MiMeDB: Showing metabocard for precorrin-3A (MMDBc0056263)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:21:06 UTC

Update Date

2022-08-12 20:09:39 UTC

Metabolite ID

MMDBc0056263

Metabolite Identification

Common Name

precorrin-3A

Description

precorrin-3A(7-) 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 precorrin-3A(7-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222212D          

 67 71  0  0  1  0            999 V2000
    2.8676    0.0309    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
   -1.5946   -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
   -3.3708    0.8982    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
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    2.0427    0.0179    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
   -1.6818    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
   -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
   -4.1862    1.0232    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
    3.1641   -2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    2.0246    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
    1.6265    0.7462    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  0  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
    0.8501   -0.8709    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
   -4.7022    0.3795    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8438    4.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    4.7254    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
    3.9786   -2.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -3.0171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6427    3.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    3.6414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8816    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597    1.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.8746    0.0000 H   0  0  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
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 19  1  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 22 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24  6  1  1  0  0  0
 25  7  1  1  0  0  0
 26 14  1  0  0  0  0
 26 20  2  0  0  0  0
 27 14  1  0  0  0  0
 27 21  2  0  0  0  0
 28 15  1  0  0  0  0
 28 22  2  0  0  0  0
 29 15  2  0  0  0  0
 29 24  1  0  0  0  0
 30 16  2  0  0  0  0
 30 25  1  0  0  0  0
 31 16  1  0  0  0  0
 32  8  1  0  0  0  0
 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 11  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  1  0  0  0  0
 40 23  2  0  0  0  0
 41 19  2  0  0  0  0
 42  2  1  1  0  0  0
 42 17  1  6  0  0  0
 42 24  1  0  0  0  0
 42 31  1  0  0  0  0
 43  3  1  1  0  0  0
 43 18  1  6  0  0  0
 43 25  1  0  0  0  0
 43 41  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 31  2  0  0  0  0
 46 27  1  0  0  0  0
 46 40  1  0  0  0  0
 47 30  1  0  0  0  0
 47 41  1  0  0  0  0
 48 32  2  0  0  0  0
 49 32  1  0  0  0  0
 50 33  2  0  0  0  0
 51 33  1  0  0  0  0
 52 34  2  0  0  0  0
 53 34  1  0  0  0  0
 54 35  2  0  0  0  0
 55 35  1  0  0  0  0
 56 36  2  0  0  0  0
 57 36  1  0  0  0  0
 58 37  2  0  0  0  0
 59 37  1  0  0  0  0
 60 38  2  0  0  0  0
 61 38  1  0  0  0  0
 62 39  2  0  0  0  0
 63 39  1  0  0  0  0
 64 15  1  0  0  0  0
 65 16  1  0  0  0  0
 24 66  1  6  0  0  0
 25 67  1  6  0  0  0
M  CHG  7  49  -1  51  -1  53  -1  55  -1  57  -1  59  -1  61  -1
M  END


  Mrv1652306172222212D          

 67 71  0  0  1  0            999 V2000
    2.8676    0.0309    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
   -1.5946   -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
   -3.3708    0.8982    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
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    2.0427    0.0179    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
   -1.6818    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
   -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
   -4.1862    1.0232    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
    3.1641   -2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    2.0246    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
    1.6265    0.7462    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  0  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
    0.8501   -0.8709    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
   -4.7022    0.3795    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8438    4.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    4.7254    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
    3.9786   -2.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -3.0171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6427    3.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    3.6414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8816    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597    1.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.8746    0.0000 H   0  0  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
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 19  1  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 22 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24  6  1  1  0  0  0
 25  7  1  1  0  0  0
 26 14  1  0  0  0  0
 26 20  2  0  0  0  0
 27 14  1  0  0  0  0
 27 21  2  0  0  0  0
 28 15  1  0  0  0  0
 28 22  2  0  0  0  0
 29 15  2  0  0  0  0
 29 24  1  0  0  0  0
 30 16  2  0  0  0  0
 30 25  1  0  0  0  0
 31 16  1  0  0  0  0
 32  8  1  0  0  0  0
 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 11  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  1  0  0  0  0
 40 23  2  0  0  0  0
 41 19  2  0  0  0  0
 42  2  1  1  0  0  0
 42 17  1  6  0  0  0
 42 24  1  0  0  0  0
 42 31  1  0  0  0  0
 43  3  1  1  0  0  0
 43 18  1  6  0  0  0
 43 25  1  0  0  0  0
 43 41  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 31  2  0  0  0  0
 46 27  1  0  0  0  0
 46 40  1  0  0  0  0
 47 30  1  0  0  0  0
 47 41  1  0  0  0  0
 48 32  2  0  0  0  0
 49 32  1  0  0  0  0
 50 33  2  0  0  0  0
 51 33  1  0  0  0  0
 52 34  2  0  0  0  0
 53 34  1  0  0  0  0
 54 35  2  0  0  0  0
 55 35  1  0  0  0  0
 56 36  2  0  0  0  0
 57 36  1  0  0  0  0
 58 37  2  0  0  0  0
 59 37  1  0  0  0  0
 60 38  2  0  0  0  0
 61 38  1  0  0  0  0
 62 39  2  0  0  0  0
 63 39  1  0  0  0  0
 64 15  1  0  0  0  0
 65 16  1  0  0  0  0
 24 66  1  6  0  0  0
 25 67  1  6  0  0  0
M  CHG  7  49  -1  51  -1  53  -1  55  -1  57  -1  59  -1  61  -1
M  END
> <DATABASE_ID>
MMDBc0056263

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C1=C2\N=C(\C(\[H])=C3/N\C(=C(C)/C4=C(CC([O-])=O)C(CCC([O-])=O)=C(CC5=C(CCC([O-])=O)C(CC([O-])=O)=C1N5)N4)[C@@](C)(CC(O)=O)[C@]3([H])CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@]2([H])CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1

> <INCHI_KEY>
AILJETHLKULYHE-IHDLTXBCSA-G

> <FORMULA>
C43H43N4O16

> <MOLECULAR_WEIGHT>
871.833

> <EXACT_MASS>
871.27124638

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
85.48745895530439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(9S,10S,14S,15S)-9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetrakis(carboxymethyl)-10,15,17-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,7,11(23),12,16,18-octaen-4-yl]propanoate

> <JCHEM_LOGP>
1.5705207740000018

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
3.5992300047425414

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.227632024748514

> <JCHEM_POLAR_SURFACE_AREA>
374.17999999999995

> <JCHEM_REFRACTIVITY>
297.4766000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(9S,10S,14S,15S)-9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetrakis(carboxymethyl)-10,15,17-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,7,11(23),12,16,18-octaen-4-yl]propanoate

> <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       5.353   0.058   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.916   5.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.075   1.974   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.977  -5.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080  -5.317   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.329   2.878   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.761  -6.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.902  -6.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.292   1.677   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.773   6.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.332  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.358  -2.998   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.837  -0.088   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      -3.936   4.697   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.757   4.018   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.115  -1.393   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      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.971  -7.846   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.174  -7.826   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.814   1.910   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.007   7.857   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.865  -4.525   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.906  -4.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.720   6.221   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.278   3.779   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   48  O   UNK     0      -0.755  -8.791   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.397  -8.427   0.000  0.00  0.00           O-1
HETATM   50  O   UNK     0       3.622  -8.349   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.997  -8.819   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      -8.373   3.345   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.778   0.708   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0       3.442   8.416   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.805   8.821   0.000  0.00  0.00           O-1
HETATM   56  O   UNK     0      -4.881  -5.710   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -7.383  -4.785   0.000  0.00  0.00           O-1
HETATM   58  O   UNK     0       7.427  -4.682   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.934  -5.632   0.000  0.00  0.00           O-1
HETATM   60  O   UNK     0      -4.933   7.171   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.292   6.797   0.000  0.00  0.00           O-1
HETATM   62  O   UNK     0       7.246   4.977   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.831   2.342   0.000  0.00  0.00           O+0
HETATM   64  H   UNK     0      -5.377  -0.127   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.008   5.366   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.708   1.396   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.493   4.751   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   42                                                            
CONECT    3   43                                                            
CONECT    4    8   20                                                       
CONECT    5    9   21                                                       
CONECT    6   10   24                                                       
CONECT    7   11   25                                                       
CONECT    8    4   32                                                       
CONECT    9    5   33                                                       
CONECT   10    6   34                                                       
CONECT   11    7   35                                                       
CONECT   12   22   36                                                       
CONECT   13   23   37                                                       
CONECT   14   26   27                                                       
CONECT   15   28   29   64                                                  
CONECT   16   30   31   65                                                  
CONECT   17   38   42                                                       
CONECT   18   39   43                                                       
CONECT   19    1   40   41                                                  
CONECT   20    4   22   26                                                  
CONECT   21    5   23   27                                                  
CONECT   22   12   20   28                                                  
CONECT   23   13   21   40                                                  
CONECT   24    6   29   42   66                                             
CONECT   25    7   30   43   67                                             
CONECT   26   14   20   44                                                  
CONECT   27   14   21   46                                                  
CONECT   28   15   22   44                                                  
CONECT   29   15   24   45                                                  
CONECT   30   16   25   47                                                  
CONECT   31   16   42   45                                                  
CONECT   32    8   48   49                                                  
CONECT   33    9   50   51                                                  
CONECT   34   10   52   53                                                  
CONECT   35   11   54   55                                                  
CONECT   36   12   56   57                                                  
CONECT   37   13   58   59                                                  
CONECT   38   17   60   61                                                  
CONECT   39   18   62   63                                                  
CONECT   40   19   23   46                                                  
CONECT   41   19   43   47                                                  
CONECT   42    2   17   24   31                                             
CONECT   43    3   18   25   41                                             
CONECT   44   26   28                                                       
CONECT   45   29   31                                                       
CONECT   46   27   40                                                       
CONECT   47   30   41                                                       
CONECT   48   32                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   34                                                            
CONECT   54   35                                                            
CONECT   55   35                                                            
CONECT   56   36                                                            
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
CONECT   61   38                                                            
CONECT   62   39                                                            
CONECT   63   39                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  142    0
END

Synonyms

Value	Source
Precorrin-3a	ChEBI

Molecular Formula

C₄₃H₄₃N₄O₁₆

Average Mass

871.833

Monoisotopic Mass

871.27124638

IUPAC Name

3-[(9S,10S,14S,15S)-9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetrakis(carboxymethyl)-10,15,17-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,7,11(23),12,16,18-octaen-4-yl]propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C1=C2\N=C(\C(\[H])=C3/N\C(=C(C)/C4=C(CC([O-])=O)C(CCC([O-])=O)=C(CC5=C(CCC([O-])=O)C(CC([O-])=O)=C1N5)N4)[C@@](C)(CC(O)=O)[C@]3([H])CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@]2([H])CCC([O-])=O

InChI Identifier

InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1

InChI Key

AILJETHLKULYHE-IHDLTXBCSA-G

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
Delta amino acid or derivatives
Substituted pyrrole
Pyrrole
Pyrrolidine
Pyrroline
Heteroaromatic compound
Amino acid
Carboxylic acid salt
Ketimine
Amino acid or derivatives
Azacycle
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic salt
Amine
Organopnictogen compound
Organic oxide
Organic oxygen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

precorrin carboxylic acid anion (CHEBI:58561 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	1.57	ChemAxon
pKa (Strongest Acidic)	3.23	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	374.18 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	297.48 m³·mol⁻¹	ChemAxon
Polarizability	85.49 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
Bacteria	Proteobacteria	2	Human
Bacteria	Actinobacteria	3	Cattle ; Human

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

26331244

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25245613

PDB ID

Not Available

ChEBI ID

58561

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 precorrin-3A (MMDBc0056263)

MOL for #<Metabolite:0x00007fed1568e930>

3D MOL for #<Metabolite:0x00007fed1568e930>

3D SDF for #<Metabolite:0x00007fed1568e930>

3D-SDF for #<Metabolite:0x00007fed1568e930>

PDB for #<Metabolite:0x00007fed1568e930>

3D PDB for #<Metabolite:0x00007fed1568e930>

SMILES for #<Metabolite:0x00007fed1568e930>

INCHI for #<Metabolite:0x00007fed1568e930>

Structure for #<Metabolite:0x00007fed1568e930>

3D Structure for #<Metabolite:0x00007fed1568e930>