrole skeleton
Pyrrolidine
Pyrroline
Carboxylic acid derivative
Carboxylic acid
Metalloheterocycle
Azacycle
Organic metal salt
Organic transition metal salt
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carbonyl group
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cobalt corrinoid (CHEBI:3795 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0023 g/L	ALOGPS
logP	0.1	ALOGPS
logP	-6.7	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	273.37 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	230.15 m³·mol⁻¹	ChemAxon
Polarizability	96.78 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	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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
MMDBr0006916	S-Adenosylmethionine	S-Adenosylhomocysteine	Not Available		VMH	30371894
MMDBr0006918	Cobalt-precorrin 8	Cobyrinate	Not Available		VMH	30371894

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	118	Human feces; Human	Metabolic reconstruction
Bacteria	Firmicutes	199	Human feces; Human ; Cattle ; Human stool; Human saliva	Metabolic reconstruction
Bacteria	Bacteroidetes	99	Human feces; Human ; Human appendix biopsy; Human stool; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Actinobacteria	75	Human feces; Human ; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1		Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

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

58827661

KEGG Compound ID

Not Available

BioCyc ID

CPD-9045

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

3795

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Cobalt-precorrin 8 (MMDBc0048056)

MOL for #<Metabolite:0x00007fdb4ccd28f8>

3D MOL for #<Metabolite:0x00007fdb4ccd28f8>

3D SDF for #<Metabolite:0x00007fdb4ccd28f8>

3D-SDF for #<Metabolite:0x00007fdb4ccd28f8>

PDB for #<Metabolite:0x00007fdb4ccd28f8>

3D PDB for #<Metabolite:0x00007fdb4ccd28f8>

SMILES for #<Metabolite:0x00007fdb4ccd28f8>

INCHI for #<Metabolite:0x00007fdb4ccd28f8>

Structure for #<Metabolite:0x00007fdb4ccd28f8>

3D Structure for #<Metabolite:0x00007fdb4ccd28f8>