NP-MRD: Showing NP-Card for Harderoporphyrinogen (NP0086888)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-11 16:33:49 UTC

Updated at

2022-05-11 16:33:49 UTC

NP-MRD ID

NP0086888

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Harderoporphyrinogen

Description

Harderoporphyrinogen 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. Harderoporphyrinogen is a very strong basic compound (based on its pKa). Harderoporphyrinogen was first documented in 1983 (PMID: 6886003). Harderoporphyrinogen is an intermediate in the conversion of coproporphyrinogen III and protoporphyrinogen IX.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219232D          

 45 49  0  0  0  0            999 V2000
   17.4628  -14.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1465  -14.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4461  -10.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3280  -13.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2810  -13.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6146  -11.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7771  -14.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5644  -15.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0437  -15.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8047  -16.8499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0961  -15.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5119  -15.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3171  -14.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2647  -14.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4663  -14.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1155  -14.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2978  -15.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1900  -13.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3116  -15.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0961  -16.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3641  -13.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1431  -17.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3448  -17.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2978  -16.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5395  -16.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3116  -16.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2922  -17.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6412  -14.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4663  -17.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3917  -18.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6649  -12.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9681  -14.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2177  -18.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8751  -12.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5833  -16.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9704  -16.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8804  -15.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3181  -11.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7290  -15.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7067  -18.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8384  -18.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2237  -14.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3855  -14.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7930  -11.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0916  -19.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 42  2  0  0  0  0
  5 43  2  0  0  0  0
  6 44  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  9 12  1  0  0  0  0
  9 25  2  0  0  0  0
 10 22  1  0  0  0  0
 10 29  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 17 24  2  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 26  2  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 24 35  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 36  1  0  0  0  0
 27 29  1  0  0  0  0
 28 37  1  0  0  0  0
 29 33  1  0  0  0  0
 30 33  2  0  0  0  0
 30 41  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
 37 42  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  1  0  0  0  0
 41 45  2  0  0  0  0
M  END

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
    2.5580    4.8892    2.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    5.3612    1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    4.4721    1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    4.7269    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694    6.0516   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    3.5031   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    2.5408    0.6486 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    2.9788    1.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9478    2.6141   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736    1.4144    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    0.4738    0.9194 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585   -0.7285    0.6308 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6121   -1.4930   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -1.6855   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -0.7655   -0.6944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -1.4312   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -2.8053   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -3.9443   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -4.3882    1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -5.5085    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -5.9258    0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -6.1171    2.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -2.9632   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -4.2902   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -0.9202   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    0.0009    0.3673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0664    1.2129    0.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    2.0308   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    3.1874   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162    1.6465   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9502    2.3466   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095    0.5384   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681    0.0526    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8779   -1.3274   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2815   -1.7272    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0088   -0.9126    0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8049   -2.9484   -0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336   -0.0713    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195   -0.5703    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480   -1.8773   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4968   -2.2705   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2867   -1.5419    0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9778   -3.4386   -0.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    1.1017   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    1.9432   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    3.8382    2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    5.5302    3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327    6.4329    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    6.7814    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    6.4586   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    5.9665   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    2.5373    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    3.4941   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672    2.4841   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930   -1.3171    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -2.4946   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502   -1.1174   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.3237   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -4.7513   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -3.6432   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -4.6207    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -3.5160    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -6.1679    3.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -4.2569   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -4.4289    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422   -5.0757   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -0.5058   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -1.7530   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -0.4611    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    2.8724   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    4.0928   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528    1.6798   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692    3.1068   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647    2.8729   -2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266    0.0985    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3590    0.7180   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430   -2.0516    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7077   -1.5454   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6936   -3.0563   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4963    0.1576   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712   -0.6524    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792   -2.7178   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431   -1.7805   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9605   -3.5176   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    2.0685   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    2.9512   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    1.5306   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 14  2  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6 29  1  0
 29 28  1  0
 28 27  2  0
 27 26  1  0
 26 25  1  0
 25 16  1  0
 16 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
 26 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 37  1  0
 35 36  2  0
 32 30  2  0
 30 31  1  0
  6  4  1  0
  4  5  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  3
 10 44  1  0
 44 45  1  0
 44 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 43  1  0
 41 42  2  0
 17 23  1  0
 15 14  1  0
 38 12  1  0
  3  8  1  0
 30 28  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 13 56  1  0
 13 57  1  0
 12 55  1  1
  9 53  1  0
  9 54  1  0
  8 52  1  1
 29 70  1  0
 29 71  1  0
 26 69  1  1
 25 67  1  0
 25 68  1  0
 15 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 22 63  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 37 79  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
  5 49  1  0
  5 50  1  0
  5 51  1  0
  2 48  1  0
  1 46  1  0
  1 47  1  0
 45 85  1  0
 45 86  1  0
 45 87  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 40 83  1  0
 43 84  1  0
M  END


  Mrv0541 02231219232D          

 45 49  0  0  0  0            999 V2000
   17.4628  -14.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1465  -14.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4461  -10.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3280  -13.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2810  -13.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6146  -11.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7771  -14.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5644  -15.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0437  -15.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8047  -16.8499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0961  -15.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5119  -15.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3171  -14.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2647  -14.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4663  -14.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1155  -14.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2978  -15.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1900  -13.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3116  -15.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0961  -16.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3641  -13.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1431  -17.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3448  -17.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2978  -16.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5395  -16.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3116  -16.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2922  -17.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6412  -14.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4663  -17.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3917  -18.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6649  -12.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9681  -14.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2177  -18.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8751  -12.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5833  -16.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9704  -16.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8804  -15.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3181  -11.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7290  -15.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7067  -18.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8384  -18.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2237  -14.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3855  -14.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7930  -11.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0916  -19.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 42  2  0  0  0  0
  5 43  2  0  0  0  0
  6 44  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  2  0  0  0  0
  9 12  1  0  0  0  0
  9 25  2  0  0  0  0
 10 22  1  0  0  0  0
 10 29  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 17 24  2  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 26  2  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 24 35  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 36  1  0  0  0  0
 27 29  1  0  0  0  0
 28 37  1  0  0  0  0
 29 33  1  0  0  0  0
 30 33  2  0  0  0  0
 30 41  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
 37 42  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  1  0  0  0  0
 41 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086888

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2CC3N=C(CC4N=C(CC5=NC(CC(N2)=C1CCC(O)=O)C(CCC(O)=O)=C5C)C(C)=C4C=C)C(C)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H42N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,29-31,39H,1,7-16H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)

> <INCHI_KEY>
QTGZHJUSEYHULR-UHFFFAOYSA-N

> <FORMULA>
C35H42N4O6

> <MOLECULAR_WEIGHT>
614.7312

> <EXACT_MASS>
614.310435096

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
69.26252628473833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,20-bis(2-carboxyethyl)-14-ethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-3,5,9,11(23),14,16(22),18(21),19-octaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
0.7676934222273167

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.103001209631666

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6466583126260153

> <JCHEM_PKA_STRONGEST_BASIC>
5.9611868103100525

> <JCHEM_POLAR_SURFACE_AREA>
164.76999999999998

> <JCHEM_REFRACTIVITY>
172.45970000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
harderoporphyrinogen

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      32.597 -27.899   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      52.540 -27.846   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      43.766 -19.455   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.212 -25.776   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      50.925 -25.724   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      45.947 -20.990   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      42.517 -27.235   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      40.254 -29.344   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      44.882 -29.344   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      42.569 -31.453   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      39.379 -28.161   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.756 -28.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      39.792 -26.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      45.294 -26.671   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.804 -26.207   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.282 -26.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.889 -28.573   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      43.288 -24.768   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      47.248 -28.522   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.379 -30.528   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.746 -24.768   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.334 -32.430   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.844 -31.966   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.889 -30.115   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.807 -30.476   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      47.248 -30.063   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      45.345 -31.966   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.664 -27.641   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      43.804 -32.379   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      41.798 -33.869   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      44.174 -23.509   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      48.474 -27.589   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      43.340 -33.869   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.834 -23.527   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.555 -30.885   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      48.478 -30.991   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.243 -28.236   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      43.527 -22.111   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      49.894 -28.184   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      44.253 -35.109   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.765 -35.011   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.018 -27.304   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      51.120 -27.251   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.414 -20.852   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      41.238 -36.477   0.000  0.00  0.00           C+0
CONECT    1   42                                                            
CONECT    2   43                                                            
CONECT    3   44                                                            
CONECT    4   42                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7   15   16                                                       
CONECT    8   11   20                                                       
CONECT    9   12   25                                                       
CONECT   10   22   29                                                       
CONECT   11    8   13   17                                                  
CONECT   12    9   14   19                                                  
CONECT   13   11   16                                                       
CONECT   14   12   15                                                       
CONECT   15    7   14   18                                                  
CONECT   16    7   13   21                                                  
CONECT   17   11   24   28                                                  
CONECT   18   15   21   31                                                  
CONECT   19   12   26   32                                                  
CONECT   20    8   23   24                                                  
CONECT   21   16   18   34                                                  
CONECT   22   10   23   30                                                  
CONECT   23   20   22                                                       
CONECT   24   17   20   35                                                  
CONECT   25    9   26   27                                                  
CONECT   26   19   25   36                                                  
CONECT   27   25   29                                                       
CONECT   28   17   37                                                       
CONECT   29   10   27   33                                                  
CONECT   30   22   33   41                                                  
CONECT   31   18   38                                                       
CONECT   32   19   39                                                       
CONECT   33   29   30   40                                                  
CONECT   34   21                                                            
CONECT   35   24                                                            
CONECT   36   26                                                            
CONECT   37   28   42                                                       
CONECT   38   31   44                                                       
CONECT   39   32   43                                                       
CONECT   40   33                                                            
CONECT   41   30   45                                                       
CONECT   42    1    4   37                                                  
CONECT   43    2    5   39                                                  
CONECT   44    3    6   38                                                  
CONECT   45   41                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
3-[15,20-Bis(2-carboxyethyl)-10-ethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),4,6(24),8(23),9,13(22),14,18-octaen-4-yl]propanoate	HMDB
Harderoporphyrinogen	MeSH

Chemical Formula

C₃₅H₄₂N₄O₆

Average Mass

614.7312 Da

Monoisotopic Mass

614.31044 Da

IUPAC Name

3-[9,20-bis(2-carboxyethyl)-14-ethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-3,5,9,11(23),14,16(22),18(21),19-octaen-4-yl]propanoic acid

Traditional Name

harderoporphyrinogen

CAS Registry Number

Not Available

SMILES

CC1=C2CC3N=C(CC4N=C(CC5=NC(CC(N2)=C1CCC(O)=O)C(CCC(O)=O)=C5C)C(C)=C4C=C)C(C)=C3CCC(O)=O

InChI Identifier

InChI=1S/C35H42N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,29-31,39H,1,7-16H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)

InChI Key

QTGZHJUSEYHULR-UHFFFAOYSA-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

Substituents

Porphyrin
Tricarboxylic acid or derivatives
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Ketimine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Imine
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

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	2.68	ALOGPS
logP	0.77	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	5.96	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	164.77 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	172.46 m³·mol⁻¹	ChemAxon
Polarizability	69.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0002160

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022876

KNApSAcK ID

Not Available

Chemspider ID

168204

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6518

PubChem Compound

193825

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nordmann Y, Grandchamp B, de Verneuil H, Phung L, Cartigny B, Fontaine G: Harderoporphyria: a variant hereditary coproporphyria. J Clin Invest. 1983 Sep;72(3):1139-49. doi: 10.1172/JCI111039. [PubMed:6886003 ]

Showing NP-Card for Harderoporphyrinogen (NP0086888)

MOL for NP0086888 (Harderoporphyrinogen)

3D MOL for NP0086888 (Harderoporphyrinogen)

3D SDF for NP0086888 (Harderoporphyrinogen)

3D-SDF for NP0086888 (Harderoporphyrinogen)

PDB for NP0086888 (Harderoporphyrinogen)

3D PDB for NP0086888 (Harderoporphyrinogen)

SMILES for NP0086888 (Harderoporphyrinogen)

INCHI for NP0086888 (Harderoporphyrinogen)

Structure for NP0086888 (Harderoporphyrinogen)

3D Structure for NP0086888 (Harderoporphyrinogen)