NP-MRD: Showing NP-Card for Heptacarboxylporphyrin I (NP0086640)

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Record Information

Version

2.0

Created at

2022-05-11 16:26:50 UTC

Updated at

2022-05-11 16:26:50 UTC

NP-MRD ID

NP0086640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Heptacarboxylporphyrin I

Description

Heptacarboxylporphyrin I, also known as heptaporphyrin, 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. Heptacarboxylporphyrin I is a very strong basic compound (based on its pKa). Heptacarboxylporphyrin I, with regard to humans, has been found to be associated with several diseases such as acute intermittent porphyria, liver disease, variegate porphyria, and porphyria cutanea tarda; heptacarboxylporphyrin I has also been linked to the inborn metabolic disorder hereditary coproporphyria.

Structure

MOL 3D MOL SDF PDB SMILES InChI

Heptaporphyrin I.mol
  Mrv1652305231919492D          

 57 61  0  0  0  0            999 V2000
   -1.5284   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -2.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    0.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    2.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    0.9339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -0.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590   -1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    2.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    3.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    2.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    4.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -2.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    3.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348    3.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116   -1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371   -1.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -2.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    1.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    2.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    2.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817    3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652    2.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541    3.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -3.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -3.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    0.3741    0.0000 O   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  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 19 29  1  0  0  0  0
  7 37  1  0  0  0  0
  6 32  1  0  0  0  0
 38 30  1  0  0  0  0
 38 39  2  0  0  0  0
 31 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 38  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 13 25  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 12 47  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 18 52  1  0  0  0  0
 29 31  1  0  0  0  0
 31 57  2  0  0  0  0
M  END

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
    2.1954    5.4239   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    4.4321   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4364    7.0679   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    7.0214   -2.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    8.0280   -2.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    5.8741   -2.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948    3.2761    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    2.8030    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    1.4743    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3796   -0.6770    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387   -2.0693    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -2.8654    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1735   -2.6534   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -1.3129   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -0.1970   -0.7562 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    0.8377   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0062   -7.8893   -1.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -7.1998   -3.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -4.2716    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039   -5.2890    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -4.9492   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3644   -5.7828   -0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633   -0.1458    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0812    4.4040   -2.0741 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  8  1  0
  6  7  2  0
  3  9  1  0
  9 10  2  0
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 53 54  1  0
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 47 48  1  0
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 49 50  1  0
 50 52  1  0
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 47 13  2  0
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 33 35  1  0
 33 34  2  0
 17 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 41  1  0
 39 40  2  0
 36 42  2  0
 42 43  1  0
 43 44  1  0
 44 46  1  0
 44 45  2  0
 23  2  1  0
 24  9  1  0
 12 11  1  0
 42 15  1  0
 31 19  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  8 65  1  0
 10 66  1  0
 54 93  1  0
 54 94  1  0
 57 95  1  0
 48 88  1  0
 48 89  1  0
 49 90  1  0
 49 91  1  0
 52 92  1  0
 12 67  1  0
 14 68  1  0
 18 69  1  0
 20 70  1  0
 22 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 35 79  1  0
 37 80  1  0
 37 81  1  0
 38 82  1  0
 38 83  1  0
 41 84  1  0
 43 85  1  0
 43 86  1  0
 46 87  1  0
M  END

Heptaporphyrin I.mol
  Mrv1652305231919492D          

 57 61  0  0  0  0            999 V2000
   -1.5284   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -2.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    0.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    2.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    0.9339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -0.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590   -1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    2.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    3.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    2.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    4.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -2.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    3.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348    3.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116   -1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371   -1.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -2.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    1.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    2.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    2.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817    3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652    2.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541    3.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -3.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -3.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    0.3741    0.0000 O   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  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 19 29  1  0  0  0  0
  7 37  1  0  0  0  0
  6 32  1  0  0  0  0
 38 30  1  0  0  0  0
 38 39  2  0  0  0  0
 31 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 38  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 13 25  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 12 47  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 18 52  1  0  0  0  0
 29 31  1  0  0  0  0
 31 57  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(CCC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N\C(=C/C1=N2)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-30-23(11-38(54)55)20(4-8-35(48)49)28(42-30)16-32-24(12-39(56)57)21(5-9-36(50)51)29(43-32)15-31-22(10-37(52)53)19(3-7-34(46)47)27(41-31)13-25(17)40-26/h13-16,41-42H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-13-,28-16-,29-15-,30-14-,31-15-,32-16-

> <INCHI_KEY>
GWTVAIDNCPVMLP-YBWGHNILSA-N

> <FORMULA>
C39H38N4O14

> <MOLECULAR_WEIGHT>
786.7374

> <EXACT_MASS>
786.238451944

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
82.3691397518825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,14,19-tris(2-carboxyethyl)-10,15,20-tris(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
2.8680260846373993

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
3.6026498497799486

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.229921310097615

> <JCHEM_PKA_STRONGEST_BASIC>
5.1479339427348485

> <JCHEM_POLAR_SURFACE_AREA>
318.46

> <JCHEM_REFRACTIVITY>
195.05500000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[9,14,19-tris(2-carboxyethyl)-10,15,20-tris(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Heptaporphyrin I.mol                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.853  -3.191   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.710  -3.973   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.532  -3.039   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.953  -1.755   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.421  -1.742   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.826   3.095   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.666   1.904   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.851   0.795   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.519   1.279   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.452   2.702   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.287  -0.636   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.380   3.173   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.241   4.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.034   3.123   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.532   1.743   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.882   1.766   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.295   3.576   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.446  -3.096   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.245  -1.970   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.353  -0.711   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.988  -1.256   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.963  -2.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.857  -3.535   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.807   0.618   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.241   5.546   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.907   6.316   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.427   5.546   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.907   7.856   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.785  -1.970   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.215  -4.717   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.555  -0.636   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.337   4.548   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.334   5.717   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.844   7.170   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.358   7.455   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.841   8.339   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.206   1.904   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.928  -3.203   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.096  -2.198   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.096  -0.636   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.307  -3.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.710  -5.513   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.474  -2.695   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.974   3.233   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.527   3.233   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.210   4.557   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.852   3.628   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.194   5.130   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.686   5.605   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.775   4.516   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.008   7.086   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.955  -4.550   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.950  -5.717   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.459  -7.171   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.973  -7.457   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.455  -8.339   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.785   0.698   0.000  0.00  0.00           O+0
CONECT    1    2    5   41                                                  
CONECT    2    1    3   42                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1   11                                                  
CONECT    6    7   10   32                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   17                                                  
CONECT   11    5    8                                                       
CONECT   12   13   16   47                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   12   24                                                  
CONECT   17   10   14                                                       
CONECT   18   19   22   52                                                  
CONECT   19   18   20   29                                                  
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   13                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   19   31                                                       
CONECT   30   38                                                            
CONECT   31   40   29   57                                                  
CONECT   32   33    6                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    7   44                                                       
CONECT   38   30   39   43                                                  
CONECT   39   38                                                            
CONECT   40   31                                                            
CONECT   41    1   43                                                       
CONECT   42    2                                                            
CONECT   43   41   38                                                       
CONECT   44   37   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   48   12                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   53   18                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   31                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
Heptacarboxylic acid porphyrin I	HMDB
Heptaporphyrin	HMDB
3-[9,14,19-Tris(2-carboxyethyl)-10,15,20-tris(carboxymethyl)-5-methyl-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

C₃₉H₃₈N₄O₁₄

Average Mass

786.7374 Da

Monoisotopic Mass

786.23845 Da

IUPAC Name

3-[9,14,19-tris(2-carboxyethyl)-10,15,20-tris(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=C(CCC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N\C(=C/C1=N2)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O

InChI Identifier

InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-30-23(11-38(54)55)20(4-8-35(48)49)28(42-30)16-32-24(12-39(56)57)21(5-9-36(50)51)29(43-32)15-31-22(10-37(52)53)19(3-7-34(46)47)27(41-31)13-25(17)40-26/h13-16,41-42H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-13-,28-16-,29-15-,30-14-,31-15-,32-16-

InChI Key

GWTVAIDNCPVMLP-YBWGHNILSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

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

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Porphyrins

Direct Parent

Porphyrins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.17	ALOGPS
logP	2.87	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	5.15	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	318.46 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	195.06 m³·mol⁻¹	ChemAxon
Polarizability	82.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0000737

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022214

KNApSAcK ID

Not Available

Chemspider ID

13628138

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5705

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

89912

Good Scents ID

Not Available

References

General References

Showing NP-Card for Heptacarboxylporphyrin I (NP0086640)

MOL for NP0086640 (Heptacarboxylporphyrin I)

3D MOL for NP0086640 (Heptacarboxylporphyrin I)

3D SDF for NP0086640 (Heptacarboxylporphyrin I)

3D-SDF for NP0086640 (Heptacarboxylporphyrin I)

PDB for NP0086640 (Heptacarboxylporphyrin I)

3D PDB for NP0086640 (Heptacarboxylporphyrin I)

SMILES for NP0086640 (Heptacarboxylporphyrin I)

INCHI for NP0086640 (Heptacarboxylporphyrin I)

Structure for NP0086640 (Heptacarboxylporphyrin I)

3D Structure for NP0086640 (Heptacarboxylporphyrin I)