MiMeDB: Showing metabocard for Cob(I)yrinate a,c diamide (MMDBc0029549)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:31:54 UTC

Update Date

2022-08-31 13:43:08 UTC

Metabolite ID

MMDBc0029549

Metabolite Identification

Common Name

Cob(I)yrinate a,c diamide

Description

Cob(I)yrinate a,c diamide is an intermediate in porphyrin and chlorophyll metabolism. It is the sixth to last step in the synthesis of vitamin B12 coenzyme and is converted from Cob(II)yrinate a,c diamide via the enzyme cob(II)yrinic acid a,c-diamide reductase [EC:1.16.8.1]. It is then converted to adenosyl cobyrinate a,c diamide via the enzyme cob(I)alamin adenosyltransferase [EC:2.5.1.17]. Ubiquinone (also known as coenzyme Q) is an isoprenoid quinone that functions as an electron carrier in membranes. Ubiquinone synthesis involves the conversion of chorismate to 4-hydroxybenzoate by choris

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10181222402D          

 65 69  0  0  0  0            999 V2000
   -0.7084    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -1.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 24  1  0  0  0  0
  7 24  2  0  0  0  0
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  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 48  7  1  0  0  0  0
  5  9  1  0  0  0  0
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  5 25  1  0  0  0  0
  4  5  2  0  0  0  0
  3  4  1  0  0  0  0
  8  3  2  0  0  0  0
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  2  8  1  0  0  0  0
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 23  2  2  0  0  0  0
  1 23  1  0  0  0  0
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 22 54  1  6  0  0  0
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 10 65  1  0  0  0  0
M  END


  Mrv0541 10181222402D          

 65 69  0  0  0  0            999 V2000
   -0.7084    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 65  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029549

> <DATABASE_NAME>
MIME

> <SMILES>
[Co]N1\C2=C(C)/C3=N/C(=C\C4=N\C(=C(C)/C5=N[C@@](C)([C@@]1([H])[C@H](CC(=O)O)[C@@]2(C)CCC(=O)O)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)O)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)O)/C(C)(C)[C@@H]3CCC(=O)O

> <INCHI_IDENTIFIER>
InChI=1S/C45H62N6O12.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;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1

> <INCHI_KEY>
NKLHEMWEQJCPPF-OKJGWHJPSA-M

> <FORMULA>
C45H61CoN6O12

> <MOLECULAR_WEIGHT>
936.932

> <EXACT_MASS>
936.36794664

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
93.85957998391032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-3,8-bis(carbamoylmethyl)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobalt

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
-4.145222143476288

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2644309174511914

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0219586099935567

> <JCHEM_PKA_STRONGEST_BASIC>
8.825591908091791

> <JCHEM_POLAR_SURFACE_AREA>
313

> <JCHEM_REFRACTIVITY>
228.18080000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-3,8-bis(carbamoylmethyl)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobalt

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-OCT-12         0                                  
HETATM    1  C   UNK     0      -1.322   3.118   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.361   3.118   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.111   1.329   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.889   0.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.111  -1.315   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.361  -3.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.322  -3.104   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.595   1.601   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       1.595  -1.588   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -1.555  -1.588   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.722  -3.804   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.722  -5.344   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.056  -6.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.056  -7.654   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.390  -8.424   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.722  -8.424   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.850   2.729   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.722   5.358   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.056   6.128   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.056   7.668   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       5.390   5.358   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.722   3.818   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   3.896   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -3.882   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.850  -2.715   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.683  -5.344   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.016  -6.115   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.015  -7.655   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.349  -8.425   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.681  -8.424   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.772  -2.715   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.312   2.729   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.082   4.063   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.622   4.063   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.684   5.358   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.351   6.129   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.351   7.669   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.018   8.439   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.685   8.438   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.683   3.818   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.772   2.729   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.072   1.329   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.622  -1.382   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.082  -1.382   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.312  -0.048   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.312  -2.715   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.017  -4.574   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.683  -3.804   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.612   1.329   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000   5.436   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000  -5.422   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.620  -4.049   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.390  -2.715   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.056   4.588   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.542   4.063   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.072  -1.315   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0      -4.612  -1.315   0.000  0.00  0.00           H+0
HETATM   58  N   UNK     0      -5.312   5.397   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      -1.555   1.601   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       5.390   2.729   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.160   1.395   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.700   1.395   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       8.470   2.729   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.470   0.062   0.000  0.00  0.00           O+0
HETATM   65 Co   UNK     0       0.000   0.000   0.000  0.00  0.00          Co+0
CONECT    1   23   59   40                                                  
CONECT    2    8   22   23                                                  
CONECT    3    4    8   17                                                  
CONECT    4    5    3                                                       
CONECT    5    9   25    4                                                  
CONECT    6   24   11    9                                                  
CONECT    7   24   10   48                                                  
CONECT    8    3    2                                                       
CONECT    9    6    5                                                       
CONECT   10    7   56   65                                                  
CONECT   11    6   25   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    3   22   60                                                  
CONECT   18   22   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17    2   18   54                                             
CONECT   23    2    1   50                                                  
CONECT   24    6    7   51                                                  
CONECT   25   11    5   52   53                                             
CONECT   26   48   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   56   48   46                                                  
CONECT   32   41   33                                                       
CONECT   33   32   34   58                                                  
CONECT   34   33                                                            
CONECT   35   40   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    1   41   35                                                  
CONECT   41   42   40   32   55                                             
CONECT   42   59   41   56   49                                             
CONECT   43   44                                                            
CONECT   44   46   45   43                                                  
CONECT   45   44                                                            
CONECT   46   31   44                                                       
CONECT   47   48                                                            
CONECT   48    7   31   26   47                                             
CONECT   49   42                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   25                                                            
CONECT   54   22                                                            
CONECT   55   41                                                            
CONECT   56   10   31   42   57                                             
CONECT   57   56                                                            
CONECT   58   33                                                            
CONECT   59    1   42                                                       
CONECT   60   17   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   10                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  138    0
END

Synonyms

Value	Source
Cob(I)yrinate a,c diamide	ChEBI
Cob(I)yrinate diamide	ChEBI
Cob(I)yrinic acid a,c-diamide	ChEBI
Cob(I)yrinic acid diamide	Generator
Cob(I)yrinate a,c-diamide	Generator

Molecular Formula

C₄₅H₆₁CoN₆O₁₂

Average Mass

936.932

Monoisotopic Mass

936.36794664

IUPAC Name

[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-3,8-bis(carbamoylmethyl)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobalt

Traditional Name

CAS Registry Number

Not Available

SMILES

[Co]N1\C2=C(C)/C3=N/C(=C\C4=N\C(=C(C)/C5=N[C@@](C)([C@@]1([H])[C@H](CC(=O)O)[C@@]2(C)CCC(=O)O)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)O)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)O)/C(C)(C)[C@@H]3CCC(=O)O

InChI Identifier

InChI=1S/C45H62N6O12.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;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1

InChI Key

NKLHEMWEQJCPPF-OKJGWHJPSA-M

Chemical Taxonomy

Description

This compound belongs to the class of chemical entities known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.

Kingdom

Chemical entities

Super Class

Organic compounds

Class

Organoheterocyclic compounds

Sub Class

Tetrapyrroles and derivatives

Direct Parent

Metallotetrapyrroles

Alternative Parents

Substituents

Metallotetrapyrrole skeleton
Pentacarboxylic acid or derivatives
Delta amino acid or derivatives
Pyrrolidine
Pyrroline
Amino acid
Amino acid or derivatives
Ketimine
Azacycle
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Enamine
Organic transition metal salt
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Carbene-type 1,3-dipolar compound
Organic 1,3-dipolar compound
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Amine
Organic nitrogen compound
Organic zwitterion
Organic oxide
Carbonyl group
Imine
Organic salt
Organic cobalt salt
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cobyrinic acid a,c diamide (CHEBI:28531 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.039 g/L	ALOGPS
logP	0.98	ALOGPS
logP	-4.1	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	8.83	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	313 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	228.18 m³·mol⁻¹	ChemAxon
Polarizability	93.86 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	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
MMDBr0006919	Cob(I)yrinate a,c diamide	Adenosyl cobyrinate diamide	Not Available		VMH	30371894
MMDBr0007034	Cob(II)yrinate a,c diamide	Cob(I)yrinate a,c diamide	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	128	Human feces; Human sputum; Human ; Human unknown; Human pleural fluid plaque; Human feces; pleural fluid plaque; bal; Human stool	Unknown; Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	106	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human subgingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	218	Human feces; Human ; Pig ; Human stool; Human saliva	Metabolic reconstruction
Bacteria	Actinobacteria	31	Human feces; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	18	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	3		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		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

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

28531

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 Cob(I)yrinate a,c diamide (MMDBc0029549)

MOL for #<Metabolite:0x00007fdb0feecb58>

3D MOL for #<Metabolite:0x00007fdb0feecb58>

3D SDF for #<Metabolite:0x00007fdb0feecb58>

3D-SDF for #<Metabolite:0x00007fdb0feecb58>

PDB for #<Metabolite:0x00007fdb0feecb58>

3D PDB for #<Metabolite:0x00007fdb0feecb58>

SMILES for #<Metabolite:0x00007fdb0feecb58>

INCHI for #<Metabolite:0x00007fdb0feecb58>

Structure for #<Metabolite:0x00007fdb0feecb58>

3D Structure for #<Metabolite:0x00007fdb0feecb58>