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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:39 UTC

Update Date

2021-09-14 15:46:27 UTC

HMDB ID

HMDB0002160

Secondary Accession Numbers

HMDB02160

Metabolite 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 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 harderoporphyrinogen a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Harderoporphyrinogen.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D 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

HMDB0002160
     RDKit          3D
Harderoporphyrinogen
 87 91  0  0  0  0  0  0  0  0999 V2000
   -2.1396    4.9888   -2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    5.1432   -1.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    4.3209   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    4.6103    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    5.9893    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059    3.3461    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    2.3999    0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    3.0788   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    2.3086   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    1.0189   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    0.3737    0.5270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -0.5465    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -1.7662    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -1.9829    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   -1.3331    1.5662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -1.8700    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -2.8870    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -3.7463   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -2.9427   -2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -3.6794   -3.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -4.8380   -3.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -3.0264   -4.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -2.9693    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -3.9258   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -1.4760    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -0.0644    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    0.8254    1.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    1.9213    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    3.0973    1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    1.7426    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    2.7769    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    0.4561    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445   -0.1129    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -1.2645    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705   -1.6684    1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999   -2.6020    2.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924   -1.0264    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -0.7760    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9744   -1.9542   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -2.1776    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370   -3.3851    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6195   -4.0884   -0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6856   -3.7670    1.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    0.2996   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    0.7320   -1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    4.1998   -2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0172   -1.6992    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2305    2.8203    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0690    1.0842   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    1.5470   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467   -0.1648   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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 45 87  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>
HMDB0002160

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0002160
     RDKit          3D
Harderoporphyrinogen
 87 91  0  0  0  0  0  0  0  0999 V2000
   -2.1396    4.9888   -2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    5.1432   -1.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    4.3209   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    4.6103    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    5.9893    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059    3.3461    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    2.3999    0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    3.0788   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    2.3086   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    1.0189   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    0.3737    0.5270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -0.5465    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -1.7662    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -1.9829    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   -1.3331    1.5662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -1.8700    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -2.8870    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -3.7463   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -2.9427   -2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -3.6794   -3.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -4.8380   -3.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -3.0264   -4.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -2.9693    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -3.9258   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -1.4760    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -0.0644    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    0.8254    1.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    1.9213    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    3.0973    1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    1.7426    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    2.7769    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    0.4561    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445   -0.1129    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -1.2645    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705   -1.6684    1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999   -2.6020    2.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924   -1.0264    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -0.7760    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9744   -1.9542   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -2.1776    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370   -3.3851    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6195   -4.0884   -0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6856   -3.7670    1.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    0.2996   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    0.7320   -1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    4.1998   -2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    5.7229   -3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    6.0628   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    5.9493    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    6.5406   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266    6.6039    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    3.3492    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204    2.1607   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    2.9205   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -0.0094    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -1.8645    2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338   -2.6322    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -0.5026    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -3.8920   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -4.6976   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -2.0140   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   -2.5943   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -2.8501   -4.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -4.3547    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -3.4323   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -4.7484   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -1.6992    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -2.0924    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -0.0959   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    4.0177    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    2.8905    2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2305    2.8203    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    3.7430    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175    2.6292    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    0.6961    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426   -0.3330   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753   -2.2044    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027   -0.9798    2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0742   -0.0255    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6246   -1.7797   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745   -2.8700   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5727   -1.2868    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -2.3207    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1683   -3.0465    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690    1.0842   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    1.5470   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467   -0.1648   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 12 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 38 44  2  0
 44 45  1  0
  8  3  1  0
 44 10  1  0
 29  6  1  0
 23 14  2  0
 32 26  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  5 49  1  0
  5 50  1  0
  5 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  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
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 29 70  1  0
 29 71  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 37 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 40 83  1  0
 43 84  1  0
 45 85  1  0
 45 86  1  0
 45 87  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  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

COMPND    HMDB0002160
HETATM    1  C1  UNL     1      -2.140   4.989  -2.771  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.225   5.143  -1.853  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.950   4.321  -0.725  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.060   4.610   0.158  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.552   5.989   0.411  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.506   3.346   0.742  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.228   2.400   0.205  1.00  0.00           N  
HETATM    8  C7  UNL     1      -1.492   3.079  -0.130  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.403   2.309  -0.987  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.842   1.019  -0.359  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.177   0.374   0.527  1.00  0.00           N  
HETATM   12  C10 UNL     1      -3.140  -0.546   1.167  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.474  -1.766   1.663  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.055  -1.983   1.193  1.00  0.00           C  
HETATM   15  N3  UNL     1       0.059  -1.333   1.566  1.00  0.00           N  
HETATM   16  C13 UNL     1       1.078  -1.870   0.879  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.621  -2.887   0.046  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.421  -3.746  -0.905  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.682  -2.943  -2.152  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.452  -3.679  -3.179  1.00  0.00           C  
HETATM   21  O1  UNL     1       2.849  -4.838  -3.021  1.00  0.00           O  
HETATM   22  O2  UNL     1       2.733  -3.026  -4.374  1.00  0.00           O  
HETATM   23  C18 UNL     1      -0.731  -2.969   0.235  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.671  -3.926  -0.458  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.556  -1.476   0.948  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.765  -0.064   0.442  1.00  0.00           C  
HETATM   27  N4  UNL     1       1.825   0.825   1.089  1.00  0.00           N  
HETATM   28  C22 UNL     1       2.401   1.921   1.340  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.577   3.097   1.728  1.00  0.00           C  
HETATM   30  C24 UNL     1       3.818   1.743   1.169  1.00  0.00           C  
HETATM   31  C25 UNL     1       4.858   2.777   1.350  1.00  0.00           C  
HETATM   32  C26 UNL     1       4.078   0.456   0.795  1.00  0.00           C  
HETATM   33  C27 UNL     1       5.445  -0.113   0.764  1.00  0.00           C  
HETATM   34  C28 UNL     1       5.712  -1.265   1.659  1.00  0.00           C  
HETATM   35  C29 UNL     1       7.171  -1.668   1.511  1.00  0.00           C  
HETATM   36  O3  UNL     1       7.600  -2.602   2.215  1.00  0.00           O  
HETATM   37  O4  UNL     1       7.992  -1.026   0.629  1.00  0.00           O  
HETATM   38  C30 UNL     1      -4.128  -0.776   0.098  1.00  0.00           C  
HETATM   39  C31 UNL     1      -4.974  -1.954  -0.092  1.00  0.00           C  
HETATM   40  C32 UNL     1      -5.919  -2.178   1.072  1.00  0.00           C  
HETATM   41  C33 UNL     1      -6.737  -3.385   0.810  1.00  0.00           C  
HETATM   42  O5  UNL     1      -6.619  -4.088  -0.243  1.00  0.00           O  
HETATM   43  O6  UNL     1      -7.686  -3.767   1.773  1.00  0.00           O  
HETATM   44  C34 UNL     1      -4.095   0.300  -0.649  1.00  0.00           C  
HETATM   45  C35 UNL     1      -5.165   0.732  -1.640  1.00  0.00           C  
HETATM   46  H1  UNL     1      -2.856   4.200  -2.836  1.00  0.00           H  
HETATM   47  H2  UNL     1      -2.231   5.723  -3.602  1.00  0.00           H  
HETATM   48  H3  UNL     1      -0.602   6.063  -2.015  1.00  0.00           H  
HETATM   49  H4  UNL     1       1.554   5.949   0.905  1.00  0.00           H  
HETATM   50  H5  UNL     1       0.703   6.541  -0.555  1.00  0.00           H  
HETATM   51  H6  UNL     1      -0.127   6.604   1.031  1.00  0.00           H  
HETATM   52  H7  UNL     1      -1.946   3.349   0.857  1.00  0.00           H  
HETATM   53  H8  UNL     1      -2.020   2.161  -1.992  1.00  0.00           H  
HETATM   54  H9  UNL     1      -3.364   2.921  -1.066  1.00  0.00           H  
HETATM   55  H10 UNL     1      -3.640  -0.009   2.026  1.00  0.00           H  
HETATM   56  H11 UNL     1      -2.632  -1.864   2.741  1.00  0.00           H  
HETATM   57  H12 UNL     1      -3.134  -2.632   1.283  1.00  0.00           H  
HETATM   58  H13 UNL     1       0.114  -0.503   2.310  1.00  0.00           H  
HETATM   59  H14 UNL     1       2.407  -3.892  -0.409  1.00  0.00           H  
HETATM   60  H15 UNL     1       0.936  -4.698  -1.091  1.00  0.00           H  
HETATM   61  H16 UNL     1       2.236  -2.014  -1.955  1.00  0.00           H  
HETATM   62  H17 UNL     1       0.697  -2.594  -2.580  1.00  0.00           H  
HETATM   63  H18 UNL     1       3.698  -2.850  -4.587  1.00  0.00           H  
HETATM   64  H19 UNL     1      -2.377  -4.355   0.285  1.00  0.00           H  
HETATM   65  H20 UNL     1      -2.184  -3.432  -1.307  1.00  0.00           H  
HETATM   66  H21 UNL     1      -1.068  -4.748  -0.844  1.00  0.00           H  
HETATM   67  H22 UNL     1       3.017  -1.699   1.921  1.00  0.00           H  
HETATM   68  H23 UNL     1       3.154  -2.092   0.239  1.00  0.00           H  
HETATM   69  H24 UNL     1       2.593  -0.096  -0.663  1.00  0.00           H  
HETATM   70  H25 UNL     1       2.182   4.018   1.828  1.00  0.00           H  
HETATM   71  H26 UNL     1       1.188   2.891   2.754  1.00  0.00           H  
HETATM   72  H27 UNL     1       5.231   2.820   2.373  1.00  0.00           H  
HETATM   73  H28 UNL     1       4.388   3.743   1.008  1.00  0.00           H  
HETATM   74  H29 UNL     1       5.717   2.629   0.665  1.00  0.00           H  
HETATM   75  H30 UNL     1       6.189   0.696   1.035  1.00  0.00           H  
HETATM   76  H31 UNL     1       5.743  -0.333  -0.311  1.00  0.00           H  
HETATM   77  H32 UNL     1       5.175  -2.204   1.430  1.00  0.00           H  
HETATM   78  H33 UNL     1       5.603  -0.980   2.722  1.00  0.00           H  
HETATM   79  H34 UNL     1       8.074  -0.026   0.504  1.00  0.00           H  
HETATM   80  H35 UNL     1      -5.625  -1.780  -0.988  1.00  0.00           H  
HETATM   81  H36 UNL     1      -4.375  -2.870  -0.272  1.00  0.00           H  
HETATM   82  H37 UNL     1      -6.573  -1.287   1.222  1.00  0.00           H  
HETATM   83  H38 UNL     1      -5.361  -2.321   1.996  1.00  0.00           H  
HETATM   84  H39 UNL     1      -8.168  -3.046   2.290  1.00  0.00           H  
HETATM   85  H40 UNL     1      -6.069   1.084  -1.115  1.00  0.00           H  
HETATM   86  H41 UNL     1      -4.760   1.547  -2.226  1.00  0.00           H  
HETATM   87  H42 UNL     1      -5.447  -0.165  -2.229  1.00  0.00           H  
CONECT    1    2    2   46   47
CONECT    2    3   48
CONECT    3    4    4    8
CONECT    4    5    6
CONECT    5   49   50   51
CONECT    6    7    7   29
CONECT    7    8
CONECT    8    9   52
CONECT    9   10   53   54
CONECT   10   11   11   44
CONECT   11   12
CONECT   12   13   38   55
CONECT   13   14   56   57
CONECT   14   15   23   23
CONECT   15   16   58
CONECT   16   17   17   25
CONECT   17   18   23
CONECT   18   19   59   60
CONECT   19   20   61   62
CONECT   20   21   21   22
CONECT   22   63
CONECT   23   24
CONECT   24   64   65   66
CONECT   25   26   67   68
CONECT   26   27   32   69
CONECT   27   28   28
CONECT   28   29   30
CONECT   29   70   71
CONECT   30   31   32   32
CONECT   31   72   73   74
CONECT   32   33
CONECT   33   34   75   76
CONECT   34   35   77   78
CONECT   35   36   36   37
CONECT   37   79
CONECT   38   39   44   44
CONECT   39   40   80   81
CONECT   40   41   82   83
CONECT   41   42   42   43
CONECT   43   84
CONECT   44   45
CONECT   45   85   86   87
END

HMDB0002160
     RDKit          3D
Harderoporphyrinogen
 87 91  0  0  0  0  0  0  0  0999 V2000
   -2.1396    4.9888   -2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    5.1432   -1.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    4.3209   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    4.6103    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    5.9893    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059    3.3461    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    2.3999    0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    3.0788   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    2.3086   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    1.0189   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    0.3737    0.5270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -0.5465    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -1.7662    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -1.9829    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   -1.3331    1.5662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -1.8700    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -2.8870    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -3.7463   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -2.9427   -2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -3.6794   -3.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -4.8380   -3.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -3.0264   -4.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -2.9693    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -3.9258   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -1.4760    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -0.0644    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    0.8254    1.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    1.9213    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    3.0973    1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    1.7426    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    2.7769    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    0.4561    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445   -0.1129    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -1.2645    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705   -1.6684    1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999   -2.6020    2.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924   -1.0264    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -0.7760    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9744   -1.9542   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -2.1776    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370   -3.3851    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6195   -4.0884   -0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6856   -3.7670    1.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    0.2996   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    0.7320   -1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    4.1998   -2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    5.7229   -3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    6.0628   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    5.9493    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    6.5406   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266    6.6039    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    3.3492    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204    2.1607   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    2.9205   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -0.0094    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -1.8645    2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338   -2.6322    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -0.5026    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -3.8920   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -4.6976   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -2.0140   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   -2.5943   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -2.8501   -4.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -4.3547    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -3.4323   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -4.7484   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -1.6992    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -2.0924    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -0.0959   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    4.0177    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    2.8905    2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2305    2.8203    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    3.7430    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175    2.6292    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    0.6961    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426   -0.3330   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753   -2.2044    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027   -0.9798    2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0742   -0.0255    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6246   -1.7797   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745   -2.8700   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5727   -1.2868    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -2.3207    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1683   -3.0465    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690    1.0842   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    1.5470   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467   -0.1648   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  1  0
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 28 30  1  0
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 32 33  1  0
 33 34  1  0
 34 35  1  0
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 35 37  1  0
 12 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 38 44  2  0
 44 45  1  0
  8  3  1  0
 44 10  1  0
 29  6  1  0
 23 14  2  0
 32 26  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  5 49  1  0
  5 50  1  0
  5 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 12 55  1  0
 13 56  1  0
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 15 58  1  0
 18 59  1  0
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 29 70  1  0
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 31 72  1  0
 31 73  1  0
 31 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 37 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 40 83  1  0
 43 84  1  0
 45 85  1  0
 45 86  1  0
 45 87  1  0
M  END

View in JSmol View Stereo Labels

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 Molecular Weight

614.7312

Monoisotopic Molecular Weight

614.310435096

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

42607-18-1

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

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

Ontology

Not Available

Endogenous (HMDB: HMDB0002160)

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	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.031 g/L	ALOGPS
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	243.031	31661259
DarkChem	[M-H]-	234.129	31661259
DeepCCS	[M+H]+	245.904	30932474
DeepCCS	[M-H]-	243.971	30932474
DeepCCS	[M-2H]-	277.212	30932474
DeepCCS	[M+Na]+	251.817	30932474
AllCCS	[M+H]+	243.8	32859911
AllCCS	[M+H-H2O]+	242.8	32859911
AllCCS	[M+NH4]+	244.8	32859911
AllCCS	[M+Na]+	245.1	32859911
AllCCS	[M-H]-	242.5	32859911
AllCCS	[M+Na-2H]-	245.7	32859911
AllCCS	[M+HCOO]-	249.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Harderoporphyrinogen	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	6762.7	Standard polar	33892256
Harderoporphyrinogen	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	3484.4	Standard non polar	33892256
Harderoporphyrinogen	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	5351.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Harderoporphyrinogen,1TMS,isomer #1	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4N=C(C2)C(C)=C4CCC(=O)O)[NH]3)C(CCC(=O)O)=C1C	5376.7	Semi standard non polar	33892256
Harderoporphyrinogen,1TMS,isomer #2	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O)=C(CC4N=C(C2)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]3)C(CCC(=O)O)=C1C	5389.2	Semi standard non polar	33892256
Harderoporphyrinogen,1TMS,isomer #3	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O)=C(CC4N=C(C2)C(C)=C4CCC(=O)O)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C1C	5389.2	Semi standard non polar	33892256
Harderoporphyrinogen,1TMS,isomer #4	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O)=C(CC4N=C(C2)C(C)=C4CCC(=O)O)N3[Si](C)(C)C)C(CCC(=O)O)=C1C	5429.5	Semi standard non polar	33892256
Harderoporphyrinogen,2TMS,isomer #1	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4N=C(C2)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]3)C(CCC(=O)O)=C1C	5321.4	Semi standard non polar	33892256
Harderoporphyrinogen,2TMS,isomer #2	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4N=C(C2)C(C)=C4CCC(=O)O)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C1C	5322.9	Semi standard non polar	33892256
Harderoporphyrinogen,2TMS,isomer #3	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4N=C(C2)C(C)=C4CCC(=O)O)N3[Si](C)(C)C)C(CCC(=O)O)=C1C	5354.4	Semi standard non polar	33892256
Harderoporphyrinogen,2TMS,isomer #4	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O)=C(CC4N=C(C2)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C1C	5328.6	Semi standard non polar	33892256
Harderoporphyrinogen,2TMS,isomer #5	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O)=C(CC4N=C(C2)C(C)=C4CCC(=O)O[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O)=C1C	5367.2	Semi standard non polar	33892256
Harderoporphyrinogen,2TMS,isomer #6	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O)=C(CC4N=C(C2)C(C)=C4CCC(=O)O)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C1C	5367.2	Semi standard non polar	33892256
Harderoporphyrinogen,3TMS,isomer #1	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4N=C(C2)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]3)C(CCC(=O)O[Si](C)(C)C)=C1C	5259.6	Semi standard non polar	33892256
Harderoporphyrinogen,3TMS,isomer #2	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4N=C(C2)C(C)=C4CCC(=O)O[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O)=C1C	5315.3	Semi standard non polar	33892256
Harderoporphyrinogen,3TMS,isomer #3	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4N=C(C2)C(C)=C4CCC(=O)O)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C1C	5315.4	Semi standard non polar	33892256
Harderoporphyrinogen,3TMS,isomer #4	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O)=C(CC4N=C(C2)C(C)=C4CCC(=O)O[Si](C)(C)C)N3[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C1C	5325.5	Semi standard non polar	33892256
Harderoporphyrinogen,1TBDMS,isomer #1	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC4N=C(C2)C(C)=C4CCC(=O)O)[NH]3)C(CCC(=O)O)=C1C	5545.4	Semi standard non polar	33892256
Harderoporphyrinogen,1TBDMS,isomer #2	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O)=C(CC4N=C(C2)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]3)C(CCC(=O)O)=C1C	5556.9	Semi standard non polar	33892256
Harderoporphyrinogen,1TBDMS,isomer #3	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O)=C(CC4N=C(C2)C(C)=C4CCC(=O)O)[NH]3)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C1C	5557.6	Semi standard non polar	33892256
Harderoporphyrinogen,1TBDMS,isomer #4	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O)=C(CC4N=C(C2)C(C)=C4CCC(=O)O)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)O)=C1C	5579.8	Semi standard non polar	33892256
Harderoporphyrinogen,2TBDMS,isomer #1	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC4N=C(C2)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]3)C(CCC(=O)O)=C1C	5627.6	Semi standard non polar	33892256
Harderoporphyrinogen,2TBDMS,isomer #2	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC4N=C(C2)C(C)=C4CCC(=O)O)[NH]3)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C1C	5628.8	Semi standard non polar	33892256
Harderoporphyrinogen,2TBDMS,isomer #3	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC4N=C(C2)C(C)=C4CCC(=O)O)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)O)=C1C	5651.6	Semi standard non polar	33892256
Harderoporphyrinogen,2TBDMS,isomer #4	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O)=C(CC4N=C(C2)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]3)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C1C	5635.3	Semi standard non polar	33892256
Harderoporphyrinogen,2TBDMS,isomer #5	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O)=C(CC4N=C(C2)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)O)=C1C	5662.8	Semi standard non polar	33892256
Harderoporphyrinogen,2TBDMS,isomer #6	C=CC1=C(C)C2=NC1CC1=NC(CC3=C(C)C(CCC(=O)O)=C(CC4N=C(C2)C(C)=C4CCC(=O)O)N3[Si](C)(C)C(C)(C)C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C1C	5662.9	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 - Harderoporphyrinogen GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fr7-0000090000-7175465d00a5d11ee2f9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (1 TMS) - 70eV, Positive	splash10-00fr-4000039000-51b89f2c65564cb3166f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrinogen GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-16	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 - Harderoporphyrinogen 10V, Positive-QTOF	splash10-002b-0000090000-d4c34ec2e63e4773d7ad	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrinogen 20V, Positive-QTOF	splash10-102j-0000090000-4fe6f70cf5b729b4a983	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrinogen 40V, Positive-QTOF	splash10-0a4i-1000290000-c41c1754276c42a119e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrinogen 10V, Negative-QTOF	splash10-03dj-0000096000-b9a7002e7a2e692ad535	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrinogen 20V, Negative-QTOF	splash10-0f6t-0000091000-48ee75d3498dc7ef0a4f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrinogen 40V, Negative-QTOF	splash10-0a4i-7000090000-cc2ab7424fb920844baf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrinogen 10V, Positive-QTOF	splash10-00mk-0000092000-c93e6744b968a94db2db	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrinogen 20V, Positive-QTOF	splash10-0gdj-0000091000-7b6dde363c39f0dcf9de	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrinogen 40V, Positive-QTOF	splash10-0fb9-1000090000-c1233c32b2a363380c4c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrinogen 10V, Negative-QTOF	splash10-03dj-0000097000-91ae600550f5eac7bae6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrinogen 20V, Negative-QTOF	splash10-0j6r-0000092000-51449567f7263905555e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrinogen 40V, Negative-QTOF	splash10-00di-0000190000-96bbc7774c72792a703b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

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

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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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. [PubMed:6886003 ]

Showing metabocard for Harderoporphyrinogen (HMDB0002160)

MOL for HMDB0002160 (Harderoporphyrinogen)

3D MOL for HMDB0002160 (Harderoporphyrinogen)

3D SDF for HMDB0002160 (Harderoporphyrinogen)

3D-SDF for HMDB0002160 (Harderoporphyrinogen)

PDB for HMDB0002160 (Harderoporphyrinogen)

3D PDB for HMDB0002160 (Harderoporphyrinogen)

SMILES for HMDB0002160 (Harderoporphyrinogen)

INCHI for HMDB0002160 (Harderoporphyrinogen)

Structure for HMDB0002160 (Harderoporphyrinogen)

3D Structure for HMDB0002160 (Harderoporphyrinogen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra