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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2020-02-26 21:22:33 UTC

HMDB ID

HMDB0000743

Secondary Accession Numbers

HMDB00743

Metabolite Identification

Common Name

Hexacarboxylporphyrin I

Description

Hexacarboxylporphyrin I 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 I 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 I a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hexacarboxylporphyrin I.

Structure

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

Hexaporphyrin I.mol
  Mrv1652305231919542D          

 54 58  0  0  0  0            999 V2000
   -1.7275    1.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    0.6965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387    1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014    1.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    0.9931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -0.6745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -1.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -0.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -0.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305   -0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -1.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -2.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963   -3.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6890    1.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -4.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    0.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    1.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    3.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    2.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -4.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    4.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    4.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    4.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -2.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -3.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662   -2.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -3.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241   -4.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    2.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    3.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685   -2.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5 11  2  0  0  0  0
  3 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 17  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 16 24  1  0  0  0  0
 14 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 37 30  1  0  0  0  0
 37 38  2  0  0  0  0
 31 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 37  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 29 31  1  0  0  0  0
 31 49  2  0  0  0  0
 40  2  1  0  0  0  0
  1 50  1  0  0  0  0
 51 18  1  0  0  0  0
  7 52  1  0  0  0  0
 52 36  1  0  0  0  0
 13 53  1  0  0  0  0
 53 25  1  0  0  0  0
 12 45  1  0  0  0  0
  6 32  1  0  0  0  0
 19 54  1  0  0  0  0
 54 29  1  0  0  0  0
M  END

HMDB0000743
     RDKit          3D
Hexacarboxylporphyrin I
 92 96  0  0  0  0  0  0  0  0999 V2000
   -3.2721    4.8455   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    4.0995   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    4.5756   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    5.9510   -0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    7.0682   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    6.9872    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    6.0747    1.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    7.9543    1.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    3.4095   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    3.2983   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    2.1081   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    0.9348    0.3571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    0.1248    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.2348    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -2.2619    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -1.9457    0.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -3.0452    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -2.8912    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.7018    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.5549   -0.4791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    0.2786   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    1.6158   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    2.6314   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.3267   -0.3900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -0.3393    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    0.1977    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437    0.1055    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3003    0.6333    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3172    1.0828    2.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4657    0.6439    0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -1.5897    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   -2.6319    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -3.6275    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -3.5139   -0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599   -4.7031    1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -4.1863    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -5.6155    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -6.4133   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -6.0783   -1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -5.1408   -1.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -6.8978   -3.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -3.7139    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520   -4.5421    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -4.2425    1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -3.4208    2.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   -4.8640    2.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    0.8014   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    0.3732   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    0.8390   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6055    0.5689    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
 46 84  1  0
 48 85  1  0
 48 86  1  0
 49 87  1  0
 49 88  1  0
 52 89  1  0
 54 90  1  0
 54 91  1  0
 54 92  1  0
M  END

Hexaporphyrin I.mol
  Mrv1652305231919542D          

 54 58  0  0  0  0            999 V2000
   -1.7275    1.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    0.6965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387    1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014    1.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    0.9931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -0.6745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -1.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -0.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -0.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305   -0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -1.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -2.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963   -3.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6890    1.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -4.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    0.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    1.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    3.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    2.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -4.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    4.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    4.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    4.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -2.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -3.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662   -2.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -3.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241   -4.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    2.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    3.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685   -2.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5 11  2  0  0  0  0
  3 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 17  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 16 24  1  0  0  0  0
 14 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 37 30  1  0  0  0  0
 37 38  2  0  0  0  0
 31 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 37  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 29 31  1  0  0  0  0
 31 49  2  0  0  0  0
 40  2  1  0  0  0  0
  1 50  1  0  0  0  0
 51 18  1  0  0  0  0
  7 52  1  0  0  0  0
 52 36  1  0  0  0  0
 13 53  1  0  0  0  0
 53 25  1  0  0  0  0
 12 45  1  0  0  0  0
  6 32  1  0  0  0  0
 19 54  1  0  0  0  0
 54 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000743

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CC(O)=O)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(CCC(O)=O)=C3CC(O)=O

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

> <INCHI_KEY>
AFHLWIUSJBEMJE-ZMXCOFNRSA-N

> <FORMULA>
C38H38N4O12

> <MOLECULAR_WEIGHT>
742.7279

> <EXACT_MASS>
742.2486227

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
79.54091403202732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,14,19-tris(2-carboxyethyl)-10,15-bis(carboxymethyl)-5,20-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>
1.48

> <JCHEM_LOGP>
2.737790284487327

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
3.665556424568285

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2897482925444312

> <JCHEM_PKA_STRONGEST_BASIC>
5.231981356475018

> <JCHEM_POLAR_SURFACE_AREA>
281.15999999999997

> <JCHEM_REFRACTIVITY>
188.78860000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[9,14,19-tris(2-carboxyethyl)-10,15-bis(carboxymethyl)-5,20-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

$$$$

HMDB0000743
     RDKit          3D
Hexacarboxylporphyrin I
 92 96  0  0  0  0  0  0  0  0999 V2000
   -3.2721    4.8455   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    4.0995   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    4.5756   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    5.9510   -0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    7.0682   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    6.9872    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    6.0747    1.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    7.9543    1.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    3.4095   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    3.2983   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    2.1081   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    0.9348    0.3571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    0.1248    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.2348    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -2.2619    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -1.9457    0.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -3.0452    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -2.8912    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.7018    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.5549   -0.4791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    0.2786   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    1.6158   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    2.6314   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.3267   -0.3900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -0.3393    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    0.1977    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437    0.1055    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3003    0.6333    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3172    1.0828    2.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4657    0.6439    0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -1.5897    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   -2.6319    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -3.6275    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -3.5139   -0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599   -4.7031    1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -4.1863    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -5.6155    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -6.4133   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -6.0783   -1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -5.1408   -1.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -6.8978   -3.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -3.7139    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520   -4.5421    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -4.2425    1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -3.4208    2.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   -4.8640    2.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    0.8014   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    0.3732   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    0.8390   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6055    0.5689    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957    0.0248    1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219    0.9788    1.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    2.0664   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    3.1519   -1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    5.4925   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753    4.0617   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    5.3717   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003    6.0045    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    6.1156   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    8.0562   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    7.1558   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739    8.9328    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    4.2687   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    0.6864    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218   -1.6453    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997   -3.8681    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -0.3489   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    1.9530   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208   -0.3395    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    1.2867    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8549    0.6167   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151   -1.0023    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4763    0.5750   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584   -2.1841    2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -3.1665    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284   -5.5577    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   -6.0838    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086   -5.7496    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -6.5701   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -7.4944   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -6.5181   -3.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -4.2215   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -5.6098    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068   -5.0435    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    0.6873   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3025   -0.7398   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078    1.9342   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747    0.3361   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3862    1.7156    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    3.7542   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    3.8330   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    2.7098   -2.6015 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  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  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 36 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 13 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 47 53  1  0
 53 54  1  0
 23  2  1  0
 24  9  1  0
 53 11  2  0
 42 15  1  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
 12 64  1  0
 14 65  1  0
 18 66  1  0
 20 67  1  0
 22 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
 46 84  1  0
 48 85  1  0
 48 86  1  0
 49 87  1  0
 49 88  1  0
 52 89  1  0
 54 90  1  0
 54 91  1  0
 54 92  1  0
M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Hexaporphyrin I.mol                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0      -3.225   3.247   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.030   2.067   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.088   0.882   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.775   1.300   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.752   2.796   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.176   3.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.964   4.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.834   3.214   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.319   1.854   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.765   1.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.619   3.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.207  -3.150   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.064  -2.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.174  -0.761   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.768  -1.259   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.778  -2.632   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.646   0.589   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.177  -3.168   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.108  -4.042   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.748  -3.093   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.291  -1.699   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.731  -1.661   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.604  -0.528   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.602  -3.565   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.407  -3.379   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.975  -3.379   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.757  -2.025   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.762  -4.742   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.540  -6.368   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.753   1.970   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.627  -7.883   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.659   3.681   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.843   2.651   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.543   1.111   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.326   3.162   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.322   6.391   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.969   3.329   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.762   4.704   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.986  -8.668   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.598   2.067   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.419   3.329   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.322   7.959   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.679   8.743   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.962   8.744   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.676  -4.669   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.567  -5.778   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.057  -5.435   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.035  -7.297   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.285  -8.744   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.737   4.729   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.676  -3.630   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.964   5.607   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.620  -2.016   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.181  -5.583   0.000  0.00  0.00           C+0
CONECT    1    2    5   50                                                  
CONECT    2    1    3   40                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1   11                                                  
CONECT    6    7   10   32                                                  
CONECT    7    6    8   52                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   17                                                  
CONECT   11    5    8                                                       
CONECT   12   13   16   45                                                  
CONECT   13   12   14   53                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   12   24                                                  
CONECT   17   10   14                                                       
CONECT   18   19   22   51                                                  
CONECT   19   18   20   54                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23    3   22                                                       
CONECT   24   16   20                                                       
CONECT   25   26   53                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   31   54                                                       
CONECT   30   37                                                            
CONECT   31   39   29   49                                                  
CONECT   32   33    6                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   42   52                                                       
CONECT   37   30   38   41                                                  
CONECT   38   37                                                            
CONECT   39   31                                                            
CONECT   40   41    2                                                       
CONECT   41   40   37                                                       
CONECT   42   36   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   46   12                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   31                                                            
CONECT   50    1                                                            
CONECT   51   18                                                            
CONECT   52    7   36                                                       
CONECT   53   13   25                                                       
CONECT   54   19   29                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

COMPND    HMDB0000743
HETATM    1  C1  UNL     1      -3.272   4.846  -1.031  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.020   4.100  -0.744  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.814   4.576  -0.664  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.292   5.951  -0.698  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.225   7.068  -0.391  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.740   6.987   1.025  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.402   6.075   1.814  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.619   7.954   1.476  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.099   3.409  -0.431  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.461   3.298  -0.269  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.231   2.108  -0.244  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.985   0.935   0.357  1.00  0.00           N  
HETATM   13  C10 UNL     1       3.011   0.125   0.068  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.223  -1.235   0.350  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.269  -2.262   0.357  1.00  0.00           C  
HETATM   16  N2  UNL     1       0.973  -1.946   0.282  1.00  0.00           N  
HETATM   17  C13 UNL     1       0.191  -3.045   0.281  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.190  -2.891   0.250  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.924  -1.702   0.177  1.00  0.00           C  
HETATM   20  N3  UNL     1      -1.699  -0.555  -0.479  1.00  0.00           N  
HETATM   21  C16 UNL     1      -2.704   0.279  -0.171  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.932   1.616  -0.545  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.969   2.631  -0.565  1.00  0.00           C  
HETATM   24  N4  UNL     1      -0.685   2.327  -0.390  1.00  0.00           N  
HETATM   25  C19 UNL     1      -3.623  -0.339   0.710  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.905   0.198   1.282  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.044   0.106   0.280  1.00  0.00           C  
HETATM   28  C22 UNL     1      -7.300   0.633   0.838  1.00  0.00           C  
HETATM   29  O3  UNL     1      -7.317   1.083   2.002  1.00  0.00           O  
HETATM   30  O4  UNL     1      -8.466   0.644   0.102  1.00  0.00           O  
HETATM   31  C23 UNL     1      -3.118  -1.590   0.922  1.00  0.00           C  
HETATM   32  C24 UNL     1      -3.777  -2.632   1.797  1.00  0.00           C  
HETATM   33  C25 UNL     1      -4.469  -3.628   0.926  1.00  0.00           C  
HETATM   34  O5  UNL     1      -4.443  -3.514  -0.342  1.00  0.00           O  
HETATM   35  O6  UNL     1      -5.160  -4.703   1.447  1.00  0.00           O  
HETATM   36  C26 UNL     1       1.085  -4.186   0.361  1.00  0.00           C  
HETATM   37  C27 UNL     1       0.749  -5.616   0.449  1.00  0.00           C  
HETATM   38  C28 UNL     1       0.716  -6.413  -0.785  1.00  0.00           C  
HETATM   39  C29 UNL     1      -0.181  -6.078  -1.872  1.00  0.00           C  
HETATM   40  O7  UNL     1      -0.971  -5.141  -1.901  1.00  0.00           O  
HETATM   41  O8  UNL     1      -0.160  -6.898  -3.021  1.00  0.00           O  
HETATM   42  C30 UNL     1       2.331  -3.714   0.410  1.00  0.00           C  
HETATM   43  C31 UNL     1       3.552  -4.542   0.500  1.00  0.00           C  
HETATM   44  C32 UNL     1       4.241  -4.242   1.756  1.00  0.00           C  
HETATM   45  O9  UNL     1       3.762  -3.421   2.572  1.00  0.00           O  
HETATM   46  O10 UNL     1       5.447  -4.864   2.074  1.00  0.00           O  
HETATM   47  C33 UNL     1       3.952   0.801  -0.738  1.00  0.00           C  
HETATM   48  C34 UNL     1       5.305   0.373  -1.208  1.00  0.00           C  
HETATM   49  C35 UNL     1       6.458   0.839  -0.434  1.00  0.00           C  
HETATM   50  C36 UNL     1       6.606   0.569   0.972  1.00  0.00           C  
HETATM   51  O11 UNL     1       5.796   0.025   1.705  1.00  0.00           O  
HETATM   52  O12 UNL     1       7.822   0.979   1.569  1.00  0.00           O  
HETATM   53  C37 UNL     1       3.451   2.066  -0.940  1.00  0.00           C  
HETATM   54  C38 UNL     1       4.127   3.152  -1.745  1.00  0.00           C  
HETATM   55  H1  UNL     1      -3.629   5.493  -0.228  1.00  0.00           H  
HETATM   56  H2  UNL     1      -4.075   4.062  -1.185  1.00  0.00           H  
HETATM   57  H3  UNL     1      -3.136   5.372  -2.024  1.00  0.00           H  
HETATM   58  H4  UNL     1       0.600   6.005   0.009  1.00  0.00           H  
HETATM   59  H5  UNL     1       0.082   6.116  -1.742  1.00  0.00           H  
HETATM   60  H6  UNL     1      -0.690   8.056  -0.480  1.00  0.00           H  
HETATM   61  H7  UNL     1      -2.085   7.156  -1.059  1.00  0.00           H  
HETATM   62  H8  UNL     1      -2.374   8.933   1.392  1.00  0.00           H  
HETATM   63  H9  UNL     1       1.997   4.269  -0.164  1.00  0.00           H  
HETATM   64  H10 UNL     1       1.107   0.686   1.006  1.00  0.00           H  
HETATM   65  H11 UNL     1       4.222  -1.645   0.565  1.00  0.00           H  
HETATM   66  H12 UNL     1      -1.700  -3.868   0.318  1.00  0.00           H  
HETATM   67  H13 UNL     1      -0.849  -0.349  -1.174  1.00  0.00           H  
HETATM   68  H14 UNL     1      -3.937   1.953  -0.835  1.00  0.00           H  
HETATM   69  H15 UNL     1      -5.121  -0.339   2.196  1.00  0.00           H  
HETATM   70  H16 UNL     1      -4.762   1.287   1.538  1.00  0.00           H  
HETATM   71  H17 UNL     1      -5.855   0.617  -0.660  1.00  0.00           H  
HETATM   72  H18 UNL     1      -6.215  -1.002   0.120  1.00  0.00           H  
HETATM   73  H19 UNL     1      -8.476   0.575  -0.922  1.00  0.00           H  
HETATM   74  H20 UNL     1      -4.458  -2.184   2.510  1.00  0.00           H  
HETATM   75  H21 UNL     1      -2.937  -3.166   2.314  1.00  0.00           H  
HETATM   76  H22 UNL     1      -5.228  -5.558   0.909  1.00  0.00           H  
HETATM   77  H23 UNL     1       1.517  -6.084   1.144  1.00  0.00           H  
HETATM   78  H24 UNL     1      -0.209  -5.750   1.052  1.00  0.00           H  
HETATM   79  H25 UNL     1       1.791  -6.570  -1.181  1.00  0.00           H  
HETATM   80  H26 UNL     1       0.513  -7.494  -0.426  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.088  -6.518  -3.938  1.00  0.00           H  
HETATM   82  H28 UNL     1       4.232  -4.222  -0.336  1.00  0.00           H  
HETATM   83  H29 UNL     1       3.364  -5.610   0.332  1.00  0.00           H  
HETATM   84  H30 UNL     1       6.107  -5.043   1.305  1.00  0.00           H  
HETATM   85  H31 UNL     1       5.455   0.687  -2.276  1.00  0.00           H  
HETATM   86  H32 UNL     1       5.303  -0.740  -1.248  1.00  0.00           H  
HETATM   87  H33 UNL     1       6.708   1.934  -0.668  1.00  0.00           H  
HETATM   88  H34 UNL     1       7.375   0.336  -0.932  1.00  0.00           H  
HETATM   89  H35 UNL     1       8.386   1.716   1.187  1.00  0.00           H  
HETATM   90  H36 UNL     1       3.285   3.754  -2.195  1.00  0.00           H  
HETATM   91  H37 UNL     1       4.706   3.833  -1.125  1.00  0.00           H  
HETATM   92  H38 UNL     1       4.656   2.710  -2.601  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   53   53
CONECT   12   13   64
CONECT   13   14   47   47
CONECT   14   15   15   65
CONECT   15   16   42
CONECT   16   17   17
CONECT   17   18   36
CONECT   18   19   19   66
CONECT   19   20   31
CONECT   20   21   67
CONECT   21   22   22   25
CONECT   22   23   68
CONECT   23   24   24
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   42
CONECT   37   38   77   78
CONECT   38   39   79   80
CONECT   39   40   40   41
CONECT   41   81
CONECT   42   43
CONECT   43   44   82   83
CONECT   44   45   45   46
CONECT   46   84
CONECT   47   48   53
CONECT   48   49   85   86
CONECT   49   50   87   88
CONECT   50   51   51   52
CONECT   52   89
CONECT   53   54
CONECT   54   90   91   92
END

HMDB0000743
     RDKit          3D
Hexacarboxylporphyrin I
 92 96  0  0  0  0  0  0  0  0999 V2000
   -3.2721    4.8455   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    4.0995   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    4.5756   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    5.9510   -0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    7.0682   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    6.9872    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    6.0747    1.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    7.9543    1.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    3.4095   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    3.2983   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    2.1081   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    0.9348    0.3571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    0.1248    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.2348    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -2.2619    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -1.9457    0.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -3.0452    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -2.8912    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.7018    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.5549   -0.4791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    0.2786   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    1.6158   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    2.6314   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.3267   -0.3900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -0.3393    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    0.1977    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437    0.1055    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3003    0.6333    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3172    1.0828    2.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4657    0.6439    0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -1.5897    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   -2.6319    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -3.6275    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -3.5139   -0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599   -4.7031    1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -4.1863    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -5.6155    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -6.4133   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -6.0783   -1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -5.1408   -1.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -6.8978   -3.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -3.7139    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520   -4.5421    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -4.2425    1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -3.4208    2.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   -4.8640    2.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    0.8014   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    0.3732   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    0.8390   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6055    0.5689    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957    0.0248    1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219    0.9788    1.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    2.0664   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    3.1519   -1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    5.4925   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753    4.0617   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    5.3717   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003    6.0045    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    6.1156   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    8.0562   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    7.1558   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739    8.9328    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    4.2687   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    0.6864    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218   -1.6453    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997   -3.8681    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -0.3489   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    1.9530   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208   -0.3395    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    1.2867    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8549    0.6167   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151   -1.0023    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4763    0.5750   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584   -2.1841    2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -3.1665    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284   -5.5577    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   -6.0838    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086   -5.7496    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -6.5701   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -7.4944   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -6.5181   -3.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -4.2215   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -5.6098    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068   -5.0435    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    0.6873   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3025   -0.7398   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078    1.9342   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747    0.3361   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3862    1.7156    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    3.7542   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    3.8330   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    2.7098   -2.6015 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  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  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 36 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 13 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 47 53  1  0
 53 54  1  0
 23  2  1  0
 24  9  1  0
 53 11  2  0
 42 15  1  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
 12 64  1  0
 14 65  1  0
 18 66  1  0
 20 67  1  0
 22 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
 46 84  1  0
 48 85  1  0
 48 86  1  0
 49 87  1  0
 49 88  1  0
 52 89  1  0
 54 90  1  0
 54 91  1  0
 54 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexacarboxylic acid prophyrin I	HMDB
Hexacarboxyporphyrin I	HMDB
3-[9,14,19-Tris(2-carboxyethyl)-10,15-bis(carboxymethyl)-5,20-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoate	HMDB

Chemical Formula

C₃₈H₃₈N₄O₁₂

Average Molecular Weight

742.7279

Monoisotopic Molecular Weight

742.2486227

IUPAC Name

3-[9,14,19-tris(2-carboxyethyl)-10,15-bis(carboxymethyl)-5,20-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

73913-56-1

SMILES

CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CC(O)=O)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(CCC(O)=O)=C3CC(O)=O

InChI Identifier

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

InChI Key

AFHLWIUSJBEMJE-ZMXCOFNRSA-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

Not Available

Liver (HMDB: HMDB0000743)

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0000743)

Cytoplasm (HMDB: HMDB0000743)

Source

Endogenous

Endogenous (HMDB: HMDB0000743)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	208 °C	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	0.035 g/L	ALOGPS
logP	1.48	ALOGPS
logP	2.74	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.29	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	79.54 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]+	263.277	32859911
AllCCS	[M-H]-	263.876	32859911
DeepCCS	[M+H]+	273.421	30932474
DeepCCS	[M-H]-	271.67	30932474
DeepCCS	[M-2H]-	305.706	30932474
DeepCCS	[M+Na]+	279.481	30932474
AllCCS	[M+H]+	263.3	32859911
AllCCS	[M+H-H2O]+	262.7	32859911
AllCCS	[M+NH4]+	263.8	32859911
AllCCS	[M+Na]+	263.9	32859911
AllCCS	[M-H]-	263.9	32859911
AllCCS	[M+Na-2H]-	267.9	32859911
AllCCS	[M+HCOO]-	272.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.27 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	149.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2144.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	178.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	204.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	255.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	557.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	620.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	226.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1233.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	629.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1786.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	396.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	466.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	360.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	264.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	237.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexacarboxylporphyrin I	CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CC(O)=O)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(CCC(O)=O)=C3CC(O)=O	7440.7	Standard polar	33892256
Hexacarboxylporphyrin I	CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CC(O)=O)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(CCC(O)=O)=C3CC(O)=O	4560.7	Standard non polar	33892256
Hexacarboxylporphyrin I	CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CC(O)=O)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(CCC(O)=O)=C3CC(O)=O	7403.1	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 I GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacarboxylporphyrin I 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 I 10V, Positive-QTOF	splash10-056r-0000006900-c7b0f6210ebd3dd79245	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin I 20V, Positive-QTOF	splash10-00or-0000009200-bf6d71def09551da3694	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin I 40V, Positive-QTOF	splash10-000i-0000009000-907019a41b59554e8fcc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin I 10V, Negative-QTOF	splash10-00fv-0000008900-4d81ad3957c5de1f037c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin I 20V, Negative-QTOF	splash10-00b9-0000009400-1129842b62b6eff09626	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin I 40V, Negative-QTOF	splash10-0a6r-4000009200-976122ebaaa0d6b1e75c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin I 10V, Negative-QTOF	splash10-004i-0000009000-946c7d847cb3aaba6995	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin I 20V, Negative-QTOF	splash10-0ufr-0000009000-9b6fee0babe743857350	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin I 40V, Negative-QTOF	splash10-0udi-0000009000-6af7dc488caae9f0b3e5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin I 10V, Positive-QTOF	splash10-004i-0000009600-40175966eda4e6eae1eb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin I 20V, Positive-QTOF	splash10-0f9i-0000009000-c841884267d2d4738e5e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacarboxylporphyrin I 40V, Positive-QTOF	splash10-0udr-0000009000-d70a85e08a880ee035ad	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

FDB022216

KNApSAcK ID

Not Available

Chemspider ID

13628139

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5711

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

Ringuet, Michel; Pottier, Roy H.; Kennedy, James C. Preparation of porphyrin amides as photosensitizing neoplasm inhibitors. PCT Int. Appl. (1992), 35 pp. CODEN: PIXXD2 WO 9206097 A1 19920416 CAN 117:48227 AN 1992:448227

Material Safety Data Sheet (MSDS)

Not Available

General References

Ohdoi C, Nyhan WL, Kuhara T: Chemical diagnosis of Lesch-Nyhan syndrome using gas chromatography-mass spectrometry detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jul 15;792(1):123-30. [PubMed:12829005 ]
Apostoli P, Sarnico M, Bavazzano P, Bartoli D: Arsenic and porphyrins. Am J Ind Med. 2002 Sep;42(3):180-7. [PubMed:12210687 ]

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 I (HMDB0000743)

MOL for HMDB0000743 (Hexacarboxylporphyrin I)

3D MOL for HMDB0000743 (Hexacarboxylporphyrin I)

3D SDF for HMDB0000743 (Hexacarboxylporphyrin I)

3D-SDF for HMDB0000743 (Hexacarboxylporphyrin I)

PDB for HMDB0000743 (Hexacarboxylporphyrin I)

3D PDB for HMDB0000743 (Hexacarboxylporphyrin I)

SMILES for HMDB0000743 (Hexacarboxylporphyrin I)

INCHI for HMDB0000743 (Hexacarboxylporphyrin I)

Structure for HMDB0000743 (Hexacarboxylporphyrin I)

3D Structure for HMDB0000743 (Hexacarboxylporphyrin I)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes