MiMeDB: Showing metabocard for Co-precorrin-7 (MMDBc0055819)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:07:41 UTC

Update Date

2022-08-12 20:09:28 UTC

Metabolite ID

MMDBc0055819

Metabolite Identification

Common Name

Co-precorrin-7

Description

cobalt-precorrin-7(7-) belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring. Based on a literature review a small amount of articles have been published on cobalt-precorrin-7(7-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222072D          

 67 70  0  0  1  0            999 V2000
    3.3232    3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1863    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2021    3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1907    3.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959    2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153    0.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    3.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590    2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260    6.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3504    5.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565    4.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5977    0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7557    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    1.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8231    1.6222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1933    4.2237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0482    1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -0.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745    3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8107   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    6.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1539    5.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3079    0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5324    3.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    3.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231    3.3993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4000    4.4502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6981    0.7380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7934    2.4467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2933    1.3191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0001    2.6732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1995   -0.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4481    3.1162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5395    1.9887    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.8861    1.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698    4.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2992    2.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    4.0535    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9076   -1.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5861   -0.0171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3172    6.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    7.4511    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0043    6.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468    6.1713    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9754    0.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903   -0.6208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9113    3.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3563    2.8046    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2194    3.3195    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    3.7276    4.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5723    1.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810    3.9783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    2.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 21  1  1  0  0  0  0
 22  2  1  0  0  0  0
 23  8  1  0  0  0  0
 23 22  2  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  6  0  0  0
 26 16  1  1  0  0  0
 27 17  2  0  0  0  0
 27 25  1  0  0  0  0
 28 18  1  0  0  0  0
 28 24  2  0  0  0  0
 17 29  1  4  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 34 16  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 37 23  1  0  0  0  0
 38 21  1  0  0  0  0
 39 26  1  0  0  0  0
 40  3  1  1  0  0  0
 40 15  1  6  0  0  0
 40 26  1  0  0  0  0
 40 38  1  0  0  0  0
 41  4  1  1  0  0  0
 41 19  1  6  0  0  0
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 41 29  1  0  0  0  0
 42  5  1  6  0  0  0
 42 20  1  1  0  0  0
 42 25  1  0  0  0  0
 43  6  1  6  0  0  0
 43 18  1  0  0  0  0
 43 22  1  0  0  0  0
 44  7  1  6  0  0  0
 44 39  1  0  0  0  0
 44 42  1  0  0  0  0
 45 28  1  0  0  0  0
 45 29  2  0  0  0  0
 46 38  2  0  0  0  0
 46 39  1  0  0  0  0
 47 27  1  0  0  0  0
 47 44  1  0  0  0  0
 48 37  2  0  0  0  0
 48 43  1  0  0  0  0
 49 30  2  0  0  0  0
 50 30  1  0  0  0  0
 51 31  2  0  0  0  0
 52 31  1  0  0  0  0
 53 32  2  0  0  0  0
 54 32  1  0  0  0  0
 55 33  2  0  0  0  0
 56 33  1  0  0  0  0
 57 34  2  0  0  0  0
 58 34  1  0  0  0  0
 59 35  2  0  0  0  0
 60 35  1  0  0  0  0
 61 36  2  0  0  0  0
 62 36  1  0  0  0  0
 64 21  1  0  0  0  0
 25 65  1  1  0  0  0
 26 66  1  6  0  0  0
 39 67  1  1  0  0  0
M  CHG  8  47  -1  50  -1  52  -1  54  -1  56  -1  58  -1  60  -1  62  -1
M  CHG  1  63   2
M  END


  Mrv1652306172222072D          

 67 70  0  0  1  0            999 V2000
    3.3232    3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1863    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2021    3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1907    3.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959    2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153    0.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1590    2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9260    6.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3504    5.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565    4.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6559    0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7557    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    1.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8750    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8231    1.6222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1933    4.2237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0482    1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -0.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745    3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8107   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    6.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1539    5.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3079    0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5324    3.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    3.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231    3.3993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4000    4.4502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6981    0.7380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7934    2.4467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2933    1.3191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0001    2.6732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1995   -0.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4481    3.1162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5395    1.9887    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.8861    1.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698    4.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    3.5141    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2992    2.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    4.0535    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9076   -1.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5861   -0.0171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3172    6.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    7.4511    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0043    6.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468    6.1713    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9754    0.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903   -0.6208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9113    3.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3563    2.8046    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2194    3.3195    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    3.7276    4.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5723    1.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810    3.9783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    2.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 21  1  1  0  0  0  0
 22  2  1  0  0  0  0
 23  8  1  0  0  0  0
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 28 24  2  0  0  0  0
 17 29  1  4  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
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 33 14  1  0  0  0  0
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 37 21  1  0  0  0  0
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 40  3  1  1  0  0  0
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 41  4  1  1  0  0  0
 41 19  1  6  0  0  0
 41 24  1  0  0  0  0
 41 29  1  0  0  0  0
 42  5  1  6  0  0  0
 42 20  1  1  0  0  0
 42 25  1  0  0  0  0
 43  6  1  6  0  0  0
 43 18  1  0  0  0  0
 43 22  1  0  0  0  0
 44  7  1  6  0  0  0
 44 39  1  0  0  0  0
 44 42  1  0  0  0  0
 45 28  1  0  0  0  0
 45 29  2  0  0  0  0
 46 38  2  0  0  0  0
 46 39  1  0  0  0  0
 47 27  1  0  0  0  0
 47 44  1  0  0  0  0
 48 37  2  0  0  0  0
 48 43  1  0  0  0  0
 49 30  2  0  0  0  0
 50 30  1  0  0  0  0
 51 31  2  0  0  0  0
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 53 32  2  0  0  0  0
 54 32  1  0  0  0  0
 55 33  2  0  0  0  0
 56 33  1  0  0  0  0
 57 34  2  0  0  0  0
 58 34  1  0  0  0  0
 59 35  2  0  0  0  0
 60 35  1  0  0  0  0
 61 36  2  0  0  0  0
 62 36  1  0  0  0  0
 64 21  1  0  0  0  0
 25 65  1  1  0  0  0
 26 66  1  6  0  0  0
 39 67  1  1  0  0  0
M  CHG  8  47  -1  50  -1  52  -1  54  -1  56  -1  58  -1  60  -1  62  -1
M  CHG  1  63   2
M  END
> <DATABASE_ID>
MMDBc0055819

> <DATABASE_NAME>
MIME

> <SMILES>
[Co++].[H][C@@]1(CCC([O-])=O)C2=CC3=NC(C[C@]4(C)N=C(C(CCC([O-])=O)=C4C)C([H])(C)C4=N[C@]([H])([C@]([H])(CC([O-])=O)[C@@]4(C)CCC([O-])=O)[C@](C)([N-]2)[C@@]1(C)CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39H,8-16,18-20H2,1-7H3,(H8,45,47,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-8/t21?,25-,26+,39-,40-,41+,42+,43+,44+;/m1./s1

> <INCHI_KEY>
GPKQHTAVLDBECX-HDPLZVLRSA-F

> <FORMULA>
C44H50CoN4O14

> <MOLECULAR_WEIGHT>
917.834

> <EXACT_MASS>
917.268838

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
84.8058428036685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-cobalt(2+) ion (1R,2R,3R,4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,10,14,19-heptamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),7(22),8,12,15(21),16-hexaen-20-ide

> <JCHEM_LOGP>
-0.047248517552329186

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
3.712196310642071

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3351363544539887

> <JCHEM_PKA_STRONGEST_BASIC>
9.193720456777005

> <JCHEM_POLAR_SURFACE_AREA>
327.21999999999997

> <JCHEM_REFRACTIVITY>
295.8064

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-cobalt(2+) ion (1R,2R,3R,4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,10,14,19-heptamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),7(22),8,12,15(21),16-hexaen-20-ide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       6.203   7.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.254   2.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.778   9.189   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.548   2.523   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.311   5.996   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.006   1.242   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.423   6.499   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.539   5.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.963   2.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.082   1.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.910   5.689   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.763   4.350   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.870   0.122   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.195  11.588   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.987  10.056   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.612   9.296   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.316   0.701   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.824   1.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.470   1.727   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.344   4.792   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.774   6.501   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.787   3.184   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.053   4.701   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.100   1.483   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.603   3.028   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.561   7.884   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.157   2.500   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.525   0.055   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.011  -0.116   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.800   6.885   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.539   5.854   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.313  -0.711   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.744  12.409   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.354  10.852   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.641   0.437   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.794   5.718   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.577   4.917   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.220   7.029   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.616   6.345   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.080   8.307   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.636   1.378   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.548   4.567   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.148   2.462   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.067   4.990   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       9.706  -0.934   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      10.170   5.817   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      12.207   3.712   0.000  0.00  0.00           N-1
HETATM   48  N   UNK     0       7.254   3.533   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0       1.064   8.469   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.760   6.560   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0       9.892   4.805   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       7.907   7.567   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0      18.494  -2.305   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      19.761  -0.032   0.000  0.00  0.00           O-1
HETATM   55  O   UNK     0       6.192  11.973   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       7.198  13.909   0.000  0.00  0.00           O-1
HETATM   57  O   UNK     0      13.075  12.438   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      14.834  11.520   0.000  0.00  0.00           O-1
HETATM   59  O   UNK     0      14.887   1.321   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      13.982  -1.159   0.000  0.00  0.00           O-1
HETATM   61  O   UNK     0      18.501   7.175   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      19.332   5.235   0.000  0.00  0.00           O-1
HETATM   63 Co   UNK     0      -2.276   6.196   0.000  0.00  0.00          Co+2
HETATM   64  H   UNK     0       6.958   7.807   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      16.002   3.673   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      13.031   7.426   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.309   4.836   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   40                                                            
CONECT    4   41                                                            
CONECT    5   42                                                            
CONECT    6   43                                                            
CONECT    7   44                                                            
CONECT    8   11   23                                                       
CONECT    9   12   24                                                       
CONECT   10   13   25                                                       
CONECT   11    8   30                                                       
CONECT   12    9   31                                                       
CONECT   13   10   32                                                       
CONECT   14   15   33                                                       
CONECT   15   14   40                                                       
CONECT   16   26   34                                                       
CONECT   17   27   29                                                       
CONECT   18   28   43                                                       
CONECT   19   35   41                                                       
CONECT   20   36   42                                                       
CONECT   21    1   37   38   64                                             
CONECT   22    2   23   43                                                  
CONECT   23    8   22   37                                                  
CONECT   24    9   28   41                                                  
CONECT   25   10   27   42   65                                             
CONECT   26   16   39   40   66                                             
CONECT   27   17   25   47                                                  
CONECT   28   18   24   45                                                  
CONECT   29   17   41   45                                                  
CONECT   30   11   49   50                                                  
CONECT   31   12   51   52                                                  
CONECT   32   13   53   54                                                  
CONECT   33   14   55   56                                                  
CONECT   34   16   57   58                                                  
CONECT   35   19   59   60                                                  
CONECT   36   20   61   62                                                  
CONECT   37   21   23   48                                                  
CONECT   38   21   40   46                                                  
CONECT   39   26   44   46   67                                             
CONECT   40    3   15   26   38                                             
CONECT   41    4   19   24   29                                             
CONECT   42    5   20   25   44                                             
CONECT   43    6   18   22   48                                             
CONECT   44    7   39   42   47                                             
CONECT   45   28   29                                                       
CONECT   46   38   39                                                       
CONECT   47   27   44                                                       
CONECT   48   37   43                                                       
CONECT   49   30                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
CONECT   52   31                                                            
CONECT   53   32                                                            
CONECT   54   32                                                            
CONECT   55   33                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   35                                                            
CONECT   61   36                                                            
CONECT   62   36                                                            
CONECT   64   21                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   39                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

Synonyms

Value	Source
CO-Precorrin-7	ChEBI
Cobalt-precorrin-7 heptaanion	ChEBI

Molecular Formula

C₄₄H₅₀CoN₄O₁₄

Average Mass

917.834

Monoisotopic Mass

917.268838

IUPAC Name

lambda2-cobalt(2+) ion (1R,2R,3R,4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,10,14,19-heptamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),7(22),8,12,15(21),16-hexaen-20-ide

Traditional Name

CAS Registry Number

Not Available

SMILES

[Co++].[H][C@@]1(CCC([O-])=O)C2=CC3=NC(C[C@]4(C)N=C(C(CCC([O-])=O)=C4C)C([H])(C)C4=N[C@]([H])([C@]([H])(CC([O-])=O)[C@@]4(C)CCC([O-])=O)[C@](C)([N-]2)[C@@]1(C)CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O

InChI Identifier

InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39H,8-16,18-20H2,1-7H3,(H8,45,47,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-8/t21?,25-,26+,39-,40-,41+,42+,43+,44+;/m1./s1

InChI Key

GPKQHTAVLDBECX-HDPLZVLRSA-F

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Corrinoids

Direct Parent

Precorrins

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

precorrin carboxylic acid anion (CHEBI:70791 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-0.047	ChemAxon
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	9.19	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	327.22 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	295.81 m³·mol⁻¹	ChemAxon
Polarizability	84.81 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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

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
Archaea/Archaea	Euryarchaeota	13
Bacteria	Proteobacteria	2	Human
Bacteria	Firmicutes	1	Human saliva
Archaea	Euryarchaeota	1
Archaea/Archaea	Crenarchaeota	10
Archaea	Crenarchaeota	1

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

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

28533309

KEGG Compound ID

Not Available

BioCyc ID

CPD-9048

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139031671

PDB ID

Not Available

ChEBI ID

70791

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Co-precorrin-7 (MMDBc0055819)

MOL for #<Metabolite:0x00007fdb5522dde0>

3D MOL for #<Metabolite:0x00007fdb5522dde0>

3D SDF for #<Metabolite:0x00007fdb5522dde0>

3D-SDF for #<Metabolite:0x00007fdb5522dde0>

PDB for #<Metabolite:0x00007fdb5522dde0>

3D PDB for #<Metabolite:0x00007fdb5522dde0>

SMILES for #<Metabolite:0x00007fdb5522dde0>

INCHI for #<Metabolite:0x00007fdb5522dde0>

Structure for #<Metabolite:0x00007fdb5522dde0>

3D Structure for #<Metabolite:0x00007fdb5522dde0>