MiMeDB: Showing metabocard for Cobyrinate (MMDBc0048054)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-04-29 21:47:01 UTC

Update Date

2025-10-07 16:08:10 UTC

Metabolite ID

MMDBc0048054

Metabolite Identification

Common Name

Cobyrinate

Description

Cobyrinate is a cobalt-containing metabolite belonging to the chemical class of corrinoids, which are characterized by a corrin ring structure that coordinates a central cobalt ion. This unique structure allows cobyrinate to participate in various catalytic processes, particularly in photochemical reactions. For instance, the tuning of its axial coordination with thiolates enhances its ligand-to-metal charge transfer (LMCT) properties, facilitating efficient atom transfer radical polymerization (ATRP) under low-energy light irradiation (PMID:39655776 ). Additionally, the monocyano form of heptabutyl cobyrinate has been shown to form nanoparticles with strong noncovalent interactions, exhibiting emerging optical and catalytic properties (PMID:39217725 ). Furthermore, derivatives such as heptamethyl cobyrinate demonstrate bioactivity and have been utilized as precatalysts for controlling the polymerization of acrylate monomers (PMID:37606469 ). The catalytic activity of heptamethyl ester cobyrinate in the oxidation of alkanes has also been explored, highlighting its versatility in chemical transformations (PMID:35696150 ). Overall, cobyrinate's structural features and coordination chemistry enable its involvement in diverse chemical pathways, particularly in catalysis and polymerization processes.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304292223472D          

 65 69  0  0  1  0            999 V2000
    2.0804    0.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.1516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9793    0.6610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4055    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    2.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    0.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5710    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    2.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    1.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -0.5381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -1.3549    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
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    5.6429    0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4392   -3.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -3.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -4.2998    0.0000 O   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  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 22 23  2  0  0  0  0
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 27 29  1  0  0  0  0
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  2 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
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 33 35  1  6  0  0  0
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 33 39  1  0  0  0  0
 29 39  1  0  0  0  0
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 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
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 45 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
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 51 52  1  1  0  0  0
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 53 54  1  0  0  0  0
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 22 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 20 60  1  0  0  0  0
 60 61  1  1  0  0  0
 61 62  1  0  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  1  17   2
M  END


  Mrv1652304292223472D          

 65 69  0  0  1  0            999 V2000
    2.0804    0.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.1516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4055    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7961    0.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5956    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1153   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8806   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  2 16  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 22 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
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 60 61  1  1  0  0  0
 61 62  1  0  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  1  17   2
M  END
> <DATABASE_ID>
MMDBc0048054

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co++])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)/[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)\C(C)(C)[C@@H]1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1

> <INCHI_KEY>
SXATWJGWOIKDIW-OKJGWHJPSA-M

> <FORMULA>
C45H59CoN4O14

> <MOLECULAR_WEIGHT>
938.913

> <EXACT_MASS>
938.334874

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
91.71837828409025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14,18-tetrakis(2-carboxyethyl)-3,8,19-tris(carboxymethyl)-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(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltbis(ylium)

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
-0.3741302418651627

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.600464257528869

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2223376957443013

> <JCHEM_PKA_STRONGEST_BASIC>
8.515455093737652

> <JCHEM_POLAR_SURFACE_AREA>
301.41999999999996

> <JCHEM_REFRACTIVITY>
224.53640000000019

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14,18-tetrakis(2-carboxyethyl)-3,8,19-tris(carboxymethyl)-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(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltbis(ylium)

> <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       3.883   0.331   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.296  -0.283   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.561   1.234   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.490   2.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.913   3.821   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.842   4.928   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.407   4.196   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.086   1.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.533   1.978   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.712   2.944   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.818   4.015   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.299   3.592   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.406   4.663   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.673   2.098   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.763   0.067   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.656  -1.004   0.000  0.00  0.00           N+0
HETATM   17 Co   UNK     0       6.872  -2.529   0.000  0.00  0.00          Co+2
HETATM   18  C   UNK     0       9.639  -0.582   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.533   0.672   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.589  -1.794   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       9.729  -3.072   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      10.679  -4.284   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.838  -6.083   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.533  -6.900   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       7.352  -5.912   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.047  -6.729   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.346  -5.705   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.211  -6.745   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.669  -4.322   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.776  -3.251   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       4.099  -1.867   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.318  -0.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.575  -2.083   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.519  -0.544   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.038  -1.978   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.361  -0.594   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.175  -0.489   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.221   0.683   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.309  -3.600   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.926  -4.277   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.820  -5.813   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.563  -6.490   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.841  -5.630   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.669  -8.026   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.421  -8.223   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.896  -8.439   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.477  -9.762   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.172 -10.580   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.227 -12.119   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.811  -9.858   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.957  -8.329   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.775  -9.634   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.314  -9.578   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.132 -10.883   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.671 -10.828   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.410 -12.244   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      12.125  -3.756   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.650  -3.540   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.499  -5.250   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.070  -2.217   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.282  -1.267   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.710  -1.843   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      15.923  -0.893   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      15.707   0.632   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      17.351  -1.468   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16   31                                             
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   18                                                  
CONECT   16   15    2   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   60                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   57                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   51                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   45                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31   30    2   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34   35   39                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33   29   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   26   46   47   51                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   45   24   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   22   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   20   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  138    0
END

Synonyms

Value	Source
Cob(II)yrinate	ChEBI
Cob(II)yrinic acid	ChEBI
Cobyrinate	ChEBI
Cobyrinic acid	ChEBI

Molecular Formula

C₄₅H₅₉CoN₄O₁₄

Average Mass

938.913

Monoisotopic Mass

938.334874

IUPAC Name

[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14,18-tetrakis(2-carboxyethyl)-3,8,19-tris(carboxymethyl)-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(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltbis(ylium)

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co++])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)/[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)\C(C)(C)[C@@H]1CCC(O)=O

InChI Identifier

InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1

InChI Key

SXATWJGWOIKDIW-OKJGWHJPSA-M

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
Pyrrolidine
Pyrroline
Ketimine
Carboxylic acid derivative
Carboxylic acid
Carbene-type 1,3-dipolar compound
Organic transition metal salt
Azacycle
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic salt
Organic cobalt salt
Carbonyl group
Imine
Hydrocarbon derivative
Organic cation
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cobyrinic acid (CHEBI:33907 )
cobalt-corrinoid heptacarboxylic acid (CHEBI:33907 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0074 g/L	ALOGPS
logP	1.9	ALOGPS
logP	-0.37	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	8.52	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	301.42 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	224.54 m³·mol⁻¹	ChemAxon
Polarizability	91.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	293.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	170.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	663.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	615.8
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	494.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	135.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	3210.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	124.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	525.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	369.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	175.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	144.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	200.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	324.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	216.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	142.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	401.4
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1943.5
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	1059.0

Retention Indices

Not Available

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

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
Cobalamin biosynthesis		Pseudomonas aeruginosa Mycobacterium marinum M Pseudomonas aeruginosa PA7 Ochrobactrum anthropi Pseudomonas stutzeri Klebsiella pneumoniae Pseudomonas fluorescens Pf-5 Streptomyces griseus subsp. griseus NBRC 13350 Mycobacterium tuberculosis CDC1551 Roseburia intestinalis L1-82 Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Clostridium acetobutylicum ATCC 824 Clostridium perfringens Clostridium sporogenes Rhodospirillum rubrum ATCC 11170 Methanoculleus marisnigri Aromatoleum aromaticum EbN1 Saccharopolyspora erythraea NRRL 2338 Streptomyces avermitilis MA-4680 Anaerostipes caccae Bacteroides cellulosilyticus Bacteroides fragilis Bacteroides fragilis 638R Bacteroides fragilis YCH46 Bacteroides stercoris Bacteroides stercoris ATCC 43183 Bacteroides vulgatus Blautia hansenii DSM 20583 Blautia obeum A2-162 Blautia obeum ATCC 29174 Brevibacillus brevis NBRC 100599 Clostridium beijerinckii NCIMB 8052 Clostridium botulinum Clostridium perfringens ATCC 13124 Clostridium saccharolyticum Clostridium sticklandii Collinsella aerofaciens Coprococcus catus GD/7 Dorea formicigenerans ATCC 27755 Dysgonomonas gadei ATCC BAA-286 Eubacterium eligens ATCC 27750 Eubacterium rectale ATCC 33656 Fusobacterium nucleatum subsp. nucleatum ATCC 25586 Geobacter metallireducens Gordonibacter pamelaeae 7-10-1-b Lactobacillus reuteri Megamonas hypermegale Methanobrevibacter smithii Methanobrevibacter smithii ATCC 35061 Methylobacterium nodulans Ochrobactrum anthropi ATCC 49188 Ochrobactrum intermedium LMG 3301 Odoribacter splanchnicus DSM 20712 Parabacteroides distasonis Parabacteroides distasonis ATCC 8503 Parabacteroides goldsteinii dnLKV18 Porphyromonas asaccharolytica DSM 20707 Porphyromonas endodontalis ATCC 35406 Porphyromonas gingivalis ATCC 33277 Prevotella ruminicola 23 Roseburia hominis A2-183 Ruminococcus torques L2-14 Pelobacter carbinolicus Thermus thermophilus Comamonas testosteroni Burkholderia cepacia Pseudomonas fluorescens Pseudomonas mendocina Pseudomonas putida Pseudomonas syringae Xanthomonas campestris Bradyrhizobium japonicum Mesorhizobium loti Sinorhizobium meliloti Methylococcus capsulatus Chromobacterium violaceum Citrobacter koseri Shigella boydii Vibrio vulnificus Bacteroides uniformis Fusobacterium gonidiaformans Fusobacterium periodonticum Fusobacterium ulcerans Desulfovibrio salexigens Desulfovibrio piger Rhodopseudomonas palustris Chlorobium phaeobacteroides Deinococcus radiodurans Streptococcus sanguinis Priestia megaterium Clostridium butyricum Moorella thermoacetica Clostridium kluyveri Clostridium novyi Lactobacillus coryniformis Listeria monocytogenes Corynebacterium diphtheriae Mycobacterium avium Methanococcus vannielii Desulfobacterium autotrophicum Methanosphaera stadtmanae Roseobacter denitrificans Pelobacter propionicus Enterococcus avium Thiobacillus denitrificans Eubacterium ramulus Veillonella atypica Veillonella dispar Leptotrichia buccalis Actinosynnema mirum Mitsuokella multacida Blautia hydrogenotrophica Acidimicrobium ferrooxidans Desulfotomaculum reducens Burkholderia vietnamiensis Methanocaldococcus infernus Methanocaldococcus vulcanius Bacillus pseudofirmus Methanocaldococcus fervens Methanobrevibacter ruminantium Burkholderia multivorans Dorea longicatena Peptacetobacter hiranonis Burkholderia cenocepacia Methylibium petroleiphilum Pelotomaculum thermopropionicum Syntrophobacter fumaroxidans Citrobacter youngae Burkholderia ambifaria Ilyobacter polytropus Marvinbryantia formatexigens Anaerotruncus colihominis Alicycliphilus denitrificans Desulfovibrio magneticus Methylocella silvestris Subdoligranulum variabile Dialister invisus Geobacter bemidjiensis Bacteroides pyogenes Geobacter lovleyi Bacteroides intestinalis Coprococcus comes Bacteroides fluxus Bacteroides oleiciplenus Agrobacterium tumefaciens Bacteroides helcogenes Bacteroides xylanisolvens Blautia hansenii Blautia obeum Clostridium beijerinckii Dorea formicigenerans Dysgonomonas gadei Fusobacterium nucleatum Klebsiella variicola Odoribacter splanchnicus Parabacteroides goldsteinii Porphyromonas asaccharolytica Prevotella ruminicola Streptococcus suis Veillonella parvula Agrobacterium tumefaciens str. C58 Bacillus megaterium QM B1551 Priestia megaterium DSM 319 Bradyrhizobium japonicum USDA 110 Citrobacter koseri ATCC BAA-895 Clostridium perfringens str. 13 Clostridium botulinum A str. Hall Clostridium botulinum B1 str. Okra Clostridium botulinum A2 str. Kyoto Clostridium botulinum Ba4 str. 657 Clostridium sticklandii DSM 519 Clostridium sp. SY8519 Clostridium perfringens SM101 Corynebacterium kroppenstedtii DSM 44385 Delftia acidovorans SPH-1 Dyadobacter fermentans DSM 18053 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia coli ED1a Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Lactobacillus reuteri DSM 20016 Lactobacillus reuteri SD2112 Leptotrichia buccalis C-1013-b Lysinibacillus sphaericus C3-41 Mesorhizobium loti MAFF303099 Methanobrevibacter ruminantium M1 Methanosphaera stadtmanae DSM 3091 Methylobacterium radiotolerans JCM 2831 Methylobacterium populi BJ001 Mycobacterium avium subsp. paratuberculosis K-10 Mycobacterium avium 104 Edwardsiella tarda FL6-60 Porphyromonas gingivalis W83 Propionibacterium freudenreichii subsp. shermanii CIRM-BIA1 Pseudomonas putida KT2440 Pseudomonas fluorescens Pf0-1 Pseudomonas stutzeri A1501 Pseudomonas fluorescens SBW25 Pseudomonas putida GB-1 Rhizobium leguminosarum bv. viciae 3841 Rhizobium leguminosarum bv. trifolii WSM2304 Rhodococcus erythropolis PR4 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Streptococcus sanguinis SK36 Sulfolobus solfataricus P2 Vibrio parahaemolyticus RIMD 2210633 Yersinia enterocolitica subsp. enterocolitica 8081 Bacteroides cellulosilyticus DSM 14838 Bacteroides fluxus YIT 12057 Bacteroides graminisolvens Bacteroides graminisolvens DSM 19988 = JCM 15093 Bacteroides intestinalis DSM 17393 Bacteroides oleiciplenus YIT 12058 Bacteroides pyogenes DSM 20611 = JCM 6294 Bacteroides uniformis ATCC 8492 Bacteroides sp. D2 Bacteroides sp. D20 Butyricimonas virosa Odoribacter laneus YIT 12061 Porphyromonas endodontalis Porphyromonas uenonis 60-3 Parabacteroides johnsonii DSM 18315 Parabacteroides sp. D13 Tannerella forsythia Bacteroides dorei DSM 17855 Chlorobium limicola Cetobacterium somerae ATCC BAA-474 Fusobacterium gonidiaformans 3-1-5R Fusobacterium nucleatum subsp. animalis 4_8 Fusobacterium nucleatum subsp. animalis 7_1 Fusobacterium nucleatum subsp. animalis D11 Fusobacterium nucleatum subsp. vincentii 4_1_13 Fusobacterium periodonticum 1_1_41FAA Thermodesulfovibrio yellowstonii Beijerinckia indica Bradyrhizobium elkanii Methylobacterium mesophilicum Methylobacterium mesophilicum SR1.6/6 Rhizobium etli Azorhizobium caulinodans Xanthobacter autotrophicus Burkholderia cepacia GG4 Lautropia mirabilis Lautropia mirabilis ATCC 51599 Methyloversatilis universalis Methyloversatilis universalis FAM5 Desulfococcus oleovorans Bilophila wadsworthia 3_1_6 Desulfovibrio piger ATCC 29098 Allochromatium vinosum Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Yersinia enterocolitica Vibrio fluvialis Vibrio fluvialis PG41 Leptospira interrogans Treponema denticola Corynebacterium amycolatum Corynebacterium durum Corynebacterium durum F0235 Gordonia terrae C-6 Rhodococcus erythropolis Propionibacterium Streptomyces avermitilis Thermomonospora curvata Collinsella tanakaei YIT 12063 Lysinibacillus sphaericus Listeria monocytogenes 10403S Aneurinibacillus aneurinilyticus Aneurinibacillus aneurinilyticus ATCC 12856 Lactobacillus reuteri CF48-3A Lactobacillus reuteri MM4-1A Lactobacillus coryniformis subsp. coryniformis CECT 5711 Streptococcus australis ATCC 700641 Butyricicoccus pullicaecorum Butyricicoccus pullicaecorum 1.2 Clostridium butyricum E4 str. BoNT E BL5262 Clostridium celatum DSM 1785 Eubacterium ramulus ATCC 29099 [Eubacterium] cellulosolvens 6 Pseudoramibacter alactolyticus ATCC 23263 Anaerostipes caccae DSM 14662 Blautia hydrogenotrophica DSM 10507 Blautia wexlerae Coprococcus comes ATCC 27758 Dorea longicatena DSM 13814 Clostridium asparagiforme DSM 15981 [Clostridium] bolteae ATCC BAA-613 Clostridium citroniae WAL-17108 [Clostridium] hylemonae DSM 15053 [Clostridium] symbiosum WAL-14163 [Ruminococcus] gnavus ATCC 29149 [Ruminococcus] lactaris ATCC 29176 [Ruminococcus] torques ATCC 27756 Roseburia inulinivorans DSM 16841 Peptostreptococcus stomatis DSM 17678 Anaerotruncus colihominis DSM 17241 Flavonifractor plautii ATCC 29863 Pseudoflavonifractor capillosus ATCC 29799 Ruminococcus callidus ATCC 27760 Subdoligranulum variabile DSM 15176 [Bacteroides] pectinophilus ATCC 43243 Phascolarctobacterium succinatutens YIT 12067 Mitsuokella multacida DSM 20544 Dialister invisus DSM 15470 Dialister succinatiphilus Dialister succinatiphilus YIT 11850 Megasphaera elsdenii Veillonella atypica ACS-049-V-Sch6 Veillonella dispar ATCC 17748 Streptomyces coelicolor A3(2) Xanthomonas campestris pv. campestris str. ATCC 33913 Xanthomonas campestris pv. campestris str. B100 Xanthomonas campestris pv. campestris str. 8004 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Clostridioides difficile 630 Clostridioides difficile NAP08 Lachnoclostridium phytofermentans ISDg Acidimicrobium ferrooxidans DSM 10331 Alkaliphilus metalliredigens QYMF Alkaliphilus oremlandii OhILAs Amycolatopsis mediterranei U32 Anoxybacillus flavithermus WK1 Candidatus Desulforudis audaxviator MP104C Carboxydothermus hydrogenoformans Z-2901 Catenulispora acidiphila DSM 44928 Clostridium tetani E88 Clostridium novyi NT Clostridium thermocellum ATCC 27405 Clostridium kluyveri DSM 555 Clostridium kluyveri NBRC 12016 Clostridium cellulolyticum H10 Dehalococcoides sp. CBDB1 Deinococcus radiodurans R1 Deinococcus geothermalis DSM 11300 Desulfotomaculum reducens MI-1 Frankia alni ACN14a Frankia sp. EuI1c Geobacillus kaustophilus HTA426 Geobacillus thermodenitrificans NG80-2 Gordonia bronchialis DSM 43247 Intrasporangium calvum DSM 43043 Kribbella flavida DSM 17836 Listeria innocua Clip11262 Listeria welshimeri serovar 6b str. SLCC5334 Mycobacterium bovis AF2122/97 Mycobacterium ulcerans Agy99 Mycobacterium vanbaalenii PYR-1 Mycobacterium bovis BCG str. Pasteur 1173P2 Mycobacterium tuberculosis H37Ra Mycobacterium abscessus ATCC 19977 Mycobacterium sp. Spyr1 Mycobacterium sp. JDM601 Mycobacterium canettii CIPT 140010059 Nakamurella multipartita DSM 44233 Natranaerobius thermophilus JW/NM-WN-LF Nocardia farcinica IFM 10152 Nocardioides sp. JS614 Corynebacterium diphtheriae NCTC 13129 Bacillus tusciae DSM 2912 Pelotomaculum thermopropionicum SI Pseudonocardia dioxanivorans CB1190 Rhodococcus opacus B4 Rhodococcus jostii RHA1 Rhodococcus equi 103S Rubrobacter xylanophilus DSM 9941 Saccharomonospora viridis DSM 43017 Salinispora tropica CNB-440 Slackia heliotrinireducens DSM 20476 Streptomyces scabiei 87.22 Streptomyces violaceusniger Tu 4113 Streptosporangium roseum DSM 43021 Thermoanaerobacter sp. X514 Thermoanaerobacter pseudethanolicus ATCC 33223 Thermoanaerobacter italicus Ab9 Thermoanaerobacterium thermosaccharolyticum DSM 571 Thermobispora bispora DSM 43833 Thermomonospora curvata DSM 43183 Tsukamurella paurometabola DSM 20162 Paraburkholderia graminis C4D1M Mycolicibacterium fortuitum subsp. fortuitum DSM 46621 = ATCC 6841 Rhodococcus hoagii ATCC 33707 Acidipropionibacterium acidipropionici ATCC 4875 Cutibacterium granulosum DSM 20700 Anaerobutyricum hallii DSM 3353 Bacteroides helcogenes P 36-108 Halanaerobium hydrogeniformans Acaryochloris marina MBIC11017 Acidiphilium multivorum AIU301 Acidovorax citrulli AAC00-1 Acidovorax sp. JS42 Acidovorax ebreus TPSY Agrobacterium vitis S4 Agrobacterium radiobacter K84 Rhodoferax ferrireducens T118 Alcanivorax borkumensis SK2 Alicycliphilus denitrificans K601 Alkalilimnicola ehrlichii MLHE-1 Anabaena variabilis ATCC 29413 Arcobacter nitrofigilis DSM 7299 Azorhizobium caulinodans ORS 571 Azotobacter vinelandii DJ Beijerinckia indica subsp. indica ATCC 9039 Bradyrhizobium sp. ORS278 Bradyrhizobium sp. BTAi1 Brucella melitensis bv. 1 str. 16M Brucella abortus bv. 1 str. 9-941 Brucella ovis ATCC 25840 Brucella canis ATCC 23365 Brucella suis ATCC 23445 Brucella abortus S19 Brucella melitensis ATCC 23457 Brucella microti CCM 4915 Burkholderia mallei ATCC 23344 Burkholderia pseudomallei 1710b Burkholderia sp. 383 Burkholderia xenovorans LB400 Burkholderia ambifaria AMMD Burkholderia mallei NCTC 10229 Burkholderia pseudomallei 1106a Burkholderia vietnamiensis G4 Burkholderia cenocepacia MC0-3 Burkholderia ambifaria MC40-6 Burkholderia phymatum STM815 Burkholderia phytofirmans PsJN Burkholderia cenocepacia J2315 Caulobacter segnis ATCC 21756 Clostridium lentocellum DSM 5427 Chitinophaga pinensis DSM 2588 Chlorobium tepidum TLS Chlorobium phaeobacteroides DSM 266 Chlorobium limicola DSM 245 Chloroflexus aurantiacus J-10-fl Chloroflexus aggregans DSM 9485 Chloroherpeton thalassium ATCC 35110 Citrobacter rodentium ICC168 Colwellia psychrerythraea 34H Cupriavidus metallidurans CH34 Cyanothece sp. ATCC 51142 Cyanothece sp. PCC 8801 Cyanothece sp. PCC 7424 Dehalococcoides sp. VS Deinococcus deserti VCD115 Desulfitobacterium hafniense Y51 Desulfitobacterium hafniense DCB-2 Desulfobacterium autotrophicum HRM2 Desulfococcus oleovorans Hxd3 Desulfomicrobium baculatum DSM 4028 Desulfotalea psychrophila LSv54 Desulfovibrio vulgaris str. Hildenborough Desulfovibrio vulgaris DP4 Desulfovibrio magneticus RS-1 Desulfovibrio salexigens DSM 2638 Dinoroseobacter shibae DFL 12 Edwardsiella ictaluri 93-146 Enterobacter cloacae SCF1 Geobacter metallireducens GS-15 Geobacter uraniireducens Rf4 Geobacter lovleyi SZ Geobacter bemidjiensis Bem Geobacter sp. FRC-32 Geobacter sp. M18 Gloeobacter violaceus PCC 7421 Granulibacter bethesdensis CGDNIH1 Hahella chejuensis KCTC 2396 Halorhodospira halophila SL1 Haloterrigena turkmenica DSM 5511 Heliobacterium modesticaldum Ice1 Herminiimonas arsenicoxydans Herpetosiphon aurantiacus DSM 785 Ilyobacter polytropus DSM 2926 Jannaschia sp. CCS1 Janthinobacterium sp. Marseille Klebsiella pneumoniae 342 Leptospira borgpetersenii serovar Hardjo-bovis JB197 Magnetospirillum magneticum AMB-1 Marinobacter aquaeolei VT8 Marinomonas mediterranea MMB-1 Marinomonas posidonica IVIA-Po-181 Methanocaldococcus fervens AG86 Methanocaldococcus vulcanius M7 Methanocaldococcus infernus ME Methanococcus vannielii SB Methanoculleus marisnigri JR1 Methylibium petroleiphilum PM1 Methylobacillus flagellatus KT Methylobacterium chloromethanicum CM4 Methylobacterium nodulans ORS 2060 Methylobacterium extorquens AM1 Methylobacterium extorquens DM4 Methylocella silvestris BL2 Methylotenera mobilis JLW8 Methylovorus glucosetrophus SIP3-4 Microcystis aeruginosa NIES-843 Nostoc sp. PCC 7120 Nostoc punctiforme PCC 73102 Novosphingobium aromaticivorans DSM 12444 Geobacter sulfurreducens PCA Leptospira interrogans serovar Lai str. 56601 Chromobacterium violaceum ATCC 12472 Leptospira interrogans serovar Copenhageni str. Fiocruz L1-130 Thermus thermophilus HB27 Synechococcus sp. JA-2-3B'a(2-13) Magnetococcus sp. MC-1 Sorangium cellulosum 'So ce 56' Thermodesulfovibrio yellowstonii DSM 11347 Thermanaerovibrio acidaminovorans DSM 6589 Deferribacter desulfuricans SSM1 Denitrovibrio acetiphilus DSM 12809 Calditerrivibrio nitroreducens DSM 19672 Rhodobacter capsulatus SB1003 Paracoccus denitrificans PD1222 Pelobacter carbinolicus DSM 2380 Pelobacter propionicus DSM 2379 Chlorobium luteolum DSM 273 Pelodictyon phaeoclathratiforme BU-1 Photobacterium profundum SS9 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Polaromonas sp. JS666 Polaromonas naphthalenivorans CJ2 Prochlorococcus marinus subsp. marinus str. CCMP1375 Prochlorococcus marinus str. MIT 9313 Prochlorococcus marinus subsp. pastoris str. CCMP1986 Prochlorococcus marinus str. NATL2A Prochlorococcus marinus str. MIT 9312 Prochlorococcus marinus str. AS9601 Prochlorococcus marinus str. MIT 9515 Prochlorococcus marinus str. NATL1A Prochlorococcus marinus str. MIT 9303 Prochlorococcus marinus str. MIT 9301 Prochlorococcus marinus str. MIT 9215 Prochlorococcus marinus str. MIT 9211 Prosthecochloris aestuarii DSM 271 Pseudoalteromonas haloplanktis TAC125 Pseudomonas syringae pv. tomato str. DC3000 Pseudomonas syringae pv. phaseolicola 1448A Pseudomonas syringae pv. syringae B728a Pseudomonas entomophila L48 Pseudomonas fulva 12-X Ralstonia solanacearum GMI1000 Rhizobium etli CFN 42 Rhizobium etli CIAT 652 Rhizobium leguminosarum bv. trifolii WSM1325 Rhodopseudomonas palustris CGA009 Rhodopseudomonas palustris HaA2 Rhodopseudomonas palustris BisB5 Roseiflexus sp. RS-1 Roseiflexus castenholzii DSM 13941 Roseobacter denitrificans OCh 114 Roseobacter litoralis Och 149 Ruegeria pomeroyi DSS-3 Ruegeria sp. TM1040 Saccharophagus degradans 2-40 Salmonella enterica subsp. enterica serovar Paratyphi A str. Sebaldella termitidis ATCC 33386 Shewanella sediminis HAW-EB3 Shewanella woodyi ATCC 51908 Shewanella violacea DSS12 Sinorhizobium meliloti 1021 Sinorhizobium medicae WSM419 Sphingobium japonicum UT26S Synechococcus sp. WH 8102 Synechococcus sp. CC9902 Synechococcus sp. JA-3-3Ab Synechococcus sp. CC9311 Synechococcus sp. WH 7803 Synechococcus sp. RCC307 Synechococcus sp. PCC 7002 Syntrophobacter fumaroxidans MPOB Thermoplasma volcanium GSS1 Thermosipho melanesiensis BI429 Thermosipho africanus TCF52B Thioalkalivibrio sp. K90mix Thiobacillus denitrificans ATCC 25259 Tolumonas auensis DSM 9187 Variovorax paradoxus EPS Vibrio vulnificus CMCP6 Vibrio vulnificus YJ016 Vibrio splendidus LGP32 Xanthobacter autotrophicus Py2 Xenorhabdus bovienii SS-2004 Xenorhabdus nematophila ATCC 19061 Klebsiella michiganensis KCTC 1686 Hungatella hathewayi DSM 13479 Veillonella seminalis ACS-216-V-Col6b Veillonella sp. 6_1_27

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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/Eubacteria	Proteobacteria	122	Human feces; Human ; Human pleural fluid plaque	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	75	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	207	Human feces; Human ; Cattle ; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	104	Human feces; Human appendix biopsy; Human ; Human urine; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Bacteria	Firmicutes	1	Human feces; Human ; Cattle ; Human saliva	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1		Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

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

17625694

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16722116

PDB ID

Not Available

ChEBI ID

33907

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Cobyrinate (MMDBc0048054)

MOL for #<Metabolite:0x00007f9ad9240e98>

3D MOL for #<Metabolite:0x00007f9ad9240e98>

3D SDF for #<Metabolite:0x00007f9ad9240e98>

3D-SDF for #<Metabolite:0x00007f9ad9240e98>

PDB for #<Metabolite:0x00007f9ad9240e98>

3D PDB for #<Metabolite:0x00007f9ad9240e98>

SMILES for #<Metabolite:0x00007f9ad9240e98>

INCHI for #<Metabolite:0x00007f9ad9240e98>

Structure for #<Metabolite:0x00007f9ad9240e98>

3D Structure for #<Metabolite:0x00007f9ad9240e98>