MiMeDB: Showing metabocard for Coproporphyrinogen I (MMDBc0029684)

Plant

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:37:29 UTC

Update Date

2022-08-31 17:12:01 UTC

Metabolite ID

MMDBc0029684

Metabolite Identification

Common Name

Coproporphyrinogen I

Description

Coproporphyrinogen is formed by Uroporphyrinogen decarboxylase from Uroporphyrinogen by decarboxylation of 4 acetates.

Structure

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


  Mrv0541 02231219232D          

 48 52  0  0  0  0            999 V2000
   13.9142   -9.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4985   -8.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8859   -7.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6984   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2181   -8.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0401   -8.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3235   -7.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5598   -8.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8356   -7.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0987   -7.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9852   -8.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1727   -8.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7854   -7.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3806   -7.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7570   -9.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9728   -7.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2577   -6.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8908   -5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7679   -5.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9932   -4.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4010   -4.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1727   -9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9852  -10.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7854  -10.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9728  -10.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531  -10.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6312  -10.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477  -11.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1115   -9.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8356  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0987  -10.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3806  -11.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2577  -12.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5442  -10.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765  -10.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2906  -11.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8859  -10.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4985   -9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4323  -12.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7899  -12.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9221  -13.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6969  -13.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2796  -13.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6984  -10.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765   -8.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5442   -7.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2906   -7.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4323   -6.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 14 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
 15 22  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 24 32  1  0  0  0  0
 36 34  2  0  0  0  0
 35 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 44 37  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 41  1  0  0  0  0
 30 34  1  0  0  0  0
 36 37  1  0  0  0  0
  1 38  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 47  1  0  0  0  0
  2 45  1  0  0  0  0
  3 47  1  0  0  0  0
  9 46  1  0  0  0  0
 23 31  1  0  0  0  0
M  END

HMDB0002158
     RDKit          3D
Coproporphyrinogen I
 92 96  0  0  0  0  0  0  0  0999 V2000
    3.1305   -4.0339    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -2.7487    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -2.4377    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140   -1.1725    2.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -0.6797    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824   -1.6444    0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160   -1.5593    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -1.3963   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -1.3124   -1.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353   -1.3898   -1.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796   -1.1502   -3.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144    0.7316    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    1.8046    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.1041    1.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    3.0636    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    3.4042   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    4.4790   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    5.8162   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    6.3402    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495    6.9823    0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    6.1618    1.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    2.6050    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738    2.6287   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    3.6483    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    2.6259    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    1.4953    1.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528    0.8520    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    1.5790   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579    1.2954   -1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7404    1.5846   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7059    1.2895   -2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3143    0.8667   -3.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0520    1.4778   -2.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    2.7100   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    3.8042   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658   -0.4973    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -1.6234    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -1.7789    1.6749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -2.8945    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -3.4593    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -4.7053   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -5.9392    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -6.2650    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -6.8814    1.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -5.9282    2.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878   -2.6530   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -2.9706   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707   -3.4075    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -4.0083   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -4.8559    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -4.1888    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -0.6568    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -0.7544    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991   -2.5653    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066   -0.4510   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -2.2453   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096   -1.8965   -3.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    0.7957    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176    0.9891    2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    1.6457    2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    4.1518   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    4.5496   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    5.8190   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251    6.5342   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    6.2605    2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    2.4704    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.9324   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    3.6671   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    4.4194   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    4.2645    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    1.1651    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595    0.2037   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    1.8173   -2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9522    0.9269   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8862    2.6349   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4424    2.2500   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    4.6452   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    3.4421   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688    4.1943   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930   -0.7728   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245   -0.3730    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -1.1487    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -4.6024   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137   -4.8542   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -5.7992    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -6.8307   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069   -6.2243    2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649   -4.0233   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643   -2.2932   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638   -2.9396   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -3.8090    2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -4.3078    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 28 34  1  0
 34 35  1  0
 27 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 40 46  1  0
 46 47  1  0
 39 48  1  0
  6  2  1  0
 22 13  2  0
 34 25  2  0
 46 37  2  0
 48  3  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 14 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 36 81  1  0
 38 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 45 87  1  0
 47 88  1  0
 47 89  1  0
 47 90  1  0
 48 91  1  0
 48 92  1  0
M  END


  Mrv0541 02231219232D          

 48 52  0  0  0  0            999 V2000
   13.9142   -9.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4985   -8.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8859   -7.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6984   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2181   -8.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0401   -8.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3235   -7.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5598   -8.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8356   -7.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0987   -7.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9852   -8.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1727   -8.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7854   -7.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3806   -7.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7570   -9.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9728   -7.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2577   -6.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8908   -5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7679   -5.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9932   -4.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4010   -4.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1727   -9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9852  -10.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7854  -10.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9728  -10.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531  -10.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6312  -10.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477  -11.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1115   -9.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8356  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0987  -10.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3806  -11.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2577  -12.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5442  -10.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765  -10.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2906  -11.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8859  -10.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4985   -9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4323  -12.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7899  -12.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9221  -13.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6969  -13.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2796  -13.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6984  -10.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765   -8.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5442   -7.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2906   -7.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4323   -6.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 14 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
 15 22  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 24 32  1  0  0  0  0
 36 34  2  0  0  0  0
 35 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 44 37  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 41  1  0  0  0  0
 30 34  1  0  0  0  0
 36 37  1  0  0  0  0
  1 38  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 47  1  0  0  0  0
  2 45  1  0  0  0  0
  3 47  1  0  0  0  0
  9 46  1  0  0  0  0
 23 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029684

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C2CC3=C(CCC(O)=O)C(C)=C(CC4=C(CCC(O)=O)C(C)=C(CC5=C(CCC(O)=O)C(C)=C(CC(N2)=C1CCC(O)=O)N5)N4)N3

> <INCHI_IDENTIFIER>
InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)

> <INCHI_KEY>
WIUGGJKHYQIGNH-UHFFFAOYSA-N

> <FORMULA>
C36H44N4O8

> <MOLECULAR_WEIGHT>
660.7566

> <EXACT_MASS>
660.315914404

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
71.34460230867256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
4.891239218666666

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.27210608452491

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.845633608717185

> <JCHEM_POLAR_SURFACE_AREA>
212.35999999999996

> <JCHEM_REFRACTIVITY>
181.86080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coproporphyrinogen I

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002158
     RDKit          3D
Coproporphyrinogen I
 92 96  0  0  0  0  0  0  0  0999 V2000
    3.1305   -4.0339    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -2.7487    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -2.4377    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140   -1.1725    2.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -0.6797    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824   -1.6444    0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160   -1.5593    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -1.3963   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -1.3124   -1.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353   -1.3898   -1.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796   -1.1502   -3.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144    0.7316    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    1.8046    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.1041    1.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    3.0636    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    3.4042   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    4.4790   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    5.8162   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    6.3402    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495    6.9823    0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    6.1618    1.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    2.6050    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738    2.6287   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    3.6483    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    2.6259    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    1.4953    1.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528    0.8520    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    1.5790   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579    1.2954   -1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7404    1.5846   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7059    1.2895   -2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3143    0.8667   -3.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0520    1.4778   -2.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    2.7100   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    3.8042   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658   -0.4973    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -1.6234    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -1.7789    1.6749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -2.8945    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -3.4593    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -4.7053   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -5.9392    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -6.2650    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -6.8814    1.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -5.9282    2.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878   -2.6530   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -2.9706   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707   -3.4075    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -4.0083   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -4.8559    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -4.1888    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -0.6568    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -0.7544    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991   -2.5653    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066   -0.4510   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -2.2453   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096   -1.8965   -3.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    0.7957    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176    0.9891    2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    1.6457    2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    4.1518   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    4.5496   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    5.8190   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251    6.5342   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    6.2605    2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    2.4704    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.9324   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    3.6671   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    4.4194   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    4.2645    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    1.1651    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595    0.2037   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    1.8173   -2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9522    0.9269   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8862    2.6349   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4424    2.2500   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    4.6452   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    3.4421   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688    4.1943   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930   -0.7728   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245   -0.3730    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -1.1487    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -4.6024   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137   -4.8542   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -5.7992    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -6.8307   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069   -6.2243    2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649   -4.0233   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643   -2.2932   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638   -2.9396   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -3.8090    2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -4.3078    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 28 34  1  0
 34 35  1  0
 27 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 40 46  1  0
 46 47  1  0
 39 48  1  0
  6  2  1  0
 22 13  2  0
 34 25  2  0
 46 37  2  0
 48  3  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 14 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 36 81  1  0
 38 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 45 87  1  0
 47 88  1  0
 47 89  1  0
 47 90  1  0
 48 91  1  0
 48 92  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      25.973 -17.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.197 -15.957   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.920 -14.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.437 -14.299   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.407 -15.499   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.942 -15.252   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      30.471 -13.805   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      30.912 -16.451   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      22.093 -13.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.718 -14.176   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      20.506 -15.693   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      18.989 -15.904   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.266 -14.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.377 -13.453   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.213 -17.280   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.749 -14.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.148 -11.936   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.329 -10.983   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.100  -9.467   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.654  -8.903   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      21.282  -8.479   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.989 -18.603   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      20.506 -18.867   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      18.266 -19.996   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.749 -20.260   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.779 -19.061   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.245 -19.308   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.716 -20.754   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.275 -18.109   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      22.093 -21.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.718 -20.384   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.377 -21.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.148 -22.624   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.416 -20.384   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      23.663 -18.867   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      24.809 -21.107   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.920 -19.996   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.197 -18.603   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.074 -22.624   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.874 -23.594   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.121 -25.128   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      25.568 -25.657   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      22.922 -26.098   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      27.437 -20.260   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      23.663 -15.693   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      23.416 -14.176   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      24.809 -13.453   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.074 -11.936   0.000  0.00  0.00           C+0
CONECT    1    2   38                                                       
CONECT    2    1    3   45                                                  
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9   10   46                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14   16                                                  
CONECT   14   10   13   17                                                  
CONECT   15   12   22                                                       
CONECT   16   13                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   23   24   15                                                  
CONECT   23   22   31                                                       
CONECT   24   22   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   31   34                                                       
CONECT   31   30   32   23                                                  
CONECT   32   31   33   24                                                  
CONECT   33   32                                                            
CONECT   34   36   35   30                                                  
CONECT   35   34   38                                                       
CONECT   36   34   39   37                                                  
CONECT   37   38   44   36                                                  
CONECT   38   35   37    1                                                  
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   37                                                            
CONECT   45   46    2                                                       
CONECT   46   45   47    9                                                  
CONECT   47   46   48    3                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0002158
HETATM    1  C1  UNL     1       3.131  -4.034   0.227  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.752  -2.749   0.938  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.614  -2.438   1.662  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.714  -1.172   2.124  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.894  -0.680   1.692  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.582  -1.644   0.943  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.916  -1.559   0.292  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.786  -1.396  -1.221  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.110  -1.312  -1.861  1.00  0.00           C  
HETATM   10  O1  UNL     1       7.135  -1.390  -1.146  1.00  0.00           O  
HETATM   11  O2  UNL     1       6.280  -1.150  -3.231  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.414   0.732   1.887  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.499   1.805   1.297  1.00  0.00           C  
HETATM   14  N2  UNL     1       1.249   2.104   1.660  1.00  0.00           N  
HETATM   15  C11 UNL     1       0.783   3.064   0.851  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.773   3.404  -0.064  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.765   4.479  -1.131  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.147   5.816  -0.574  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.302   6.340   0.500  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.250   6.982   0.199  1.00  0.00           O  
HETATM   21  O4  UNL     1       1.608   6.162   1.834  1.00  0.00           O  
HETATM   22  C16 UNL     1       2.859   2.605   0.217  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.174   2.629  -0.537  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.629   3.648   0.821  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.706   2.626   0.502  1.00  0.00           C  
HETATM   26  N3  UNL     1      -1.977   1.495   1.184  1.00  0.00           N  
HETATM   27  C20 UNL     1      -2.953   0.852   0.509  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.317   1.579  -0.609  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.358   1.295  -1.665  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.740   1.585  -1.189  1.00  0.00           C  
HETATM   31  C24 UNL     1      -6.706   1.290  -2.257  1.00  0.00           C  
HETATM   32  O5  UNL     1      -6.314   0.867  -3.364  1.00  0.00           O  
HETATM   33  O6  UNL     1      -8.052   1.478  -2.044  1.00  0.00           O  
HETATM   34  C25 UNL     1      -2.535   2.710  -0.630  1.00  0.00           C  
HETATM   35  C26 UNL     1      -2.593   3.804  -1.663  1.00  0.00           C  
HETATM   36  C27 UNL     1      -3.566  -0.497   0.755  1.00  0.00           C  
HETATM   37  C28 UNL     1      -2.591  -1.623   0.834  1.00  0.00           C  
HETATM   38  N4  UNL     1      -1.529  -1.779   1.675  1.00  0.00           N  
HETATM   39  C29 UNL     1      -0.848  -2.895   1.278  1.00  0.00           C  
HETATM   40  C30 UNL     1      -1.486  -3.459   0.191  1.00  0.00           C  
HETATM   41  C31 UNL     1      -1.225  -4.705  -0.597  1.00  0.00           C  
HETATM   42  C32 UNL     1      -1.781  -5.939   0.033  1.00  0.00           C  
HETATM   43  C33 UNL     1      -1.288  -6.265   1.375  1.00  0.00           C  
HETATM   44  O7  UNL     1      -0.201  -6.881   1.493  1.00  0.00           O  
HETATM   45  O8  UNL     1      -1.961  -5.928   2.547  1.00  0.00           O  
HETATM   46  C34 UNL     1      -2.588  -2.653  -0.091  1.00  0.00           C  
HETATM   47  C35 UNL     1      -3.521  -2.971  -1.233  1.00  0.00           C  
HETATM   48  C36 UNL     1       0.471  -3.407   1.759  1.00  0.00           C  
HETATM   49  H1  UNL     1       2.848  -4.008  -0.827  1.00  0.00           H  
HETATM   50  H2  UNL     1       2.596  -4.856   0.767  1.00  0.00           H  
HETATM   51  H3  UNL     1       4.207  -4.189   0.414  1.00  0.00           H  
HETATM   52  H4  UNL     1       0.975  -0.657   2.775  1.00  0.00           H  
HETATM   53  H5  UNL     1       5.507  -0.754   0.717  1.00  0.00           H  
HETATM   54  H6  UNL     1       5.399  -2.565   0.460  1.00  0.00           H  
HETATM   55  H7  UNL     1       4.207  -0.451  -1.432  1.00  0.00           H  
HETATM   56  H8  UNL     1       4.251  -2.245  -1.664  1.00  0.00           H  
HETATM   57  H9  UNL     1       6.810  -1.896  -3.697  1.00  0.00           H  
HETATM   58  H10 UNL     1       4.417   0.796   1.331  1.00  0.00           H  
HETATM   59  H11 UNL     1       3.718   0.989   2.877  1.00  0.00           H  
HETATM   60  H12 UNL     1       0.694   1.646   2.532  1.00  0.00           H  
HETATM   61  H13 UNL     1       2.435   4.152  -1.950  1.00  0.00           H  
HETATM   62  H14 UNL     1       0.738   4.550  -1.493  1.00  0.00           H  
HETATM   63  H15 UNL     1       3.204   5.819  -0.200  1.00  0.00           H  
HETATM   64  H16 UNL     1       2.125   6.534  -1.428  1.00  0.00           H  
HETATM   65  H17 UNL     1       0.880   6.260   2.521  1.00  0.00           H  
HETATM   66  H18 UNL     1       5.025   2.470   0.182  1.00  0.00           H  
HETATM   67  H19 UNL     1       4.170   1.932  -1.375  1.00  0.00           H  
HETATM   68  H20 UNL     1       4.305   3.667  -0.925  1.00  0.00           H  
HETATM   69  H21 UNL     1      -0.664   4.419  -0.029  1.00  0.00           H  
HETATM   70  H22 UNL     1      -0.805   4.265   1.671  1.00  0.00           H  
HETATM   71  H23 UNL     1      -1.520   1.165   2.141  1.00  0.00           H  
HETATM   72  H24 UNL     1      -4.260   0.204  -1.916  1.00  0.00           H  
HETATM   73  H25 UNL     1      -4.113   1.817  -2.603  1.00  0.00           H  
HETATM   74  H26 UNL     1      -5.952   0.927  -0.322  1.00  0.00           H  
HETATM   75  H27 UNL     1      -5.886   2.635  -0.869  1.00  0.00           H  
HETATM   76  H28 UNL     1      -8.442   2.250  -1.510  1.00  0.00           H  
HETATM   77  H29 UNL     1      -3.193   4.645  -1.238  1.00  0.00           H  
HETATM   78  H30 UNL     1      -2.971   3.442  -2.615  1.00  0.00           H  
HETATM   79  H31 UNL     1      -1.569   4.194  -1.811  1.00  0.00           H  
HETATM   80  H32 UNL     1      -4.293  -0.773  -0.036  1.00  0.00           H  
HETATM   81  H33 UNL     1      -4.224  -0.373   1.616  1.00  0.00           H  
HETATM   82  H34 UNL     1      -1.290  -1.149   2.543  1.00  0.00           H  
HETATM   83  H35 UNL     1      -1.579  -4.602  -1.623  1.00  0.00           H  
HETATM   84  H36 UNL     1      -0.114  -4.854  -0.652  1.00  0.00           H  
HETATM   85  H37 UNL     1      -2.893  -5.799   0.101  1.00  0.00           H  
HETATM   86  H38 UNL     1      -1.666  -6.831  -0.649  1.00  0.00           H  
HETATM   87  H39 UNL     1      -2.907  -6.224   2.740  1.00  0.00           H  
HETATM   88  H40 UNL     1      -3.865  -4.023  -1.177  1.00  0.00           H  
HETATM   89  H41 UNL     1      -4.364  -2.293  -1.293  1.00  0.00           H  
HETATM   90  H42 UNL     1      -2.864  -2.940  -2.144  1.00  0.00           H  
HETATM   91  H43 UNL     1       0.489  -3.809   2.769  1.00  0.00           H  
HETATM   92  H44 UNL     1       0.691  -4.308   1.147  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    3    6
CONECT    3    4   48
CONECT    4    5   52
CONECT    5    6    6   12
CONECT    6    7
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10   10   11
CONECT   11   57
CONECT   12   13   58   59
CONECT   13   14   22   22
CONECT   14   15   60
CONECT   15   16   16   24
CONECT   16   17   22
CONECT   17   18   61   62
CONECT   18   19   63   64
CONECT   19   20   20   21
CONECT   21   65
CONECT   22   23
CONECT   23   66   67   68
CONECT   24   25   69   70
CONECT   25   26   34   34
CONECT   26   27   71
CONECT   27   28   28   36
CONECT   28   29   34
CONECT   29   30   72   73
CONECT   30   31   74   75
CONECT   31   32   32   33
CONECT   33   76
CONECT   34   35
CONECT   35   77   78   79
CONECT   36   37   80   81
CONECT   37   38   46   46
CONECT   38   39   82
CONECT   39   40   40   48
CONECT   40   41   46
CONECT   41   42   83   84
CONECT   42   43   85   86
CONECT   43   44   44   45
CONECT   45   87
CONECT   46   47
CONECT   47   88   89   90
CONECT   48   91   92
END

HMDB0002158
     RDKit          3D
Coproporphyrinogen I
 92 96  0  0  0  0  0  0  0  0999 V2000
    3.1305   -4.0339    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -2.7487    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -2.4377    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140   -1.1725    2.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -0.6797    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824   -1.6444    0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160   -1.5593    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -1.3963   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -1.3124   -1.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353   -1.3898   -1.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796   -1.1502   -3.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144    0.7316    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    1.8046    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.1041    1.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    3.0636    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    3.4042   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    4.4790   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    5.8162   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    6.3402    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495    6.9823    0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    6.1618    1.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    2.6050    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738    2.6287   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    3.6483    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    2.6259    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    1.4953    1.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528    0.8520    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    1.5790   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579    1.2954   -1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7404    1.5846   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7059    1.2895   -2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3143    0.8667   -3.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0520    1.4778   -2.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    2.7100   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    3.8042   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658   -0.4973    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -1.6234    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -1.7789    1.6749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -2.8945    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -3.4593    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -4.7053   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -5.9392    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -6.2650    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -6.8814    1.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -5.9282    2.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878   -2.6530   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -2.9706   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707   -3.4075    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -4.0083   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -4.8559    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -4.1888    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -0.6568    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -0.7544    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991   -2.5653    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066   -0.4510   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -2.2453   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096   -1.8965   -3.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    0.7957    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176    0.9891    2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    1.6457    2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    4.1518   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    4.5496   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    5.8190   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251    6.5342   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    6.2605    2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    2.4704    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.9324   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    3.6671   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    4.4194   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    4.2645    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    1.1651    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595    0.2037   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    1.8173   -2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9522    0.9269   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8862    2.6349   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4424    2.2500   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    4.6452   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    3.4421   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688    4.1943   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930   -0.7728   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245   -0.3730    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -1.1487    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -4.6024   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137   -4.8542   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -5.7992    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -6.8307   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069   -6.2243    2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649   -4.0233   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643   -2.2932   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638   -2.9396   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -3.8090    2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -4.3078    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 28 34  1  0
 34 35  1  0
 27 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 40 46  1  0
 46 47  1  0
 39 48  1  0
  6  2  1  0
 22 13  2  0
 34 25  2  0
 46 37  2  0
 48  3  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 14 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 36 81  1  0
 38 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 45 87  1  0
 47 88  1  0
 47 89  1  0
 47 90  1  0
 48 91  1  0
 48 92  1  0
M  END

Synonyms

Not Available

Molecular Formula

C₃₆H₄₄N₄O₈

Average Mass

660.7566

Monoisotopic Mass

660.315914404

IUPAC Name

3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid

Traditional Name

coproporphyrinogen I

CAS Registry Number

31110-56-2

SMILES

CC1=C2CC3=C(CCC(O)=O)C(C)=C(CC4=C(CCC(O)=O)C(C)=C(CC5=C(CCC(O)=O)C(C)=C(CC(N2)=C1CCC(O)=O)N5)N4)N3

InChI Identifier

InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)

InChI Key

WIUGGJKHYQIGNH-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	1.97	ALOGPS
logP	4.89	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	212.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	181.86 m³·mol⁻¹	ChemAxon
Polarizability	71.34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Feces
Spleen

Tissue Locations

Spleen

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191920	Uroporphyrinogen decarboxylase	Unknown	P06132	Homo_sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Porphyria		Association	Human Blood	HMDB	9861496

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	169	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Actinobacteria	60	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human	Metabolic reconstruction
Bacteria	Firmicutes	88	Human feces; Human	Metabolic reconstruction
Bacteria	Bacteroidetes	13	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	1	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces	Unknown

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified							HMDB
Human	Detected and Quantified	0.5115	0.3875	0.6355	Adult (>18 years old)	Male	Porphyria	HMDB	9861496
Human	Detected and Quantified	0.015	0.01	0.02	Adult (>18 years old)	Not Specified	Normal	HMDB	9861496
Human Spleen	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597

External Links

Not Available

General References

Doss MO: Porphyrinurias and occupational disease. Ann N Y Acad Sci. 1987;514:204-18. doi: 10.1111/j.1749-6632.1987.tb48775.x. [PubMed:3327428 ]
Winkelman JW, Collins GH: Neurotoxicity of tetraphenylporphinesulfonate TPPS4 and its relation to photodynamic therapy. Photochem Photobiol. 1987 Nov;46(5):801-7. doi: 10.1111/j.1751-1097.1987.tb04851.x. [PubMed:3441503 ]
Cornford P: Transformation of porphobilinogen into porphyrins by preparations from human erythrocytes. Biochem J. 1964 Apr;91(1):64-73. doi: 10.1042/bj0910064. [PubMed:5833390 ]
Sakai T, Niinuma Y, Yanagihara S, Ushio K: Liquid-chromatographic separation and determination of coproporphyrins I and III in urine. Clin Chem. 1983 Feb;29(2):350-3. [PubMed:6821943 ]
Beukeveld GJ, In 't Veld G, Havinga R, Groen AK, Wolthers BG, Kuipers F: Relationship between biliary lipid and protoporphyrin secretion; potential role of mdr2 P-glycoprotein in hepatobiliary organic anion transport. J Hepatol. 1996 Mar;24(3):343-52. doi: 10.1016/s0168-8278(96)80015-8. [PubMed:8778203 ]
Mel'nikova YaI, Kravchuk ZI, Preygerzon VA, Martsev SP: Functional activation of antibodies on modification with Pd(II) coproporphyrin I N-Hydroxysuccinimide ester. Biochemistry (Mosc). 1997 Aug;62(8):924-7. [PubMed:9360305 ]
Gorchein A, Guo R, Lim CK, Raimundo A, Pullon HW, Bellingham AJ: Porphyrins in urine, plasma, erythrocytes, bile and faeces in a case of congenital erythropoietic porphyria (Gunther's disease) treated with blood transfusion and iron chelation: lack of benefit from oral charcoal. Biomed Chromatogr. 1998 Nov-Dec;12(6):350-6. doi: 10.1002/(SICI)1099-0801(199811/12)12:6<350::AID-BMC761>3.0.CO;2-B. [PubMed:9861496 ]
Ding Y, Lin B, Huie CW: Binding studies of porphyrins to human serum albumin using affinity capillary electrophoresis. Electrophoresis. 2001 Jul;22(11):2210-6. doi: 10.1002/1522-2683(20017)22:11<2210::AID-ELPS2210>3.0.CO;2-W. [PubMed:11504054 ]
Pannier E, Viot G, Aubry MC, Grange G, Tantau J, Fallet-Bianco C, Muller F, Cabrol D: Congenital erythropoietic porphyria (Gunther's disease): two cases with very early prenatal manifestation and cystic hygroma. Prenat Diagn. 2003 Jan;23(1):25-30. doi: 10.1002/pd.491. [PubMed:12533808 ]
Pinelli A, Mussini C, Bertolini B, Buratti M, Trivulzio S: Increased excretion of urine coproporphyrins during daunorubicin administration in patients affected by acute myelogenous leukemia. Pharmacol Res. 2003 Nov;48(5):515-8. doi: 10.1016/s1043-6618(03)00190-7. [PubMed:12967599 ]

Showing metabocard for Coproporphyrinogen I (MMDBc0029684)

MOL for #<Metabolite:0x00007f1214025f58>

3D MOL for #<Metabolite:0x00007f1214025f58>

3D SDF for #<Metabolite:0x00007f1214025f58>

3D-SDF for #<Metabolite:0x00007f1214025f58>

PDB for #<Metabolite:0x00007f1214025f58>

3D PDB for #<Metabolite:0x00007f1214025f58>

SMILES for #<Metabolite:0x00007f1214025f58>

INCHI for #<Metabolite:0x00007f1214025f58>

Structure for #<Metabolite:0x00007f1214025f58>

3D Structure for #<Metabolite:0x00007f1214025f58>