MiMeDB: Showing metabocard for Coproporphyrinogen I (MMDBc0029684)

Microbial

Plant

Animal

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:37:29 UTC

Update Date

2024-04-30 19:40:38 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
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 18 63  1  0
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 21 65  1  0
 23 66  1  0
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 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

Value	Source
3,8,13,18-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionic acid	ChEBI
COPROPORPHYRIN I	ChEBI
3,8,13,18-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionate	Generator
3,8,13,18-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoate	HMDB
3,8,13,18-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoic acid	HMDB

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

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
Tetracarboxylic acid or derivatives
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Azacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

coproporphyrinogen (CHEBI:28607 )

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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w2c-2000019000-995b0bc8ddfaee513a88	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_11) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_12) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_13) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_14) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0000029000-7cfed66d72503c62d69f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-07c7-0000098000-c52b6ccc51ad35ceecd9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0102190000-338272475aad39d99e29	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000009000-68fb68abaac4161fb473	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1000029000-03bf0dcb10bc9f0283a9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000043000-4a0f162250fd839a83b3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-0000019000-f37f5def1cb50e14f5c7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-0000093000-02c4d6e78ef91a026bec	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0000090000-bd7e7d6234dfdc87ca55	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004m-0000059000-ce3dd968a59ae7875bd0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003s-0000092000-b1d9c9c917a6c696b836	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-0000091000-3433d9b47b2d17d482ef	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	146.0
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	65.5
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	841.7
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	641.9
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	702.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	174.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2892.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	94.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	313.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	534.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	111.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	157.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	233.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	11.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	193.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	247.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	491.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2193.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1519.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Coproporphyrinogen I_TMS_1	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	standard non polar	2025-10-23	1348.98
Gas Chromatography	Coproporphyrinogen I_TMS_2	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(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	1781.32
Gas Chromatography	Coproporphyrinogen I_TMS_3	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	standard non polar	2025-10-23	3689.78
Gas Chromatography	Coproporphyrinogen I_TMS_4	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	standard non polar	2025-10-23	2265.05
Gas Chromatography	Coproporphyrinogen I_TMS_5	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	1665.75
Gas Chromatography	Coproporphyrinogen I_TMS_6	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(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	3642.93
Gas Chromatography	Coproporphyrinogen I_TMS_7	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	2458.73
Gas Chromatography	Coproporphyrinogen I_TMS_8	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	2464.32
Gas Chromatography	Coproporphyrinogen I_TMS_9	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(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	standard non polar	2025-10-23	1171.27
Gas Chromatography	Coproporphyrinogen I_TMS_10	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(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	standard non polar	2025-10-23	1728.8
Gas Chromatography	Coproporphyrinogen I_TMS_11	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	standard non polar	2025-10-23	2572.21
Gas Chromatography	Coproporphyrinogen I_TMS_12	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	1212.36
Gas Chromatography	Coproporphyrinogen I_TMS_13	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	1741.2
Gas Chromatography	Coproporphyrinogen I_TMS_14	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	1489.93
Gas Chromatography	Coproporphyrinogen I_TMS_15	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	1988.95
Gas Chromatography	Coproporphyrinogen I_TMS_16	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	832.59
Gas Chromatography	Coproporphyrinogen I_TMS_17	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	1722.86
Gas Chromatography	Coproporphyrinogen I_TMS_18	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	standard non polar	2025-10-23	2331.02
Gas Chromatography	Coproporphyrinogen I_TMS_19	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	standard non polar	2025-10-23	1996.49
Gas Chromatography	Coproporphyrinogen I_TMS_20	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	standard non polar	2025-10-23	2411.96
Gas Chromatography	Coproporphyrinogen I_TMS_21	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	standard non polar	2025-10-23	2665.26
Gas Chromatography	Coproporphyrinogen I_TMS_22	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(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	standard non polar	2025-10-23	1665.61
Gas Chromatography	Coproporphyrinogen I_TMS_23	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	standard non polar	2025-10-23	2109.73
Gas Chromatography	Coproporphyrinogen I_TMS_24	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(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	standard non polar	2025-10-23	3135.54
Gas Chromatography	Coproporphyrinogen I_TMS_1	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	standard polar	2025-10-23	3280.33
Gas Chromatography	Coproporphyrinogen I_TMS_2	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(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	2026.92
Gas Chromatography	Coproporphyrinogen I_TMS_3	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	standard polar	2025-10-23	3145.51
Gas Chromatography	Coproporphyrinogen I_TMS_4	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	standard polar	2025-10-23	3327.67
Gas Chromatography	Coproporphyrinogen I_TMS_5	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	3006.12
Gas Chromatography	Coproporphyrinogen I_TMS_6	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(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	603.946
Gas Chromatography	Coproporphyrinogen I_TMS_7	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	2919.5
Gas Chromatography	Coproporphyrinogen I_TMS_8	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	3229.36
Gas Chromatography	Coproporphyrinogen I_TMS_9	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(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	standard polar	2025-10-23	1212.36
Gas Chromatography	Coproporphyrinogen I_TMS_10	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(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	standard polar	2025-10-23	2076.26
Gas Chromatography	Coproporphyrinogen I_TMS_11	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)[NH]3	standard polar	2025-10-23	3252.01
Gas Chromatography	Coproporphyrinogen I_TMS_12	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	615.973
Gas Chromatography	Coproporphyrinogen I_TMS_13	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	3033.23
Gas Chromatography	Coproporphyrinogen I_TMS_14	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	2094.27
Gas Chromatography	Coproporphyrinogen I_TMS_15	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	3234.69
Gas Chromatography	Coproporphyrinogen I_TMS_16	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	755.067
Gas Chromatography	Coproporphyrinogen I_TMS_17	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	2048.41
Gas Chromatography	Coproporphyrinogen I_TMS_18	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	standard polar	2025-10-23	2872.22
Gas Chromatography	Coproporphyrinogen I_TMS_19	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	standard polar	2025-10-23	3142.29
Gas Chromatography	Coproporphyrinogen I_TMS_20	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	standard polar	2025-10-23	1688.33
Gas Chromatography	Coproporphyrinogen I_TMS_21	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	standard polar	2025-10-23	2116.94
Gas Chromatography	Coproporphyrinogen I_TMS_22	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(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	standard polar	2025-10-23	1517.27
Gas Chromatography	Coproporphyrinogen I_TMS_23	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	standard polar	2025-10-23	3811.6
Gas Chromatography	Coproporphyrinogen I_TMS_24	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(=C1CCC(=O)O)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	standard polar	2025-10-23	2692.25

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
MMDBr0018570	Uroporphyrinogen I	Coproporphyrinogen I	Uroporphyrinogen decarboxylase	Carboxylation	PathBank	31602464
MMDBr0019742	Uroporphyrinogen I	Coproporphyrinogen I	Unknown Protein		PathBank	31602464

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	1	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/Eubacteria	Proteobacteria	168	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/Eubacteria	Actinobacteria	60	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	88	Human feces; Human ; Human subgingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	13	Human feces; Human ; Human supragingival plaque; Human subgingival plaque; Human saliva	Metabolic reconstruction
Archaea	Euryarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0002158

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Coproporphyrinogen I

METLIN ID

6516

PubChem Compound

440776

PDB ID

Not Available

ChEBI ID

28607

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 ]
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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 ]
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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 ]
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Showing metabocard for Coproporphyrinogen I (MMDBc0029684)

MOL for #<Metabolite:0x00007f2e173704c8>

3D MOL for #<Metabolite:0x00007f2e173704c8>

3D SDF for #<Metabolite:0x00007f2e173704c8>

3D-SDF for #<Metabolite:0x00007f2e173704c8>

PDB for #<Metabolite:0x00007f2e173704c8>

3D PDB for #<Metabolite:0x00007f2e173704c8>

SMILES for #<Metabolite:0x00007f2e173704c8>

INCHI for #<Metabolite:0x00007f2e173704c8>

Structure for #<Metabolite:0x00007f2e173704c8>

3D Structure for #<Metabolite:0x00007f2e173704c8>