MiMeDB: Showing metabocard for Cobalt-precorrin 2 (MMDBc0049852)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:44:47 UTC

Update Date

2022-09-01 02:16:36 UTC

Metabolite ID

MMDBc0049852

Metabolite Identification

Common Name

Cobalt-precorrin 2

Description

cobalt-precorrin-2 belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom. Based on a literature review very few articles have been published on cobalt-precorrin-2.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304302200442D          

 63 70  0  0  1  0            999 V2000
    1.0835   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.4648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6664   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   -0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -1.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -0.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    0.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0965    1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    1.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    3.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995    2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615    2.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9959    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9333    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460    0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1124    0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0601    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8570    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1194    2.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026    1.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6505   -1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4134   -0.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3188   -1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7385   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241   -2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -1.5648    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6921   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693   -0.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    0.1518    0.0000 Co  0  6  0  0  0  0  0  0  0  0  0  0
    5.8186   -0.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -2.8048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2358   -3.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -3.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -4.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -5.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -4.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186   -2.8585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5849   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -3.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524   -4.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8038    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3507   -1.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -0.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  1  0  0  0  0
 16 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 19 40  1  0  0  0  0
 31 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
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 41 47  1  0  0  0  0
 33 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 17 53  2  0  0  0  0
 53 54  1  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
 56 58  2  0  0  0  0
 53 59  1  0  0  0  0
 15 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
M  CHG  3  16   1  34   1  39  -2
M  END


  Mrv1652304302200442D          

 63 70  0  0  1  0            999 V2000
    1.0835   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.4648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6664   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   -0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -1.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -0.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    0.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0965    1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    1.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    3.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995    2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8570    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7026    1.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6505   -1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4134   -0.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7385   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8693   -0.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    0.1518    0.0000 Co  0  6  0  0  0  0  0  0  0  0  0  0
    5.8186   -0.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -2.8048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4015   -3.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -4.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9312   -3.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524   -4.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6904    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1070   -0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5759   -1.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507   -1.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -0.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 37 38  1  0  0  0  0
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 16 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 19 40  1  0  0  0  0
 31 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  6  0  0  0
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 47 48  1  6  0  0  0
 47 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
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 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 53 59  1  0  0  0  0
 15 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
M  CHG  3  16   1  34   1  39  -2
M  END
> <DATABASE_ID>
MMDBc0049852

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(CC5=C(CCC(O)=O)C(CC(O)=O)=C6C=C7[N+]8=C(C=C1N2[Co--]48N56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)=C(CCC(O)=O)C3CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H47N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,21,23-24H,3-13,17-18H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-1/b31-15-;/t21?,23-,24-,41+,42+;/m1./s1

> <INCHI_KEY>
BKIWSQUNFCJSOI-HZUOBFSFSA-M

> <FORMULA>
C42H46CoN4O16

> <MOLECULAR_WEIGHT>
921.775

> <EXACT_MASS>
921.224075

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
90.89805895263063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5S,19S,20S)-4,10,14,19-tetrakis(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5,20-dimethyl-2lambda5,22,23lambda5,25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,6,8,10,13,16(23),17,21(24)-octaene-2,23-bis(ylium)-1,1-diuide

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-6.54634838294349

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.3320214266939314

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.961174966320901

> <JCHEM_POLAR_SURFACE_AREA>
312.59

> <JCHEM_REFRACTIVITY>
220.91870000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S,19S,20S)-4,10,14,19-tetrakis(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5,20-dimethyl-2lambda5,22,23lambda5,25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,6,8,10,13,16(23),17,21(24)-octaene-2,23-bis(ylium)-1,1-diuide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-APR-22         0                                  
HETATM    1  C   UNK     0       2.023  -2.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.941  -0.868   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.244  -0.658   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.070  -1.712   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.389  -3.219   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.394  -1.235   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.042   0.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.047   2.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.587   3.662   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.312   4.630   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.247   6.211   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.306   4.369   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.534   1.049   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.506   2.798   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.839   3.569   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       8.141   4.391   0.000  0.00  0.00           N+1
HETATM   17  C   UNK     0       9.326   3.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.076   2.435   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.846   1.101   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.276   0.531   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.294   1.822   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.045   3.266   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.533   3.867   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.023   5.351   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.111   3.425   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.176  -1.006   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.523  -2.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.148  -2.259   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.572  -1.633   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      17.395  -3.312   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.684  -1.385   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.712  -3.135   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.378  -3.905   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       8.194  -2.921   0.000  0.00  0.00           N+1
HETATM   35  C   UNK     0       6.892  -3.743   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.142  -2.771   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.372  -1.438   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       5.356  -0.254   0.000  0.00  0.00           N+0
HETATM   39 Co   UNK     0       8.138   0.283   0.000  0.00  0.00          Co-2
HETATM   40  N   UNK     0      10.861  -0.083   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       7.271  -5.236   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.040  -6.378   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.483  -7.047   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.530  -8.368   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.829  -9.908   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.900  -8.506   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.808  -5.336   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.425  -5.764   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.205  -7.027   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.178  -8.353   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.678  -8.975   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.011  -9.980   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.755   1.976   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.950   0.856   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.170  -0.537   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.666  -0.951   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.361   0.010   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       6.675  -2.449   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       7.219   2.076   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.100   0.559   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.683  -1.115   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       8.121  -1.883   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       5.282  -1.792   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   37                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14   38                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   59                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   18   53                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   40                                                  
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   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   47                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36    2   38                                                  
CONECT   38   37   13   39                                                  
CONECT   39   38   16   34   40                                             
CONECT   40   39   19   31                                                  
CONECT   41   35   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   41   33   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   17   54   59                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   53   15   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END

Synonyms

Value	Source
Cobalt-dihydrosirohydrochlorin	ChEBI
Cobalt-precorrin 2	ChEBI

Molecular Formula

C₄₂H₄₆CoN₄O₁₆

Average Mass

921.775

Monoisotopic Mass

921.224075

IUPAC Name

(4S,5S,19S,20S)-4,10,14,19-tetrakis(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5,20-dimethyl-2lambda5,22,23lambda5,25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,6,8,10,13,16(23),17,21(24)-octaene-2,23-bis(ylium)-1,1-diuide

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(CC5=C(CCC(O)=O)C(CC(O)=O)=C6C=C7[N+]8=C(C=C1N2[Co--]48N56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)=C(CCC(O)=O)C3CC(O)=O

InChI Identifier

InChI=1S/C42H47N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,21,23-24H,3-13,17-18H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-1/b31-15-;/t21?,23-,24-,41+,42+;/m1./s1

InChI Key

BKIWSQUNFCJSOI-HZUOBFSFSA-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
Substituted pyrrole
Pyrrole
Heteroaromatic compound
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
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

metalloporphyrin (CHEBI:3790 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0054 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-6.5	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	312.59 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	220.92 m³·mol⁻¹	ChemAxon
Polarizability	90.9 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
MMDBr0006912	S-Adenosylmethionine	S-Adenosylhomocysteine	Not Available		VMH	30371894
MMDBr0006974	Cobalt	Cobalt-precorrin 2	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	53	Human feces; Human	Metabolic reconstruction
Bacteria	Firmicutes	163	Human feces; Human ; Human stool; Human saliva	Metabolic reconstruction
Bacteria	Bacteroidetes	55	Human feces; Human	Metabolic reconstruction
Bacteria	Actinobacteria	33	Human feces; Human	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	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

28533800

KEGG Compound ID

Not Available

BioCyc ID

CPD-9039

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23724512

PDB ID

Not Available

ChEBI ID

3790

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 2 (MMDBc0049852)

MOL for #<Metabolite:0x00007fdb37016430>

3D MOL for #<Metabolite:0x00007fdb37016430>

3D SDF for #<Metabolite:0x00007fdb37016430>

3D-SDF for #<Metabolite:0x00007fdb37016430>

PDB for #<Metabolite:0x00007fdb37016430>

3D PDB for #<Metabolite:0x00007fdb37016430>

SMILES for #<Metabolite:0x00007fdb37016430>

INCHI for #<Metabolite:0x00007fdb37016430>

Structure for #<Metabolite:0x00007fdb37016430>

3D Structure for #<Metabolite:0x00007fdb37016430>