MiMeDB: Showing metabocard for Ni-sirohydrochlorin (MMDBc0056216)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:19:45 UTC

Update Date

2022-08-12 20:09:38 UTC

Metabolite ID

MMDBc0056216

Metabolite Identification

Common Name

Ni-sirohydrochlorin

Description

nickel-sirohydrochlorin(8-) belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. Based on a literature review very few articles have been published on nickel-sirohydrochlorin(8-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222192D          

 65 68  0  0  1  0            999 V2000
   -2.1085    2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -3.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -3.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -4.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -4.5142    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9404   -4.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -4.7244    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4857    1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    3.2044    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4314    4.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    4.5088    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6150   -3.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -2.5633    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0974   -0.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -1.0975    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2437    3.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    4.1387    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5046    2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452    0.9734    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5841   -4.8253    0.0000 Ni  0  2  0  0  0  0  0  0  0  0  0  0
   -2.5222    0.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997    2.5453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 22 20  2  0  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
 25 13  1  0  0  0  0
 25 19  2  0  0  0  0
 26 13  2  0  0  0  0
 26 20  1  0  0  0  0
 27 14  1  0  0  0  0
 27 21  2  0  0  0  0
 28 15  2  0  0  0  0
 28 22  1  0  0  0  0
 29 14  2  0  0  0  0
 29 23  1  0  0  0  0
 30 16  2  0  0  0  0
 30 24  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33  7  1  0  0  0  0
 34  8  1  0  0  0  0
 35  9  1  0  0  0  0
 36 10  1  0  0  0  0
 37 11  1  0  0  0  0
 38 12  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41  1  1  1  0  0  0
 41 17  1  6  0  0  0
 41 23  1  0  0  0  0
 41 32  1  0  0  0  0
 42  2  1  1  0  0  0
 42 18  1  6  0  0  0
 42 24  1  0  0  0  0
 42 31  1  0  0  0  0
 43 25  1  0  0  0  0
 43 27  1  0  0  0  0
 44 26  1  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 45 32  2  0  0  0  0
 46 30  1  0  0  0  0
 46 31  2  0  0  0  0
 47 33  2  0  0  0  0
 48 33  1  0  0  0  0
 49 34  2  0  0  0  0
 50 34  1  0  0  0  0
 51 35  2  0  0  0  0
 52 35  1  0  0  0  0
 53 36  2  0  0  0  0
 54 36  1  0  0  0  0
 55 37  2  0  0  0  0
 56 37  1  0  0  0  0
 57 38  2  0  0  0  0
 58 38  1  0  0  0  0
 59 39  2  0  0  0  0
 60 39  1  0  0  0  0
 61 40  2  0  0  0  0
 62 40  1  0  0  0  0
 23 64  1  6  0  0  0
 24 65  1  6  0  0  0
M  CHG  8  43  -1  44  -1  48  -1  50  -1  52  -1  54  -1  56  -1  58  -1
M  CHG  3  60  -1  62  -1  63   2
M  END


  Mrv1652306172222192D          

 65 68  0  0  1  0            999 V2000
   -2.1085    2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -3.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -3.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -4.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -4.5142    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9404   -4.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -4.7244    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4857    1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    3.2044    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4314    4.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    4.5088    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6150   -3.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -2.5633    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0974   -0.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -1.0975    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2437    3.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    4.1387    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5046    2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452    0.9734    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5841   -4.8253    0.0000 Ni  0  2  0  0  0  0  0  0  0  0  0  0
   -2.5222    0.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997    2.5453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 22 20  2  0  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
 25 13  1  0  0  0  0
 25 19  2  0  0  0  0
 26 13  2  0  0  0  0
 26 20  1  0  0  0  0
 27 14  1  0  0  0  0
 27 21  2  0  0  0  0
 28 15  2  0  0  0  0
 28 22  1  0  0  0  0
 29 14  2  0  0  0  0
 29 23  1  0  0  0  0
 30 16  2  0  0  0  0
 30 24  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33  7  1  0  0  0  0
 34  8  1  0  0  0  0
 35  9  1  0  0  0  0
 36 10  1  0  0  0  0
 37 11  1  0  0  0  0
 38 12  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41  1  1  1  0  0  0
 41 17  1  6  0  0  0
 41 23  1  0  0  0  0
 41 32  1  0  0  0  0
 42  2  1  1  0  0  0
 42 18  1  6  0  0  0
 42 24  1  0  0  0  0
 42 31  1  0  0  0  0
 43 25  1  0  0  0  0
 43 27  1  0  0  0  0
 44 26  1  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 45 32  2  0  0  0  0
 46 30  1  0  0  0  0
 46 31  2  0  0  0  0
 47 33  2  0  0  0  0
 48 33  1  0  0  0  0
 49 34  2  0  0  0  0
 50 34  1  0  0  0  0
 51 35  2  0  0  0  0
 52 35  1  0  0  0  0
 53 36  2  0  0  0  0
 54 36  1  0  0  0  0
 55 37  2  0  0  0  0
 56 37  1  0  0  0  0
 57 38  2  0  0  0  0
 58 38  1  0  0  0  0
 59 39  2  0  0  0  0
 60 39  1  0  0  0  0
 61 40  2  0  0  0  0
 62 40  1  0  0  0  0
 23 64  1  6  0  0  0
 24 65  1  6  0  0  0
M  CHG  8  43  -1  44  -1  48  -1  50  -1  52  -1  54  -1  56  -1  58  -1
M  CHG  3  60  -1  62  -1  63   2
M  END
> <DATABASE_ID>
MMDBc0056216

> <DATABASE_NAME>
MIME

> <SMILES>
[Ni++].[H][C@@]1(CCC([O-])=O)\C2=C\C3=C(CC([O-])=O)C(CCC([O-])=O)=C([N-]3)\C=C3/[N-]\C(=C/C4=N/C(=C\C(=N2)[C@@]1(C)CC([O-])=O)/[C@@]([H])(CCC([O-])=O)[C@]4(C)CC([O-])=O)C(CC([O-])=O)=C3CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46N4O16.Ni/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;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-10/t23-,24-,41+,42+;/m1./s1

> <INCHI_KEY>
CSCBRZIGJLRQGM-QIISWYHFSA-D

> <FORMULA>
C42H36N4NiO16

> <MOLECULAR_WEIGHT>
911.46

> <EXACT_MASS>
910.152362

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
84.94974631717777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nickel(2+) ion (4S,5S,9S,10S)-4,9,15,19-tetrakis(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,6(24),7,11(23),12,14,16,18-nonaene-21,22-diide

> <JCHEM_LOGP>
3.1576683499999993

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.3449805795198273

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.973604068248579

> <JCHEM_POLAR_SURFACE_AREA>
372.59999999999997

> <JCHEM_REFRACTIVITY>
297.1996000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
nickel(2+) ion (4S,5S,9S,10S)-4,9,15,19-tetrakis(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,6(24),7,11(23),12,14,16,18-nonaene-21,22-diide

> <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      -3.936   4.697   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.757   4.018   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.977  -5.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080  -5.317   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.329   2.878   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.761  -6.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.902  -6.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.888   4.313   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.773   6.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.332  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.358  -2.998   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.916   5.059   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.075   1.974   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.971  -7.846   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.174  -7.826   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.410   4.547   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.007   7.857   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.865  -4.525   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.330  -1.804   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.649   6.414   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.452   2.664   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N-1
HETATM   44  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N-1
HETATM   45  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      -0.755  -8.791   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -3.397  -8.427   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0       3.622  -8.349   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.997  -8.819   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0      -8.373   3.345   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -7.969   5.981   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0       0.805   8.821   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.442   8.416   0.000  0.00  0.00           O-1
HETATM   55  O   UNK     0      -4.881  -5.710   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.383  -4.785   0.000  0.00  0.00           O-1
HETATM   57  O   UNK     0       5.782  -0.365   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       7.850  -2.049   0.000  0.00  0.00           O-1
HETATM   59  O   UNK     0      -4.188   6.457   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.842   7.726   0.000  0.00  0.00           O-1
HETATM   61  O   UNK     0       6.542   4.201   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       7.738   1.817   0.000  0.00  0.00           O-1
HETATM   63 Ni   UNK     0      -4.824  -9.007   0.000  0.00  0.00          Ni+2
HETATM   64  H   UNK     0      -4.708   1.396   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.493   4.751   0.000  0.00  0.00           H+0
CONECT    1   41                                                            
CONECT    2   42                                                            
CONECT    3    7   19                                                       
CONECT    4    8   20                                                       
CONECT    5    9   23                                                       
CONECT    6   10   24                                                       
CONECT    7    3   33                                                       
CONECT    8    4   34                                                       
CONECT    9    5   35                                                       
CONECT   10    6   36                                                       
CONECT   11   21   37                                                       
CONECT   12   22   38                                                       
CONECT   13   25   26                                                       
CONECT   14   27   29                                                       
CONECT   15   28   31                                                       
CONECT   16   30   32                                                       
CONECT   17   39   41                                                       
CONECT   18   40   42                                                       
CONECT   19    3   21   25                                                  
CONECT   20    4   22   26                                                  
CONECT   21   11   19   27                                                  
CONECT   22   12   20   28                                                  
CONECT   23    5   29   41   64                                             
CONECT   24    6   30   42   65                                             
CONECT   25   13   19   43                                                  
CONECT   26   13   20   44                                                  
CONECT   27   14   21   43                                                  
CONECT   28   15   22   44                                                  
CONECT   29   14   23   45                                                  
CONECT   30   16   24   46                                                  
CONECT   31   15   42   46                                                  
CONECT   32   16   41   45                                                  
CONECT   33    7   47   48                                                  
CONECT   34    8   49   50                                                  
CONECT   35    9   51   52                                                  
CONECT   36   10   53   54                                                  
CONECT   37   11   55   56                                                  
CONECT   38   12   57   58                                                  
CONECT   39   17   59   60                                                  
CONECT   40   18   61   62                                                  
CONECT   41    1   17   23   32                                             
CONECT   42    2   18   24   31                                             
CONECT   43   25   27                                                       
CONECT   44   26   28                                                       
CONECT   45   29   32                                                       
CONECT   46   30   31                                                       
CONECT   47   33                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   35                                                            
CONECT   53   36                                                            
CONECT   54   36                                                            
CONECT   55   37                                                            
CONECT   56   37                                                            
CONECT   57   38                                                            
CONECT   58   38                                                            
CONECT   59   39                                                            
CONECT   60   39                                                            
CONECT   61   40                                                            
CONECT   62   40                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

Synonyms

Value	Source
Ni-sirohydrochlorin	ChEBI

Molecular Formula

C₄₂H₃₆N₄NiO₁₆

Average Mass

911.46

Monoisotopic Mass

910.152362

IUPAC Name

nickel(2+) ion (4S,5S,9S,10S)-4,9,15,19-tetrakis(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,6(24),7,11(23),12,14,16,18-nonaene-21,22-diide

Traditional Name

CAS Registry Number

Not Available

SMILES

[Ni++].[H][C@@]1(CCC([O-])=O)\C2=C\C3=C(CC([O-])=O)C(CCC([O-])=O)=C([N-]3)\C=C3/[N-]\C(=C/C4=N/C(=C\C(=N2)[C@@]1(C)CC([O-])=O)/[C@@]([H])(CCC([O-])=O)[C@]4(C)CC([O-])=O)C(CC([O-])=O)=C3CCC([O-])=O

InChI Identifier

InChI=1S/C42H46N4O16.Ni/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;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-10/t23-,24-,41+,42+;/m1./s1

InChI Key

CSCBRZIGJLRQGM-QIISWYHFSA-D

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Not Available

Direct Parent

Tetrapyrroles and derivatives

Alternative Parents

Substituents

Tetrapyrrole skeleton
Substituted pyrrole
Heteroaromatic compound
Pyrroline
Pyrrolidine
Pyrrole
Carboxylic acid salt
Azacycle
Organic metal salt
Organic transition metal salt
Metalloheterocycle
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	3.16	ChemAxon
pKa (Strongest Acidic)	2.97	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	372.6 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	297.2 m³·mol⁻¹	ChemAxon
Polarizability	84.95 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	Microbial Links
Archaea/Archaea	Euryarchaeota	12
Archaea	Euryarchaeota	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-7564

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

136841

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 Ni-sirohydrochlorin (MMDBc0056216)

MOL for #<Metabolite:0x00005634c2b5c988>

3D MOL for #<Metabolite:0x00005634c2b5c988>

3D SDF for #<Metabolite:0x00005634c2b5c988>

3D-SDF for #<Metabolite:0x00005634c2b5c988>

PDB for #<Metabolite:0x00005634c2b5c988>

3D PDB for #<Metabolite:0x00005634c2b5c988>

SMILES for #<Metabolite:0x00005634c2b5c988>

INCHI for #<Metabolite:0x00005634c2b5c988>

Structure for #<Metabolite:0x00005634c2b5c988>

3D Structure for #<Metabolite:0x00005634c2b5c988>