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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:29 UTC

Update Date

2020-02-26 21:23:39 UTC

HMDB ID

HMDB0001952

Secondary Accession Numbers

HMDB01952

Metabolite Identification

Common Name

Hexacarboxylporphyrin III

Description

Hexacarboxylporphyrin III 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. Hexacarboxylporphyrin III has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make hexacarboxylporphyrin III a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hexacarboxylporphyrin III.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231219172D          

 54 58  0  0  0  0            999 V2000
   11.3481  -13.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0529  -12.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6098  -12.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760  -11.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7912  -12.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3841  -12.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0038  -11.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4177  -10.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0038  -10.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760  -10.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3841   -9.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0529   -9.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7912   -8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3481   -8.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6098   -9.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980  -10.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814  -10.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3010   -9.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8939   -8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675  -10.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814  -11.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980  -11.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8939  -12.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3010  -12.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956   -9.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1895   -9.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7153   -9.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1895  -12.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9367   -8.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9367  -13.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6974  -14.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8316  -14.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6035  -15.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1940  -15.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7709  -13.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3049   -7.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4497   -6.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5284   -7.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5123   -9.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0377  -10.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8014   -9.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757   -8.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237   -7.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3055   -6.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5393   -6.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9535   -6.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869  -12.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029  -14.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8800  -14.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121  -15.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5251  -15.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9642  -11.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501  -12.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2556  -11.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  2  1  0  0  0  0
 22  3  2  0  0  0  0
 23  3  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  2  0  0  0  0
 30  5  1  0  0  0  0
  7  6  1  0  0  0  0
 28  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 26 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 29 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 19 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 20 17  1  0  0  0  0
 19 18  1  0  0  0  0
 25 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  2  0  0  0  0
 35 23  1  0  0  0  0
 27 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  1  0  0  0  0
 37 36  2  0  0  0  0
 38 36  1  0  0  0  0
 29 36  1  0  0  0  0
 40 39  2  0  0  0  0
 41 39  1  0  0  0  0
 27 39  1  0  0  0  0
 43 42  1  0  0  0  0
 19 42  1  0  0  0  0
 45 44  2  0  0  0  0
 46 44  1  0  0  0  0
 43 44  1  0  0  0  0
 24 47  1  0  0  0  0
 35 48  1  0  0  0  0
 50 49  2  0  0  0  0
 51 49  1  0  0  0  0
 48 49  1  0  0  0  0
 53 52  2  0  0  0  0
 54 52  1  0  0  0  0
 47 52  1  0  0  0  0
M  END

HMDB0001952
     RDKit          3D
Hexacarboxylporphyrin III
 92 96  0  0  0  0  0  0  0  0999 V2000
   -0.0756    5.0297   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    3.6161    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    3.1819   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    4.0518   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347    4.9404    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    5.7712    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558    6.5876    1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    5.7214   -1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    1.8122    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    1.0908    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -0.2022   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -0.9670   -0.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -2.1974   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -3.1260   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -2.9798   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -1.9708   -0.9670 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899   -2.3113   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114   -1.6124   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -0.2513   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    0.4729    0.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973    1.7610    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    2.6441    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060    2.5014    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    1.4311    0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    1.8694    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    3.0862    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    4.1873   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993    5.3405   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    5.3051    0.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103    6.5130   -1.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    0.6815   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156    0.2946   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136   -0.7337    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061   -1.2096    1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -1.2019    0.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -3.5790    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -4.3956    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -5.1102   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1317   -5.3301    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821   -2.2203   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928   -3.3471   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -4.5335   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -4.5209    0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550   -5.6493   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -1.0356   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7477   -0.5976   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0010    3.5605    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9493    2.9115    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8847    6.5545   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5351    1.1989   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    0.0022   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3222   -6.1396   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8667   -0.4059    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 41 81  1  0
 43 82  1  0
 43 83  1  0
 43 84  1  0
 45 85  1  0
 45 86  1  0
 48 87  1  0
 50 88  1  0
 50 89  1  0
 51 90  1  0
 51 91  1  0
 54 92  1  0
M  END


  Mrv0541 02231219172D          

 54 58  0  0  0  0            999 V2000
   11.3481  -13.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0529  -12.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6098  -12.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760  -11.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7912  -12.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3841  -12.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0038  -11.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4177  -10.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0038  -10.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760  -10.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3841   -9.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0529   -9.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7912   -8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3481   -8.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6098   -9.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980  -10.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814  -10.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3010   -9.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8939   -8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675  -10.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814  -11.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980  -11.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8939  -12.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3010  -12.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956   -9.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1895   -9.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7153   -9.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1895  -12.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9367   -8.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9367  -13.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6974  -14.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8316  -14.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6035  -15.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1940  -15.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7709  -13.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3049   -7.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4497   -6.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5284   -7.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5123   -9.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0377  -10.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8014   -9.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757   -8.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237   -7.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3055   -6.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5393   -6.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9535   -6.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869  -12.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029  -14.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8800  -14.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121  -15.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5251  -15.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9642  -11.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501  -12.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2556  -11.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  2  1  0  0  0  0
 22  3  2  0  0  0  0
 23  3  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  2  0  0  0  0
 30  5  1  0  0  0  0
  7  6  1  0  0  0  0
 28  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 26 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 29 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 19 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 20 17  1  0  0  0  0
 19 18  1  0  0  0  0
 25 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  2  0  0  0  0
 35 23  1  0  0  0  0
 27 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  1  0  0  0  0
 37 36  2  0  0  0  0
 38 36  1  0  0  0  0
 29 36  1  0  0  0  0
 40 39  2  0  0  0  0
 41 39  1  0  0  0  0
 27 39  1  0  0  0  0
 43 42  1  0  0  0  0
 19 42  1  0  0  0  0
 45 44  2  0  0  0  0
 46 44  1  0  0  0  0
 43 44  1  0  0  0  0
 24 47  1  0  0  0  0
 35 48  1  0  0  0  0
 50 49  2  0  0  0  0
 51 49  1  0  0  0  0
 48 49  1  0  0  0  0
 53 52  2  0  0  0  0
 54 52  1  0  0  0  0
 47 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001952

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

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

> <INCHI_KEY>
NTILFDFSYFWZAA-CYRUMZLOSA-N

> <FORMULA>
C38H38N4O12

> <MOLECULAR_WEIGHT>
742.7279

> <EXACT_MASS>
742.2486227

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
79.52823112663059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,14,20-tris(2-carboxyethyl)-10,19-bis(carboxymethyl)-5,15-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
2.762435462102892

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
3.645477331466476

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2713477691679107

> <JCHEM_PKA_STRONGEST_BASIC>
5.225075447890347

> <JCHEM_POLAR_SURFACE_AREA>
281.15999999999997

> <JCHEM_REFRACTIVITY>
188.78860000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacarboxylporphyrin III

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001952
     RDKit          3D
Hexacarboxylporphyrin III
 92 96  0  0  0  0  0  0  0  0999 V2000
   -0.0756    5.0297   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    3.6161    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    3.1819   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    4.0518   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347    4.9404    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    5.7712    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558    6.5876    1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    5.7214   -1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    1.8122    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    1.0908    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -0.2022   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -0.9670   -0.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -2.1974   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -3.1260   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -2.9798   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -1.9708   -0.9670 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899   -2.3113   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114   -1.6124   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -0.2513   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    0.4729    0.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973    1.7610    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    2.6441    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060    2.5014    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    1.4311    0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    1.8694    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    3.0862    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    4.1873   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993    5.3405   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    5.3051    0.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103    6.5130   -1.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    0.6815   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156    0.2946   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136   -0.7337    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061   -1.2096    1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -1.2019    0.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -3.5790    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -4.3956    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -5.1102   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -5.9000    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   -6.5637   -0.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091   -5.9168    1.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -4.0054    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -5.3301    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821   -2.2203   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928   -3.3471   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -4.5335   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -4.5209    0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550   -5.6493   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -1.0356   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7477   -0.5976   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3209   -0.4086    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7319    0.0414    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2871    0.2039   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4553    0.2883    1.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    4.9627   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    5.4877   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    5.5274    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    4.6816   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818    3.4083   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    5.5638    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063    4.3337    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295    6.5211   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    1.5680    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -4.1199   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -1.0376   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661   -2.0751   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    3.5605    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    0.4117    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    2.9115    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002    3.4693    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    4.5417   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    3.8931   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847    6.5545   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5351    1.1989   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    0.0022   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -0.9891    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -5.0217    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210   -3.6419    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -5.8205   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -4.3942   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905   -5.3633    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -5.5152    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -6.1396   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -5.1959    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935   -3.1026   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -3.7035   -2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4893   -6.4569   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116    0.3910   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3784   -1.3321   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6945    0.1968    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3743   -1.4184    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8667   -0.4059    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 17 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 36 42  1  0
 42 43  1  0
 13 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 44 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 23  2  1  0
 24  9  1  0
 49 11  1  0
 42 15  2  0
 31 19  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  8 62  1  0
 10 63  1  0
 14 64  1  0
 16 65  1  0
 18 66  1  0
 22 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 35 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 41 81  1  0
 43 82  1  0
 43 83  1  0
 43 84  1  0
 45 85  1  0
 45 86  1  0
 48 87  1  0
 50 88  1  0
 50 89  1  0
 51 90  1  0
 51 91  1  0
 54 92  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      21.183 -24.291   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.499 -23.519   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.805 -23.519   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      22.729 -22.015   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      23.877 -24.229   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.984 -23.143   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.274 -21.743   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.046 -20.428   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.274 -19.112   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      22.729 -18.841   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      24.984 -17.713   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.499 -17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.877 -16.628   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.183 -16.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.805 -17.338   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      19.596 -18.841   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      18.072 -19.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.362 -17.713   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.469 -16.628   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.299 -20.428   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.072 -21.743   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      19.596 -22.015   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      18.469 -24.229   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.362 -23.143   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.858 -17.484   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.487 -17.463   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.469 -18.653   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.487 -23.393   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.149 -15.103   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.149 -25.753   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.568 -26.296   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.819 -27.799   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      27.260 -28.342   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      24.629 -28.781   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      18.239 -25.753   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.969 -14.110   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      23.239 -12.593   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      21.520 -14.635   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      28.956 -18.567   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      29.937 -19.756   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      29.496 -17.123   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      18.248 -15.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.458 -14.151   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.237 -12.627   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      17.807 -12.056   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      20.447 -11.673   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      15.842 -23.392   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.805 -26.316   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.576 -27.838   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      15.143 -28.401   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      17.780 -28.798   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.867 -22.201   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.347 -22.450   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      15.410 -20.760   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5    4                                                  
CONECT    3    1   22   23                                                  
CONECT    4    2    7                                                       
CONECT    5    2    6   30                                                  
CONECT    6    5    7   28                                                  
CONECT    7    4    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9   13   26                                                  
CONECT   12   10   13   14                                                  
CONECT   13   11   12   29                                                  
CONECT   14   12   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19   25                                                  
CONECT   19   15   18   42                                                  
CONECT   20   17   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22    3   21                                                       
CONECT   23    3   24   35                                                  
CONECT   24   21   23   47                                                  
CONECT   25   18                                                            
CONECT   26   11   27                                                       
CONECT   27   26   39                                                       
CONECT   28    6                                                            
CONECT   29   13   36                                                       
CONECT   30    5   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   23   48                                                       
CONECT   36   37   38   29                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   40   41   27                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   43   19                                                       
CONECT   43   42   44                                                       
CONECT   44   45   46   43                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   24   52                                                       
CONECT   48   35   49                                                       
CONECT   49   50   51   48                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   53   54   47                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

COMPND    HMDB0001952
HETATM    1  C1  UNL     1      -0.076   5.030  -0.179  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.550   3.616   0.086  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.842   3.182  -0.031  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.007   4.052  -0.445  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.435   4.940   0.680  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.563   5.771   0.253  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.056   6.588   1.077  1.00  0.00           O  
HETATM    8  O2  UNL     1      -5.134   5.721  -1.011  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.834   1.812   0.320  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.042   1.091   0.272  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.240  -0.202  -0.172  1.00  0.00           C  
HETATM   12  N1  UNL     1      -2.101  -0.967  -0.239  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.445  -2.197  -0.712  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.447  -3.126  -0.863  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.059  -2.980  -0.654  1.00  0.00           C  
HETATM   16  N2  UNL     1       0.770  -1.971  -0.967  1.00  0.00           N  
HETATM   17  C13 UNL     1       1.990  -2.311  -0.523  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.211  -1.612  -0.548  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.377  -0.251  -0.243  1.00  0.00           C  
HETATM   20  N3  UNL     1       2.293   0.473   0.081  1.00  0.00           N  
HETATM   21  C16 UNL     1       2.597   1.761   0.341  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.592   2.644   0.690  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.206   2.501   0.503  1.00  0.00           C  
HETATM   24  N4  UNL     1      -0.592   1.431   0.638  1.00  0.00           N  
HETATM   25  C19 UNL     1       4.040   1.869   0.162  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.869   3.086   0.336  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.498   4.187  -0.638  1.00  0.00           C  
HETATM   28  C22 UNL     1       5.399   5.340  -0.362  1.00  0.00           C  
HETATM   29  O3  UNL     1       6.284   5.305   0.548  1.00  0.00           O  
HETATM   30  O4  UNL     1       5.310   6.513  -1.093  1.00  0.00           O  
HETATM   31  C23 UNL     1       4.497   0.682  -0.182  1.00  0.00           C  
HETATM   32  C24 UNL     1       5.916   0.295  -0.479  1.00  0.00           C  
HETATM   33  C25 UNL     1       6.414  -0.734   0.431  1.00  0.00           C  
HETATM   34  O5  UNL     1       5.706  -1.210   1.346  1.00  0.00           O  
HETATM   35  O6  UNL     1       7.705  -1.202   0.285  1.00  0.00           O  
HETATM   36  C26 UNL     1       1.944  -3.579   0.088  1.00  0.00           C  
HETATM   37  C27 UNL     1       3.054  -4.396   0.704  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.879  -5.110  -0.312  1.00  0.00           C  
HETATM   39  C29 UNL     1       4.957  -5.900   0.308  1.00  0.00           C  
HETATM   40  O7  UNL     1       5.747  -6.564  -0.406  1.00  0.00           O  
HETATM   41  O8  UNL     1       5.109  -5.917   1.671  1.00  0.00           O  
HETATM   42  C30 UNL     1       0.641  -4.005   0.005  1.00  0.00           C  
HETATM   43  C31 UNL     1       0.132  -5.330   0.528  1.00  0.00           C  
HETATM   44  C32 UNL     1      -3.882  -2.220  -0.961  1.00  0.00           C  
HETATM   45  C33 UNL     1      -4.693  -3.347  -1.483  1.00  0.00           C  
HETATM   46  C34 UNL     1      -4.635  -4.533  -0.569  1.00  0.00           C  
HETATM   47  O9  UNL     1      -3.977  -4.521   0.495  1.00  0.00           O  
HETATM   48  O10 UNL     1      -5.355  -5.649  -0.973  1.00  0.00           O  
HETATM   49  C35 UNL     1      -4.342  -1.036  -0.637  1.00  0.00           C  
HETATM   50  C36 UNL     1      -5.748  -0.598  -0.753  1.00  0.00           C  
HETATM   51  C37 UNL     1      -6.321  -0.409   0.644  1.00  0.00           C  
HETATM   52  C38 UNL     1      -7.732   0.041   0.585  1.00  0.00           C  
HETATM   53  O11 UNL     1      -8.287   0.204  -0.523  1.00  0.00           O  
HETATM   54  O12 UNL     1      -8.455   0.288   1.734  1.00  0.00           O  
HETATM   55  H1  UNL     1       0.968   4.963  -0.593  1.00  0.00           H  
HETATM   56  H2  UNL     1      -0.783   5.488  -0.875  1.00  0.00           H  
HETATM   57  H3  UNL     1      -0.067   5.527   0.817  1.00  0.00           H  
HETATM   58  H4  UNL     1      -2.611   4.682  -1.282  1.00  0.00           H  
HETATM   59  H5  UNL     1      -3.782   3.408  -0.854  1.00  0.00           H  
HETATM   60  H6  UNL     1      -2.566   5.564   0.974  1.00  0.00           H  
HETATM   61  H7  UNL     1      -3.706   4.334   1.564  1.00  0.00           H  
HETATM   62  H8  UNL     1      -5.130   6.521  -1.609  1.00  0.00           H  
HETATM   63  H9  UNL     1      -3.995   1.568   0.596  1.00  0.00           H  
HETATM   64  H10 UNL     1      -1.840  -4.120  -1.180  1.00  0.00           H  
HETATM   65  H11 UNL     1       0.501  -1.038  -1.517  1.00  0.00           H  
HETATM   66  H12 UNL     1       4.166  -2.075  -0.792  1.00  0.00           H  
HETATM   67  H13 UNL     1       2.001   3.561   1.158  1.00  0.00           H  
HETATM   68  H14 UNL     1      -0.279   0.412   0.981  1.00  0.00           H  
HETATM   69  H15 UNL     1       5.949   2.912   0.402  1.00  0.00           H  
HETATM   70  H16 UNL     1       4.600   3.469   1.373  1.00  0.00           H  
HETATM   71  H17 UNL     1       3.470   4.542  -0.442  1.00  0.00           H  
HETATM   72  H18 UNL     1       4.677   3.893  -1.684  1.00  0.00           H  
HETATM   73  H19 UNL     1       5.885   6.555  -1.940  1.00  0.00           H  
HETATM   74  H20 UNL     1       6.535   1.199  -0.382  1.00  0.00           H  
HETATM   75  H21 UNL     1       5.998   0.002  -1.557  1.00  0.00           H  
HETATM   76  H22 UNL     1       8.461  -0.989   0.927  1.00  0.00           H  
HETATM   77  H23 UNL     1       2.665  -5.022   1.515  1.00  0.00           H  
HETATM   78  H24 UNL     1       3.721  -3.642   1.191  1.00  0.00           H  
HETATM   79  H25 UNL     1       3.200  -5.820  -0.881  1.00  0.00           H  
HETATM   80  H26 UNL     1       4.279  -4.394  -1.037  1.00  0.00           H  
HETATM   81  H27 UNL     1       5.790  -5.363   2.172  1.00  0.00           H  
HETATM   82  H28 UNL     1       0.674  -5.515   1.467  1.00  0.00           H  
HETATM   83  H29 UNL     1       0.322  -6.140  -0.190  1.00  0.00           H  
HETATM   84  H30 UNL     1      -0.937  -5.196   0.783  1.00  0.00           H  
HETATM   85  H31 UNL     1      -5.694  -3.103  -1.807  1.00  0.00           H  
HETATM   86  H32 UNL     1      -4.149  -3.703  -2.413  1.00  0.00           H  
HETATM   87  H33 UNL     1      -5.489  -6.457  -0.360  1.00  0.00           H  
HETATM   88  H34 UNL     1      -5.812   0.391  -1.306  1.00  0.00           H  
HETATM   89  H35 UNL     1      -6.378  -1.332  -1.248  1.00  0.00           H  
HETATM   90  H36 UNL     1      -5.694   0.197   1.308  1.00  0.00           H  
HETATM   91  H37 UNL     1      -6.374  -1.418   1.165  1.00  0.00           H  
HETATM   92  H38 UNL     1      -8.867  -0.406   2.314  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    3   23
CONECT    3    4    9
CONECT    4    5   58   59
CONECT    5    6   60   61
CONECT    6    7    7    8
CONECT    8   62
CONECT    9   10   10   24
CONECT   10   11   63
CONECT   11   12   12   49
CONECT   12   13
CONECT   13   14   14   44
CONECT   14   15   64
CONECT   15   16   42   42
CONECT   16   17   65
CONECT   17   18   36   36
CONECT   18   19   19   66
CONECT   19   20   31
CONECT   20   21   21
CONECT   21   22   25
CONECT   22   23   23   67
CONECT   23   24
CONECT   24   68
CONECT   25   26   31   31
CONECT   26   27   69   70
CONECT   27   28   71   72
CONECT   28   29   29   30
CONECT   30   73
CONECT   31   32
CONECT   32   33   74   75
CONECT   33   34   34   35
CONECT   35   76
CONECT   36   37   42
CONECT   37   38   77   78
CONECT   38   39   79   80
CONECT   39   40   40   41
CONECT   41   81
CONECT   42   43
CONECT   43   82   83   84
CONECT   44   45   49   49
CONECT   45   46   85   86
CONECT   46   47   47   48
CONECT   48   87
CONECT   49   50
CONECT   50   51   88   89
CONECT   51   52   90   91
CONECT   52   53   53   54
CONECT   54   92
END

HMDB0001952
     RDKit          3D
Hexacarboxylporphyrin III
 92 96  0  0  0  0  0  0  0  0999 V2000
   -0.0756    5.0297   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    3.6161    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    3.1819   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    4.0518   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347    4.9404    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    5.7712    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558    6.5876    1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    5.7214   -1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    1.8122    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    1.0908    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -0.2022   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -0.9670   -0.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -2.1974   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -3.1260   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -2.9798   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -1.9708   -0.9670 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899   -2.3113   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114   -1.6124   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -0.2513   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    0.4729    0.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973    1.7610    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    2.6441    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060    2.5014    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    1.4311    0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    1.8694    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    3.0862    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    4.1873   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993    5.3405   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    5.3051    0.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103    6.5130   -1.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    0.6815   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156    0.2946   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136   -0.7337    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061   -1.2096    1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -1.2019    0.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -3.5790    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -4.3956    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -5.1102   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -5.9000    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   -6.5637   -0.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091   -5.9168    1.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -4.0054    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -5.3301    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821   -2.2203   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928   -3.3471   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -4.5335   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -4.5209    0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550   -5.6493   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -1.0356   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7477   -0.5976   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3209   -0.4086    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7319    0.0414    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2871    0.2039   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4553    0.2883    1.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    4.9627   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    5.4877   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    5.5274    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    4.6816   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818    3.4083   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    5.5638    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063    4.3337    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295    6.5211   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    1.5680    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -4.1199   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -1.0376   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661   -2.0751   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    3.5605    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    0.4117    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    2.9115    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002    3.4693    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    4.5417   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    3.8931   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847    6.5545   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5351    1.1989   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    0.0022   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -0.9891    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -5.0217    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210   -3.6419    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -5.8205   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -4.3942   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905   -5.3633    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -5.5152    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -6.1396   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -5.1959    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935   -3.1026   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -3.7035   -2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4893   -6.4569   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116    0.3910   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3784   -1.3321   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6945    0.1968    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3743   -1.4184    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8667   -0.4059    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 17 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 36 42  1  0
 42 43  1  0
 13 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 44 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 23  2  1  0
 24  9  1  0
 49 11  1  0
 42 15  2  0
 31 19  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  8 62  1  0
 10 63  1  0
 14 64  1  0
 16 65  1  0
 18 66  1  0
 22 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 35 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 41 81  1  0
 43 82  1  0
 43 83  1  0
 43 84  1  0
 45 85  1  0
 45 86  1  0
 48 87  1  0
 50 88  1  0
 50 89  1  0
 51 90  1  0
 51 91  1  0
 54 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexacarboxylic acid porphyrin III	HMDB
Hexacarboxyporphyrin III	HMDB
3-[9,14,20-Tris(2-carboxyethyl)-10,19-bis(carboxymethyl)-5,15-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoate	Generator, HMDB

Chemical Formula

C₃₈H₃₈N₄O₁₂

Average Molecular Weight

742.7279

Monoisotopic Molecular Weight

742.2486227

IUPAC Name

3-[9,14,20-tris(2-carboxyethyl)-10,19-bis(carboxymethyl)-5,15-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid

Traditional Name

hexacarboxylporphyrin III

CAS Registry Number

Not Available

SMILES

CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O

InChI Identifier

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

InChI Key

NTILFDFSYFWZAA-CYRUMZLOSA-N

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

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Mitochondria

Mitochondria (HMDB: HMDB0001952)

Mitochondria (HMDB: HMDB0001952)
Cytoplasm (HMDB: HMDB0001952)

Organ

Liver (HMDB: HMDB0001952)

Source

Endogenous

Endogenous (HMDB: HMDB0001952)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.032 g/L	ALOGPS
logP	1.48	ALOGPS
logP	2.76	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	5.23	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	79.53 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	263.178	32859911
AllCCS	[M-H]-	263.876	32859911
DeepCCS	[M+H]+	277.72	30932474
DeepCCS	[M-H]-	275.996	30932474
DeepCCS	[M-2H]-	310.03	30932474
DeepCCS	[M+Na]+	283.9	30932474
AllCCS	[M+H]+	263.2	32859911
AllCCS	[M+H-H2O]+	262.6	32859911
AllCCS	[M+NH4]+	263.7	32859911
AllCCS	[M+Na]+	263.8	32859911
AllCCS	[M-H]-	263.9	32859911
AllCCS	[M+Na-2H]-	267.9	32859911
AllCCS	[M+HCOO]-	272.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexacarboxylporphyrin III	CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O	7457.9	Standard polar	33892256
Hexacarboxylporphyrin III	CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O	4569.7	Standard non polar	33892256
Hexacarboxylporphyrin III	CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O	7444.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin III GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin III 10V, Positive-QTOF	splash10-056r-0000006900-d3cc64dc66f36573e29b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin III 20V, Positive-QTOF	splash10-004r-0000009100-19f3a64027fb2afcc309	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin III 40V, Positive-QTOF	splash10-000i-0000009000-cfa0fd5ef716652208f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin III 10V, Negative-QTOF	splash10-00fv-0000009600-344b6157fc3b4513d284	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin III 20V, Negative-QTOF	splash10-004i-0000009300-f22f703aac1ccd69941a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin III 40V, Negative-QTOF	splash10-0a6r-3000009200-ec1fa9269a837e1a4593	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin III 10V, Positive-QTOF	splash10-004i-0000008900-4d6a2c05c01685f207e8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin III 20V, Positive-QTOF	splash10-00p0-0000009100-beebc2ffbb19f6ee7b01	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin III 40V, Positive-QTOF	splash10-0f80-0000009000-10d4fbe490e8c7ab4ba3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin III 10V, Negative-QTOF	splash10-00bc-0000009600-fee5a85e8d49897b8030	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin III 20V, Negative-QTOF	splash10-0ufr-0000009000-427287b5e48203e7071d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin III 40V, Negative-QTOF	splash10-0udi-0000009000-0b11c5b88a25ce135d05	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Mitochondria

Biospecimen Locations

Not Available

Tissue Locations

Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022760

KNApSAcK ID

Not Available

Chemspider ID

13628279

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6396

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Uroporphyrinogen decarboxylase

General function:: Involved in uroporphyrinogen decarboxylase activity
Specific function:: Catalyzes the decarboxylation of four acetate groups of uroporphyrinogen-III to yield coproporphyrinogen-III.
Gene Name:: UROD
Uniprot ID:: P06132
Molecular weight:: 40786.58

Showing metabocard for Hexacarboxylporphyrin III (HMDB0001952)

MOL for HMDB0001952 (Hexacarboxylporphyrin III)

3D MOL for HMDB0001952 (Hexacarboxylporphyrin III)

3D SDF for HMDB0001952 (Hexacarboxylporphyrin III)

3D-SDF for HMDB0001952 (Hexacarboxylporphyrin III)

PDB for HMDB0001952 (Hexacarboxylporphyrin III)

3D PDB for HMDB0001952 (Hexacarboxylporphyrin III)

SMILES for HMDB0001952 (Hexacarboxylporphyrin III)

INCHI for HMDB0001952 (Hexacarboxylporphyrin III)

Structure for HMDB0001952 (Hexacarboxylporphyrin III)

3D Structure for HMDB0001952 (Hexacarboxylporphyrin III)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes