NP-MRD: Showing NP-Card for Porphinehexacarboxylic acid (NP0086644)

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Record Information

Version

2.0

Created at

2022-05-11 16:26:57 UTC

Updated at

2022-05-11 16:26:57 UTC

NP-MRD ID

NP0086644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Porphinehexacarboxylic acid

Description

Porphinehexacarboxylic acid belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure. Porphinehexacarboxylic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305231920082D          

 54 58  0  0  0  0            999 V2000
    8.6052   -5.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7841   -5.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3044   -4.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459   -3.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -4.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3844   -6.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8952   -6.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7117   -6.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2225   -7.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0173   -5.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6895   -6.9532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876   -8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861   -7.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2385   -9.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861   -8.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -9.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2634   -6.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1911   -7.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876   -6.9532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6895   -8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719   -7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5386   -9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -6.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1911   -8.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011   -7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5386   -5.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050   -6.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9882   -9.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9882   -5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849   -9.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5680   -6.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050   -9.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849   -5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5672   -9.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9511  -10.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659  -10.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3893   -9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7410  -10.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5404  -10.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8714  -10.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0292   -9.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8862   -4.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5279   -5.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0144   -3.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8321   -5.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823   -6.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094   -5.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055   -7.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6891   -9.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752   -8.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593   -8.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455   -8.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574   -9.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
 23 11  2  0  0  0  0
 24 12  2  0  0  0  0
 14 12  1  0  0  0  0
 21 13  2  0  0  0  0
 27 13  1  0  0  0  0
 22 14  2  0  0  0  0
 28 14  1  0  0  0  0
 21 15  1  0  0  0  0
 20 15  1  0  0  0  0
 32 15  2  0  0  0  0
 20 16  1  0  0  0  0
 22 16  1  0  0  0  0
 30 16  2  0  0  0  0
 26 17  2  0  0  0  0
 19 17  1  0  0  0  0
 29 17  1  0  0  0  0
 19 18  1  0  0  0  0
 25 18  2  0  0  0  0
 31 18  1  0  0  0  0
 26 23  1  0  0  0  0
 33 23  1  0  0  0  0
 25 24  1  0  0  0  0
 34 24  1  0  0  0  0
 33 27  2  0  0  0  0
 34 28  2  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 35 30  1  0  0  0  0
 36 28  1  0  0  0  0
 37 34  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  2  0  0  0  0
  6 31  1  0  0  0  0
  1 33  1  0  0  0  0
 42 29  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 43  2  0  0  0  0
 46 27  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 47  2  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 52  2  0  0  0  0
 32 50  1  0  0  0  0
M  END

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
   -2.4706    5.5906   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    4.1240   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7274    4.0073    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071    3.5540    1.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4704    5.1570    0.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571    1.9227   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856    0.6305   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -0.5605   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911   -0.8608   -0.9007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -2.1139   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -2.9242   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -2.5814   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -1.3344    0.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -1.1018    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    0.1361    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    1.3466    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    1.5893    0.8025 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    2.9052    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    3.6981    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    3.4127    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    2.0764    0.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3655    2.5445    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7386   -2.2928   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039   -2.4695   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8167   -3.1827   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -4.4970   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694   -5.6721   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2799   -3.9825    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -3.9604    2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -2.9665    2.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -5.0719    2.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -1.6356    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133   -1.8038    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3505   -2.1766   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7451   -2.3756    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7583    5.1801    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    5.5256    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    5.2437   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.8707    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    3.6803    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 74  1  0
 29 75  1  0
 32 76  1  0
M  END


  Mrv1652305231920082D          

 54 58  0  0  0  0            999 V2000
    8.6052   -5.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7841   -5.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3044   -4.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459   -3.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -4.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3844   -6.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8952   -6.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7117   -6.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2225   -7.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0173   -5.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6895   -6.9532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876   -8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861   -7.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2385   -9.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861   -8.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -9.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2634   -6.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1911   -7.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876   -6.9532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6895   -8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719   -7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5386   -9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -6.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1911   -8.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011   -7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5386   -5.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050   -6.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9882   -9.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9882   -5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849   -9.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5680   -6.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050   -9.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849   -5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5672   -9.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9511  -10.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659  -10.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3893   -9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7410  -10.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5404  -10.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8714  -10.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0292   -9.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8862   -4.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5279   -5.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0144   -3.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8321   -5.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823   -6.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094   -5.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055   -7.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6891   -9.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752   -8.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593   -8.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455   -8.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574   -9.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
 23 11  2  0  0  0  0
 24 12  2  0  0  0  0
 14 12  1  0  0  0  0
 21 13  2  0  0  0  0
 27 13  1  0  0  0  0
 22 14  2  0  0  0  0
 28 14  1  0  0  0  0
 21 15  1  0  0  0  0
 20 15  1  0  0  0  0
 32 15  2  0  0  0  0
 20 16  1  0  0  0  0
 22 16  1  0  0  0  0
 30 16  2  0  0  0  0
 26 17  2  0  0  0  0
 19 17  1  0  0  0  0
 29 17  1  0  0  0  0
 19 18  1  0  0  0  0
 25 18  2  0  0  0  0
 31 18  1  0  0  0  0
 26 23  1  0  0  0  0
 33 23  1  0  0  0  0
 25 24  1  0  0  0  0
 34 24  1  0  0  0  0
 33 27  2  0  0  0  0
 34 28  2  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 35 30  1  0  0  0  0
 36 28  1  0  0  0  0
 37 34  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  2  0  0  0  0
  6 31  1  0  0  0  0
  1 33  1  0  0  0  0
 42 29  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 43  2  0  0  0  0
 46 27  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 47  2  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 52  2  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H38N4O12/c1-17-19(3-7-33(43)44)27-14-29-21(5-9-35(47)48)24(12-38(53)54)32(41-29)16-30-22(6-10-36(49)50)23(11-37(51)52)31(42-30)15-28-20(4-8-34(45)46)18(2)26(40-28)13-25(17)39-27/h13-16,40-41H,3-12H2,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-

> <INCHI_KEY>
VQFYONCZECTVOH-JWLKGTHFSA-N

> <FORMULA>
C38H38N4O12

> <MOLECULAR_WEIGHT>
742.7279

> <EXACT_MASS>
742.2486227

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
79.3118065870309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,15,19-tris(2-carboxyethyl)-5,20-bis(carboxymethyl)-10,14-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.665003138708111

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
3.6380170453894944

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.261611196134983

> <JCHEM_PKA_STRONGEST_BASIC>
5.214249596482152

> <JCHEM_POLAR_SURFACE_AREA>
281.1599999999999

> <JCHEM_REFRACTIVITY>
188.78860000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[9,15,19-tris(2-carboxyethyl)-5,20-bis(carboxymethyl)-10,14-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0      16.063  -9.500   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.530  -9.649   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.635  -8.396   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.272  -6.994   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      12.102  -8.545   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      24.984 -11.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.938 -12.847   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.462 -12.626   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      28.415 -13.835   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      28.032 -11.195   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      18.087 -12.979   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      21.257 -16.110   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      16.587 -13.188   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.979 -17.649   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.587 -15.878   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.358 -17.649   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.025 -11.464   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.757 -13.188   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      21.257 -12.979   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      18.087 -16.110   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      15.814 -14.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.672 -18.422   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.358 -11.464   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.757 -15.878   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.522 -14.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.672 -10.691   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.876 -11.858   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.378 -18.360   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.378 -10.753   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.958 -18.360   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.460 -11.858   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.876 -17.255   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.958 -10.753   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.459 -17.251   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.709 -19.880   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.270 -19.616   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.993 -17.379   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.650 -18.772   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.142 -18.959   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      27.760 -20.370   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      28.055 -17.719   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      22.617  -9.231   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.054  -8.678   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      25.252  -9.646   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      24.294  -7.157   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.620 -10.968   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.220 -11.610   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.964 -10.719   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.077 -13.143   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.353 -17.483   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.394 -16.278   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.871 -16.507   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.912 -15.302   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      11.307 -17.940   0.000  0.00  0.00           O+0
CONECT    1    2   33                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    7   31                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11   13   23                                                       
CONECT   12   24   14                                                       
CONECT   13   11   21   27                                                  
CONECT   14   12   22   28                                                  
CONECT   15   21   20   32                                                  
CONECT   16   20   22   30                                                  
CONECT   17   26   19   29                                                  
CONECT   18   19   25   31                                                  
CONECT   19   17   18                                                       
CONECT   20   15   16                                                       
CONECT   21   13   15                                                       
CONECT   22   14   16                                                       
CONECT   23   11   26   33                                                  
CONECT   24   12   25   34                                                  
CONECT   25   18   24                                                       
CONECT   26   17   23                                                       
CONECT   27   13   33   46                                                  
CONECT   28   14   34   36                                                  
CONECT   29   17   31   42                                                  
CONECT   30   16   32   35                                                  
CONECT   31   18   29    6                                                  
CONECT   32   15   30   50                                                  
CONECT   33   23   27    1                                                  
CONECT   34   24   28   37                                                  
CONECT   35   30                                                            
CONECT   36   28                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   29   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   27   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   51   32                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
Porphinehexacarboxylate	Generator
21H,23H-Porphinehexacarboxylate	HMDB
21H,23H-Porphinehexacarboxylic acid	HMDB
3,8-Bis(carboxymethyl)-13,17-dimethyl-2,7,12,18-porphinetetrapropionate	HMDB
3,8-Bis(carboxymethyl)-13,17-dimethyl-2,7,12,18-porphinetetrapropionic acid	HMDB
3-[10,15,20-Tris(2-carboxyethyl)-14,19-bis(carboxymethyl)-5,9-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoate	HMDB

Chemical Formula

C₃₈H₃₈N₄O₁₂

Average Mass

742.7279 Da

Monoisotopic Mass

742.24862 Da

IUPAC Name

3-[9,15,19-tris(2-carboxyethyl)-5,20-bis(carboxymethyl)-10,14-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O

InChI Identifier

InChI=1S/C38H38N4O12/c1-17-19(3-7-33(43)44)27-14-29-21(5-9-35(47)48)24(12-38(53)54)32(41-29)16-30-22(6-10-36(49)50)23(11-37(51)52)31(42-30)15-28-20(4-8-34(45)46)18(2)26(40-28)13-25(17)39-27/h13-16,40-41H,3-12H2,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-

InChI Key

VQFYONCZECTVOH-JWLKGTHFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Porphyrins

Direct Parent

Porphyrins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.47	ALOGPS
logP	2.67	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	5.21	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	281.16 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	188.79 m³·mol⁻¹	ChemAxon
Polarizability	79.31 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

External Links

HMDB ID

HMDB0000780

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022237

KNApSAcK ID

Not Available

Chemspider ID

13628144

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5746

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Porphinehexacarboxylic acid (NP0086644)

MOL for NP0086644 (Porphinehexacarboxylic acid)

3D MOL for NP0086644 (Porphinehexacarboxylic acid)

3D SDF for NP0086644 (Porphinehexacarboxylic acid)

3D-SDF for NP0086644 (Porphinehexacarboxylic acid)

PDB for NP0086644 (Porphinehexacarboxylic acid)

3D PDB for NP0086644 (Porphinehexacarboxylic acid)

SMILES for NP0086644 (Porphinehexacarboxylic acid)

INCHI for NP0086644 (Porphinehexacarboxylic acid)

Structure for NP0086644 (Porphinehexacarboxylic acid)

3D Structure for NP0086644 (Porphinehexacarboxylic acid)