MiMeDB: Showing metabocard for Coproporphyrinogen III (MMDBc0029602)

Microbial

Plant

Animal

Pharmaceutical

Xenobiotic

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:34:00 UTC

Update Date

2024-10-15 18:02:45 UTC

Metabolite ID

MMDBc0029602

Metabolite Identification

Common Name

Coproporphyrinogen III

Description

In the metabolism of porphyrin, the enzyme uroporphyrinogen III decarboxylase generates coproporphyrinogen III from uroporphyrinogen III, and coproporphyrinogen III oxidase converts it into protoporphyrinogen IX. (Wikipedia )

Structure

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


  Mrv1652303021818582D          

 48 52  0  0  0  0            999 V2000
    2.2341    0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -3.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -4.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -4.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    3.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -2.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    4.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    1.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -3.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241    4.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -3.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -4.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -4.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935    1.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069    1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    0.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390   -1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -1.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -0.7023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  9 11  2  0  0  0  0
 24 29  1  0  0  0  0
 27 29  2  0  0  0  0
 42 38  1  0  0  0  0
  2 40  1  0  0  0  0
 40 39  2  0  0  0  0
 42 40  1  0  0  0  0
 41 39  1  0  0  0  0
 39  7  1  0  0  0  0
 43 41  1  0  0  0  0
 43  1  1  0  0  0  0
 43 42  2  0  0  0  0
 45 44  2  0  0  0  0
 47 45  1  0  0  0  0
 45 22  1  0  0  0  0
 46 44  1  0  0  0  0
 44 24  1  0  0  0  0
 47 18  1  0  0  0  0
 48 46  1  0  0  0  0
 48 47  2  0  0  0  0
  7 48  1  0  0  0  0
M  END

HMDB0001261
     RDKit          3D
Coproporphyrinogen III
 92 96  0  0  0  0  0  0  0  0999 V2000
   -2.4816   -5.0379   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -3.5603    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -2.8156    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -1.5339    1.1342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -1.4432    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -2.6927   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -3.1207   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6931   -3.8684   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154   -4.2587   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983   -4.9143   -0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406   -3.9311   -2.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096   -0.2366    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    1.0172   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.1176   -1.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    2.4190   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    3.1782   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    4.6658   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311    5.1276    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    6.6100    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    7.0791    1.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    7.4383    0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    2.3007    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    2.6795    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    2.9898   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    2.4565   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    1.1748   -1.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    1.1174   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    2.4247   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    2.8625    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    2.8545   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3847    3.2584    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629    3.5238    1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    3.3404   -0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    3.2547   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    4.7646   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -0.0808   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -1.3485    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -1.4792    1.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -2.7719    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -3.4938    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -4.9787   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -2.6052   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -3.0311   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500   -3.6077   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -2.8677    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -1.6866    1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341   -3.5157    1.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -3.3886    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -5.1674   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -5.2660   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031   -5.6397    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.7110    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -3.7541   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509   -2.2464   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283   -4.7643    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063   -3.2377    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0403   -4.0598   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408   -0.4654   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876    0.0299    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.2790   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    5.1056   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    5.0299   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    4.9068    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    4.6740    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    7.3697   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    2.7197    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    1.8523    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097    3.5957    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    4.1036   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    3.0149   -2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.2966   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    3.8504    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    2.1043    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    3.6265   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441    1.8942   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477    2.6901   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    5.0511   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    5.0811    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    5.1861   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    0.2145    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222   -0.2953   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.6658    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -5.1795   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -5.3306   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -5.5086    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -3.7932   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -2.1226   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -3.9474   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -4.6146    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461   -3.3323    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -4.4880    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -3.4725    2.6920 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
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 39 48  1  0
  6  2  1  0
 22 13  2  0
 34 25  2  0
 42 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
 41 85  1  0
 43 86  1  0
 43 87  1  0
 44 88  1  0
 44 89  1  0
 47 90  1  0
 48 91  1  0
 48 92  1  0
M  END


  Mrv1652303021818582D          

 48 52  0  0  0  0            999 V2000
    2.2341    0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1993    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -2.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    4.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    1.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -3.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241    4.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -3.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -4.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -4.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935    1.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069    1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    0.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390   -1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -1.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -0.7023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 35 37  2  0  0  0  0
  9 11  2  0  0  0  0
 24 29  1  0  0  0  0
 27 29  2  0  0  0  0
 42 38  1  0  0  0  0
  2 40  1  0  0  0  0
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 41 39  1  0  0  0  0
 39  7  1  0  0  0  0
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 43  1  1  0  0  0  0
 43 42  2  0  0  0  0
 45 44  2  0  0  0  0
 47 45  1  0  0  0  0
 45 22  1  0  0  0  0
 46 44  1  0  0  0  0
 44 24  1  0  0  0  0
 47 18  1  0  0  0  0
 48 46  1  0  0  0  0
 48 47  2  0  0  0  0
  7 48  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029602

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C2CC3=C(C)C(CCC(O)=O)=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)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)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>
NIUVHXTXUXOFEB-UHFFFAOYSA-N

> <FORMULA>
C36H44N4O8

> <MOLECULAR_WEIGHT>
660.7566

> <EXACT_MASS>
660.315914404

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
72.85338000201646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
4.891239218666666

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.229360781234833

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8015317067975603

> <JCHEM_POLAR_SURFACE_AREA>
212.35999999999996

> <JCHEM_REFRACTIVITY>
181.86080000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001261
     RDKit          3D
Coproporphyrinogen III
 92 96  0  0  0  0  0  0  0  0999 V2000
   -2.4816   -5.0379   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -3.5603    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -2.8156    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -1.5339    1.1342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -1.4432    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -2.6927   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -3.1207   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6931   -3.8684   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154   -4.2587   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983   -4.9143   -0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406   -3.9311   -2.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096   -0.2366    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    1.0172   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.1176   -1.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    2.4190   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    3.1782   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    4.6658   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311    5.1276    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    6.6100    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    7.0791    1.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    7.4383    0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    2.3007    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    2.6795    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    2.9898   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    2.4565   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    1.1748   -1.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    1.1174   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    2.4247   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    2.8625    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    2.8545   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3847    3.2584    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629    3.5238    1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    3.3404   -0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    3.2547   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    4.7646   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -0.0808   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -1.3485    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -1.4792    1.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -2.7719    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -3.4938    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -4.9787   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -2.6052   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -3.0311   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500   -3.6077   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -2.8677    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -1.6866    1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341   -3.5157    1.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -3.3886    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -5.1674   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -5.2660   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031   -5.6397    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.7110    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -3.7541   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509   -2.2464   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283   -4.7643    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063   -3.2377    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0403   -4.0598   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408   -0.4654   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876    0.0299    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.2790   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    5.1056   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    5.0299   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    4.9068    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    4.6740    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    7.3697   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    2.7197    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    1.8523    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097    3.5957    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    4.1036   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    3.0149   -2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.2966   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    3.8504    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    2.1043    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    3.6265   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441    1.8942   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477    2.6901   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    5.0511   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    5.0811    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    5.1861   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    0.2145    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222   -0.2953   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.6658    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -5.1795   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -5.3306   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -5.5086    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -3.7932   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -2.1226   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -3.9474   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -4.6146    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461   -3.3323    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -4.4880    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -3.4725    2.6920 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
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  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
 41 85  1  0
 43 86  1  0
 43 87  1  0
 44 88  1  0
 44 89  1  0
 47 90  1  0
 48 91  1  0
 48 92  1  0
M  END

HEADER    PROTEIN                                 02-MAR-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-MAR-18         0                                  
HETATM    1  C   UNK     0       4.170   0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.341  -5.050   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.469   1.606   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.777  -5.607   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.190   3.077   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.996   1.890   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.373  -3.509   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.013  -7.128   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.159   4.123   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.710   3.324   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.679   3.423   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.813  -8.094   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.449  -7.685   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.428   5.639   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.372   4.142   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.249   6.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.999   3.387   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.617  -4.953   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.518   8.146   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.415   4.162   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.228   1.968   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.965  -2.582   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.431  -5.935   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.480   0.398   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.339   9.137   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.965   8.672   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.461   3.131   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.628   5.687   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.760   1.705   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.688  -7.454   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.979   3.388   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.131  -7.990   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.501  -8.436   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.961   2.202   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.480   2.459   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.462   1.273   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -8.016   3.903   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.673  -2.732   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.689  -2.808   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.105  -3.528   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       1.973  -1.280   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       4.151  -2.497   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.396  -1.071   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.779  -0.973   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.445  -2.334   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -1.306  -1.311   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -2.359  -3.435   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.043  -2.789   0.000  0.00  0.00           C+0
CONECT    1    3   43                                                       
CONECT    2    4   40                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2    8                                                       
CONECT    5    3    9   10                                                  
CONECT    6    3   11                                                       
CONECT    7   39   48                                                       
CONECT    8    4   12   13                                                  
CONECT    9    5   14   11                                                  
CONECT   10    5                                                            
CONECT   11    6   15    9                                                  
CONECT   12    8                                                            
CONECT   13    8                                                            
CONECT   14    9   16                                                       
CONECT   15   11   17                                                       
CONECT   16   14   19                                                       
CONECT   17   15   20   21                                                  
CONECT   18   23   47                                                       
CONECT   19   16   25   26                                                  
CONECT   20   17   27   28                                                  
CONECT   21   17   29                                                       
CONECT   22   45                                                            
CONECT   23   18   30                                                       
CONECT   24   29   44                                                       
CONECT   25   19                                                            
CONECT   26   19                                                            
CONECT   27   20   31   29                                                  
CONECT   28   20                                                            
CONECT   29   21   24   27                                                  
CONECT   30   23   32   33                                                  
CONECT   31   27   34                                                       
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   42                                                            
CONECT   39   40   41    7                                                  
CONECT   40    2   39   42                                                  
CONECT   41   39   43                                                       
CONECT   42   38   40   43                                                  
CONECT   43   41    1   42                                                  
CONECT   44   45   46   24                                                  
CONECT   45   44   47   22                                                  
CONECT   46   44   48                                                       
CONECT   47   45   18   48                                                  
CONECT   48   46   47    7                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0001261
HETATM    1  C1  UNL     1      -2.482  -5.038  -0.009  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.500  -3.560   0.324  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.602  -2.816   1.073  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.035  -1.534   1.134  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.183  -1.443   0.433  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.505  -2.693  -0.085  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.682  -3.121  -0.926  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.693  -3.868  -0.090  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.815  -4.259  -0.991  1.00  0.00           C  
HETATM   10  O1  UNL     1      -7.798  -4.914  -0.537  1.00  0.00           O  
HETATM   11  O2  UNL     1      -6.841  -3.931  -2.340  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.010  -0.237   0.113  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.257   1.017  -0.295  1.00  0.00           C  
HETATM   14  N2  UNL     1      -2.130   1.118  -1.015  1.00  0.00           N  
HETATM   15  C11 UNL     1      -1.771   2.419  -1.053  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.699   3.178  -0.346  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.723   4.666  -0.121  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.831   5.128   0.973  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.970   6.610   1.060  1.00  0.00           C  
HETATM   20  O3  UNL     1      -2.936   7.079   1.678  1.00  0.00           O  
HETATM   21  O4  UNL     1      -1.050   7.438   0.468  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.638   2.301   0.134  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.846   2.680   0.961  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.517   2.990  -1.709  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.781   2.456  -1.124  1.00  0.00           C  
HETATM   26  N3  UNL     1       1.186   1.175  -1.056  1.00  0.00           N  
HETATM   27  C20 UNL     1       2.351   1.117  -0.407  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.728   2.425  -0.043  1.00  0.00           C  
HETATM   29  C22 UNL     1       3.975   2.863   0.681  1.00  0.00           C  
HETATM   30  C23 UNL     1       5.092   2.855  -0.352  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.385   3.258   0.233  1.00  0.00           C  
HETATM   32  O5  UNL     1       6.463   3.524   1.444  1.00  0.00           O  
HETATM   33  O6  UNL     1       7.498   3.340  -0.567  1.00  0.00           O  
HETATM   34  C25 UNL     1       1.737   3.255  -0.499  1.00  0.00           C  
HETATM   35  C26 UNL     1       1.765   4.765  -0.348  1.00  0.00           C  
HETATM   36  C27 UNL     1       3.182  -0.081  -0.007  1.00  0.00           C  
HETATM   37  C28 UNL     1       2.447  -1.349   0.359  1.00  0.00           C  
HETATM   38  N4  UNL     1       1.320  -1.479   1.072  1.00  0.00           N  
HETATM   39  C29 UNL     1       0.940  -2.772   1.030  1.00  0.00           C  
HETATM   40  C30 UNL     1       1.850  -3.494   0.282  1.00  0.00           C  
HETATM   41  C31 UNL     1       1.875  -4.979  -0.015  1.00  0.00           C  
HETATM   42  C32 UNL     1       2.824  -2.605  -0.158  1.00  0.00           C  
HETATM   43  C33 UNL     1       4.017  -3.031  -0.939  1.00  0.00           C  
HETATM   44  C34 UNL     1       5.150  -3.608  -0.216  1.00  0.00           C  
HETATM   45  C35 UNL     1       5.881  -2.868   0.787  1.00  0.00           C  
HETATM   46  O7  UNL     1       5.643  -1.687   1.075  1.00  0.00           O  
HETATM   47  O8  UNL     1       6.934  -3.516   1.494  1.00  0.00           O  
HETATM   48  C36 UNL     1      -0.321  -3.389   1.610  1.00  0.00           C  
HETATM   49  H1  UNL     1      -3.169  -5.167  -0.866  1.00  0.00           H  
HETATM   50  H2  UNL     1      -1.451  -5.266  -0.333  1.00  0.00           H  
HETATM   51  H3  UNL     1      -2.803  -5.640   0.869  1.00  0.00           H  
HETATM   52  H4  UNL     1      -1.545  -0.711   1.705  1.00  0.00           H  
HETATM   53  H5  UNL     1      -4.312  -3.754  -1.771  1.00  0.00           H  
HETATM   54  H6  UNL     1      -5.151  -2.246  -1.354  1.00  0.00           H  
HETATM   55  H7  UNL     1      -5.228  -4.764   0.405  1.00  0.00           H  
HETATM   56  H8  UNL     1      -6.106  -3.238   0.722  1.00  0.00           H  
HETATM   57  H9  UNL     1      -6.040  -4.060  -2.938  1.00  0.00           H  
HETATM   58  H10 UNL     1      -4.741  -0.465  -0.674  1.00  0.00           H  
HETATM   59  H11 UNL     1      -4.688   0.030   0.977  1.00  0.00           H  
HETATM   60  H12 UNL     1      -1.610   0.279  -1.540  1.00  0.00           H  
HETATM   61  H13 UNL     1      -2.350   5.106  -1.074  1.00  0.00           H  
HETATM   62  H14 UNL     1      -3.763   5.030  -0.022  1.00  0.00           H  
HETATM   63  H15 UNL     1      -0.769   4.907   0.807  1.00  0.00           H  
HETATM   64  H16 UNL     1      -2.079   4.674   1.962  1.00  0.00           H  
HETATM   65  H17 UNL     1      -0.818   7.370  -0.530  1.00  0.00           H  
HETATM   66  H18 UNL     1      -4.533   2.720   2.030  1.00  0.00           H  
HETATM   67  H19 UNL     1      -5.594   1.852   0.887  1.00  0.00           H  
HETATM   68  H20 UNL     1      -5.310   3.596   0.592  1.00  0.00           H  
HETATM   69  H21 UNL     1      -0.530   4.104  -1.482  1.00  0.00           H  
HETATM   70  H22 UNL     1      -0.558   3.015  -2.810  1.00  0.00           H  
HETATM   71  H23 UNL     1       0.663   0.297  -1.517  1.00  0.00           H  
HETATM   72  H24 UNL     1       3.850   3.850   1.119  1.00  0.00           H  
HETATM   73  H25 UNL     1       4.252   2.104   1.436  1.00  0.00           H  
HETATM   74  H26 UNL     1       4.882   3.626  -1.153  1.00  0.00           H  
HETATM   75  H27 UNL     1       5.144   1.894  -0.888  1.00  0.00           H  
HETATM   76  H28 UNL     1       8.248   2.690  -0.593  1.00  0.00           H  
HETATM   77  H29 UNL     1       2.819   5.051  -0.643  1.00  0.00           H  
HETATM   78  H30 UNL     1       1.606   5.081   0.683  1.00  0.00           H  
HETATM   79  H31 UNL     1       1.122   5.186  -1.111  1.00  0.00           H  
HETATM   80  H32 UNL     1       3.849   0.215   0.816  1.00  0.00           H  
HETATM   81  H33 UNL     1       3.922  -0.295  -0.848  1.00  0.00           H  
HETATM   82  H34 UNL     1       0.805  -0.666   1.646  1.00  0.00           H  
HETATM   83  H35 UNL     1       2.387  -5.180  -0.967  1.00  0.00           H  
HETATM   84  H36 UNL     1       0.841  -5.331  -0.137  1.00  0.00           H  
HETATM   85  H37 UNL     1       2.332  -5.509   0.849  1.00  0.00           H  
HETATM   86  H38 UNL     1       3.656  -3.793  -1.682  1.00  0.00           H  
HETATM   87  H39 UNL     1       4.374  -2.123  -1.487  1.00  0.00           H  
HETATM   88  H40 UNL     1       5.899  -3.947  -1.023  1.00  0.00           H  
HETATM   89  H41 UNL     1       4.892  -4.615   0.260  1.00  0.00           H  
HETATM   90  H42 UNL     1       6.946  -3.332   2.490  1.00  0.00           H  
HETATM   91  H43 UNL     1      -0.330  -4.488   1.331  1.00  0.00           H  
HETATM   92  H44 UNL     1      -0.197  -3.473   2.692  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   42   42
CONECT   38   39   82
CONECT   39   40   40   48
CONECT   40   41   42
CONECT   41   83   84   85
CONECT   42   43
CONECT   43   44   86   87
CONECT   44   45   88   89
CONECT   45   46   46   47
CONECT   47   90
CONECT   48   91   92
END

HMDB0001261
     RDKit          3D
Coproporphyrinogen III
 92 96  0  0  0  0  0  0  0  0999 V2000
   -2.4816   -5.0379   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -3.5603    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -2.8156    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -1.5339    1.1342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -1.4432    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -2.6927   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -3.1207   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6931   -3.8684   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154   -4.2587   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983   -4.9143   -0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406   -3.9311   -2.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096   -0.2366    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    1.0172   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.1176   -1.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    2.4190   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    3.1782   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    4.6658   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311    5.1276    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    6.6100    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    7.0791    1.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    7.4383    0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    2.3007    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    2.6795    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    2.9898   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    2.4565   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    1.1748   -1.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    1.1174   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    2.4247   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    2.8625    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    2.8545   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3847    3.2584    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629    3.5238    1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    3.3404   -0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    3.2547   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    4.7646   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -0.0808   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -1.3485    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -1.4792    1.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -2.7719    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -3.4938    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -4.9787   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -2.6052   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -3.0311   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500   -3.6077   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -2.8677    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -1.6866    1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341   -3.5157    1.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -3.3886    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -5.1674   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -5.2660   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031   -5.6397    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.7110    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -3.7541   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509   -2.2464   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283   -4.7643    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063   -3.2377    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0403   -4.0598   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408   -0.4654   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876    0.0299    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.2790   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    5.1056   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    5.0299   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    4.9068    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    4.6740    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    7.3697   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    2.7197    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    1.8523    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097    3.5957    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    4.1036   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    3.0149   -2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.2966   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    3.8504    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    2.1043    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    3.6265   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441    1.8942   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477    2.6901   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    5.0511   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    5.0811    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    5.1861   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    0.2145    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222   -0.2953   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.6658    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -5.1795   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -5.3306   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -5.5086    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -3.7932   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -2.1226   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -3.9474   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -4.6146    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461   -3.3323    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -4.4880    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -3.4725    2.6920 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
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  6  2  1  0
 22 13  2  0
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  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  7 53  1  0
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 48 92  1  0
M  END

Synonyms

Value	Source
3,8,13,17-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionic acid	ChEBI
5,10,15,20,22,24-Hexahydro-3,8,13,17-tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropanoic acid	ChEBI
COPROPORPHYRIN III	ChEBI
3,8,13,17-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionate	Generator
5,10,15,20,22,24-Hexahydro-3,8,13,17-tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropanoate	Generator
3,8,13,17-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoate	HMDB
3,8,13,17-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoic acid	HMDB
5,10,15,20,22,24-Hexahydro-3,8,13,17-tetramethyl-2,7,12,18-porphinetetrapropionate	HMDB
5,10,15,20,22,24-Hexahydro-3,8,13,17-tetramethyl-2,7,12,18-porphinetetrapropionic acid	HMDB
Coproporphyrinogen	HMDB
Coproporphyrinogen-III	HMDB

Molecular Formula

C₃₆H₄₄N₄O₈

Average Mass

660.7566

Monoisotopic Mass

660.315914404

IUPAC Name

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

Traditional Name

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

CAS Registry Number

2624-63-7

SMILES

CC1=C2CC3=C(C)C(CCC(O)=O)=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)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)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

NIUVHXTXUXOFEB-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:15439 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	1.96	ALOGPS
logP	4.89	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.8	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	72.85 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	splash10-0uxu-1000029000-41e3094ebb1945eeb049	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_1_3) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 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_2_9) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-0000049000-0387f74262a47cf81121	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mn-0000095000-92704e3251119447de7c	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000190000-117c439eaa250aa4b3b3	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-0000049000-0387f74262a47cf81121	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mn-0000095000-92704e3251119447de7c	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000190000-117c439eaa250aa4b3b3	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-0000029000-96c0bca58c9caf08416f	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052g-1000079000-1da57e7f8a138a6c5516	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052g-7000097000-2c52075e18d7d944ae80	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-0000029000-96c0bca58c9caf08416f	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052g-1000079000-1da57e7f8a138a6c5516	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052g-7000097000-2c52075e18d7d944ae80	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-0000019000-0ab4e0263cb7a6f3f8ff	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05te-0000096000-dbcc904bd06bb15770cf	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0000090000-873dcdb0fbed0fef5d75	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000019000-5432645efaaa860e5770	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003u-0000098000-e73b7cc718729b01bbe4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-1000092000-b034ed98f0385ea7fadb	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	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	842.0
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	642.0
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	2893.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	94.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	313.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	534.9
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	2193.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1520.2

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Coproporphyrinogen III_TMS_1	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	3504.4
Gas Chromatography	Coproporphyrinogen III_TMS_2	CC1=C2CC3=C(C)C(CCC(=O)O)=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	1704.9
Gas Chromatography	Coproporphyrinogen III_TMS_3	CC1=C2CC3=C(C)C(CCC(=O)O)=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	1024.02
Gas Chromatography	Coproporphyrinogen III_TMS_4	CC1=C2CC3=C(C)C(CCC(=O)O)=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)[NH]4)[NH]3	standard non polar	2025-10-23	2767.06
Gas Chromatography	Coproporphyrinogen III_TMS_5	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard non polar	2025-10-23	1119.91
Gas Chromatography	Coproporphyrinogen III_TMS_6	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	999.733
Gas Chromatography	Coproporphyrinogen III_TMS_7	CC1=C2CC3=C(C)C(CCC(=O)O)=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	872.357
Gas Chromatography	Coproporphyrinogen III_TMS_8	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	1611.97
Gas Chromatography	Coproporphyrinogen III_TMS_9	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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)[NH]4)[NH]3	standard non polar	2025-10-23	2291.23
Gas Chromatography	Coproporphyrinogen III_TMS_10	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	799.051
Gas Chromatography	Coproporphyrinogen III_TMS_11	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	2381.73
Gas Chromatography	Coproporphyrinogen III_TMS_12	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard non polar	2025-10-23	2321.64
Gas Chromatography	Coproporphyrinogen III_TMS_13	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=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	2149.68
Gas Chromatography	Coproporphyrinogen III_TMS_14	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	1988.61
Gas Chromatography	Coproporphyrinogen III_TMS_15	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](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	1678.83
Gas Chromatography	Coproporphyrinogen III_TMS_16	CC1=C2CC3=C(C)C(CCC(=O)O)=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)[NH]4)[NH]3	standard non polar	2025-10-23	604.715
Gas Chromatography	Coproporphyrinogen III_TMS_17	CC1=C2CC3=C(C)C(CCC(=O)O)=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	1515.55
Gas Chromatography	Coproporphyrinogen III_TMS_18	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard non polar	2025-10-23	2687.6
Gas Chromatography	Coproporphyrinogen III_TMS_19	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O[Si](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	1570.21
Gas Chromatography	Coproporphyrinogen III_TMS_20	CC1=C2CC3=C(C)C(CCC(=O)O)=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	1289.48
Gas Chromatography	Coproporphyrinogen III_TMS_21	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	839.603
Gas Chromatography	Coproporphyrinogen III_TMS_22	CC1=C2CC3=C(C)C(CCC(=O)O)=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)[NH]4)[NH]3	standard non polar	2025-10-23	852.627
Gas Chromatography	Coproporphyrinogen III_TMS_23	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard non polar	2025-10-23	598.392
Gas Chromatography	Coproporphyrinogen III_TMS_24	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	1945.54
Gas Chromatography	Coproporphyrinogen III_TMS_25	CC1=C2CC3=C(C)C(CCC(=O)O)=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	3128.83
Gas Chromatography	Coproporphyrinogen III_TMS_26	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	73.7503
Gas Chromatography	Coproporphyrinogen III_TMS_27	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard non polar	2025-10-23	1635.53
Gas Chromatography	Coproporphyrinogen III_TMS_28	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	3946.62
Gas Chromatography	Coproporphyrinogen III_TMS_29	CC1=C2CC3=C(C)C(CCC(=O)O)=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	532.086
Gas Chromatography	Coproporphyrinogen III_TMS_30	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	1908.62
Gas Chromatography	Coproporphyrinogen III_TMS_31	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=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	1768.87
Gas Chromatography	Coproporphyrinogen III_TMS_32	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	2777.96
Gas Chromatography	Coproporphyrinogen III_TMS_33	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	1518.13
Gas Chromatography	Coproporphyrinogen III_TMS_34	CC1=C2CC3=C(C)C(CCC(=O)O)=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	2844.87
Gas Chromatography	Coproporphyrinogen III_TMS_35	CC1=C2CC3=C(C)C(CCC(=O)O)=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)[NH]3	standard non polar	2025-10-23	2335.36
Gas Chromatography	Coproporphyrinogen III_TMS_36	CC1=C2CC3=C(C)C(CCC(=O)O)=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	1838.38
Gas Chromatography	Coproporphyrinogen III_TMS_37	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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[Si](C)(C)C)[NH]2)[NH]5)[NH]4)[NH]3	standard non polar	2025-10-23	983.352
Gas Chromatography	Coproporphyrinogen III_TMS_38	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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[Si](C)(C)C)[NH]2)[NH]5)[NH]4)[NH]3	standard non polar	2025-10-23	2630.81
Gas Chromatography	Coproporphyrinogen III_TMS_39	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard non polar	2025-10-23	2905.95
Gas Chromatography	Coproporphyrinogen III_TMS_40	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=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	1796.18
Gas Chromatography	Coproporphyrinogen III_TMS_41	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	3551.18
Gas Chromatography	Coproporphyrinogen III_TMS_42	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](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	2014.23
Gas Chromatography	Coproporphyrinogen III_TMS_43	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	2361.24
Gas Chromatography	Coproporphyrinogen III_TMS_44	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard non polar	2025-10-23	1472.01
Gas Chromatography	Coproporphyrinogen III_TMS_45	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(C)C(CCC(=O)O)=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	434.256
Gas Chromatography	Coproporphyrinogen III_TMS_46	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	2564.72
Gas Chromatography	Coproporphyrinogen III_TMS_47	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](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	3013.25
Gas Chromatography	Coproporphyrinogen III_TMS_48	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](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)N3[Si](C)(C)C	standard non polar	2025-10-23	3663.78
Gas Chromatography	Coproporphyrinogen III_TMS_49	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O[Si](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	2190.36
Gas Chromatography	Coproporphyrinogen III_TMS_50	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	2103.27
Gas Chromatography	Coproporphyrinogen III_TMS_51	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](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	2086.81
Gas Chromatography	Coproporphyrinogen III_TMS_52	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=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	2512.03
Gas Chromatography	Coproporphyrinogen III_TMS_53	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](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	1541.59
Gas Chromatography	Coproporphyrinogen III_TMS_54	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](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	2861.03
Gas Chromatography	Coproporphyrinogen III_TMS_55	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	2873.08
Gas Chromatography	Coproporphyrinogen III_TMS_56	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	1273.24
Gas Chromatography	Coproporphyrinogen III_TMS_57	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	2774.26
Gas Chromatography	Coproporphyrinogen III_TMS_58	CC1=C2CC3=C(C)C(CCC(=O)O)=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[Si](C)(C)C)[NH]2)[NH]5)[NH]4)[NH]3	standard non polar	2025-10-23	2215.17
Gas Chromatography	Coproporphyrinogen III_TMS_59	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard non polar	2025-10-23	2348.39
Gas Chromatography	Coproporphyrinogen III_TMS_60	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O[Si](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	1795.94
Gas Chromatography	Coproporphyrinogen III_TMS_61	CC1=C2CC3=C(C)C(CCC(=O)O)=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	1864.16
Gas Chromatography	Coproporphyrinogen III_TMS_62	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	1949.02
Gas Chromatography	Coproporphyrinogen III_TMS_63	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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)[NH]4)N3[Si](C)(C)C	standard non polar	2025-10-23	3011.28
Gas Chromatography	Coproporphyrinogen III_TMS_64	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(C)C(CCC(=O)O[Si](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	3247.05
Gas Chromatography	Coproporphyrinogen III_TMS_65	CC1=C2CC3=C(C)C(CCC(=O)O)=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	3055.59
Gas Chromatography	Coproporphyrinogen III_TMS_66	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	1801.81
Gas Chromatography	Coproporphyrinogen III_TMS_67	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O[Si](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	2024.41
Gas Chromatography	Coproporphyrinogen III_TMS_68	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O[Si](C)(C)C)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	3483.97
Gas Chromatography	Coproporphyrinogen III_TMS_69	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	-288.96
Gas Chromatography	Coproporphyrinogen III_TMS_70	CC1=C2CC3=C(C)C(CCC(=O)O)=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	2690.51
Gas Chromatography	Coproporphyrinogen III_TMS_71	CC1=C2CC3=C(C)C(CCC(=O)O)=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)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	1120.7
Gas Chromatography	Coproporphyrinogen III_TMS_72	CC1=C2CC3=C(C)C(CCC(=O)O)=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	1050.19
Gas Chromatography	Coproporphyrinogen III_TMS_73	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard non polar	2025-10-23	1577.72
Gas Chromatography	Coproporphyrinogen III_TMS_74	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	306.887
Gas Chromatography	Coproporphyrinogen III_TMS_75	CC1=C2CC3=C(C)C(CCC(=O)O)=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	2506.03
Gas Chromatography	Coproporphyrinogen III_TMS_76	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	3366.45
Gas Chromatography	Coproporphyrinogen III_TMS_77	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(C)C(CCC(=O)O)=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	2101.47
Gas Chromatography	Coproporphyrinogen III_TMS_78	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	standard non polar	2025-10-23	1830.69
Gas Chromatography	Coproporphyrinogen III_TMS_79	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	2862.68
Gas Chromatography	Coproporphyrinogen III_TMS_80	CC1=C2CC3=C(C)C(CCC(=O)O)=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)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	standard non polar	2025-10-23	1781.1
Gas Chromatography	Coproporphyrinogen III_TMS_81	CC1=C2CC3=C(C)C(CCC(=O)O)=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)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	2886.4
Gas Chromatography	Coproporphyrinogen III_TMS_82	CC1=C2CC3=C(C)C(CCC(=O)O)=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	740.593
Gas Chromatography	Coproporphyrinogen III_TMS_83	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=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	1919.79
Gas Chromatography	Coproporphyrinogen III_TMS_84	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	1779.71
Gas Chromatography	Coproporphyrinogen III_TMS_85	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	2676.94
Gas Chromatography	Coproporphyrinogen III_TMS_86	CC1=C2CC3=C(C)C(CCC(=O)O)=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)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	standard non polar	2025-10-23	2907.56
Gas Chromatography	Coproporphyrinogen III_TMS_87	CC1=C2CC3=C(C)C(CCC(=O)O)=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)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	standard non polar	2025-10-23	1958.52
Gas Chromatography	Coproporphyrinogen III_TMS_88	CC1=C2CC3=C(C)C(CCC(=O)O)=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	170.591
Gas Chromatography	Coproporphyrinogen III_TMS_89	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(C)C(CCC(=O)O)=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	2878.26
Gas Chromatography	Coproporphyrinogen III_TMS_90	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=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	1797.99
Gas Chromatography	Coproporphyrinogen III_TMS_91	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	2552.89
Gas Chromatography	Coproporphyrinogen III_TMS_92	CC1=C2CC3=C(C)C(CCC(=O)O)=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	2320.08
Gas Chromatography	Coproporphyrinogen III_TMS_1	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	1729.89
Gas Chromatography	Coproporphyrinogen III_TMS_2	CC1=C2CC3=C(C)C(CCC(=O)O)=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	988.37
Gas Chromatography	Coproporphyrinogen III_TMS_3	CC1=C2CC3=C(C)C(CCC(=O)O)=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	1461.79
Gas Chromatography	Coproporphyrinogen III_TMS_4	CC1=C2CC3=C(C)C(CCC(=O)O)=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)[NH]4)[NH]3	standard polar	2025-10-23	4870.87
Gas Chromatography	Coproporphyrinogen III_TMS_5	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard polar	2025-10-23	2730.37
Gas Chromatography	Coproporphyrinogen III_TMS_6	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	2044.66
Gas Chromatography	Coproporphyrinogen III_TMS_7	CC1=C2CC3=C(C)C(CCC(=O)O)=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	593.647
Gas Chromatography	Coproporphyrinogen III_TMS_8	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	2926.53
Gas Chromatography	Coproporphyrinogen III_TMS_9	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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)[NH]4)[NH]3	standard polar	2025-10-23	2551.82
Gas Chromatography	Coproporphyrinogen III_TMS_10	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	2460.48
Gas Chromatography	Coproporphyrinogen III_TMS_11	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	548.82
Gas Chromatography	Coproporphyrinogen III_TMS_12	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard polar	2025-10-23	4300.57
Gas Chromatography	Coproporphyrinogen III_TMS_13	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=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	2150.45
Gas Chromatography	Coproporphyrinogen III_TMS_14	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	1398.69
Gas Chromatography	Coproporphyrinogen III_TMS_15	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](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	2445.04
Gas Chromatography	Coproporphyrinogen III_TMS_16	CC1=C2CC3=C(C)C(CCC(=O)O)=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)[NH]4)[NH]3	standard polar	2025-10-23	367.057
Gas Chromatography	Coproporphyrinogen III_TMS_17	CC1=C2CC3=C(C)C(CCC(=O)O)=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	3114.79
Gas Chromatography	Coproporphyrinogen III_TMS_18	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard polar	2025-10-23	2146.54
Gas Chromatography	Coproporphyrinogen III_TMS_19	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	2792.09
Gas Chromatography	Coproporphyrinogen III_TMS_20	CC1=C2CC3=C(C)C(CCC(=O)O)=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	1503.19
Gas Chromatography	Coproporphyrinogen III_TMS_21	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	2133.54
Gas Chromatography	Coproporphyrinogen III_TMS_22	CC1=C2CC3=C(C)C(CCC(=O)O)=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)[NH]4)[NH]3	standard polar	2025-10-23	1172.05
Gas Chromatography	Coproporphyrinogen III_TMS_23	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard polar	2025-10-23	1952.27
Gas Chromatography	Coproporphyrinogen III_TMS_24	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	1767.77
Gas Chromatography	Coproporphyrinogen III_TMS_25	CC1=C2CC3=C(C)C(CCC(=O)O)=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	2084.39
Gas Chromatography	Coproporphyrinogen III_TMS_26	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	1554.63
Gas Chromatography	Coproporphyrinogen III_TMS_27	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard polar	2025-10-23	2544.96
Gas Chromatography	Coproporphyrinogen III_TMS_28	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	1858.16
Gas Chromatography	Coproporphyrinogen III_TMS_29	CC1=C2CC3=C(C)C(CCC(=O)O)=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	3268.27
Gas Chromatography	Coproporphyrinogen III_TMS_30	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	2698.93
Gas Chromatography	Coproporphyrinogen III_TMS_31	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	standard polar	2025-10-23	2885.43
Gas Chromatography	Coproporphyrinogen III_TMS_32	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	1622.42
Gas Chromatography	Coproporphyrinogen III_TMS_33	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	381.098
Gas Chromatography	Coproporphyrinogen III_TMS_34	CC1=C2CC3=C(C)C(CCC(=O)O)=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	2364.56
Gas Chromatography	Coproporphyrinogen III_TMS_35	CC1=C2CC3=C(C)C(CCC(=O)O)=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)[NH]3	standard polar	2025-10-23	2201.91
Gas Chromatography	Coproporphyrinogen III_TMS_36	CC1=C2CC3=C(C)C(CCC(=O)O)=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	1393.93
Gas Chromatography	Coproporphyrinogen III_TMS_37	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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[Si](C)(C)C)[NH]2)[NH]5)[NH]4)[NH]3	standard polar	2025-10-23	2480.25
Gas Chromatography	Coproporphyrinogen III_TMS_38	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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[Si](C)(C)C)[NH]2)[NH]5)[NH]4)[NH]3	standard polar	2025-10-23	1982.09
Gas Chromatography	Coproporphyrinogen III_TMS_39	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard polar	2025-10-23	1577.32
Gas Chromatography	Coproporphyrinogen III_TMS_40	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=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	978.799
Gas Chromatography	Coproporphyrinogen III_TMS_41	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	1661.23
Gas Chromatography	Coproporphyrinogen III_TMS_42	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](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	2349.31
Gas Chromatography	Coproporphyrinogen III_TMS_43	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	1637.45
Gas Chromatography	Coproporphyrinogen III_TMS_44	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard polar	2025-10-23	671.289
Gas Chromatography	Coproporphyrinogen III_TMS_45	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(C)C(CCC(=O)O)=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	1134.43
Gas Chromatography	Coproporphyrinogen III_TMS_46	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	2706.68
Gas Chromatography	Coproporphyrinogen III_TMS_47	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](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	1000.72
Gas Chromatography	Coproporphyrinogen III_TMS_48	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](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)N3[Si](C)(C)C	standard polar	2025-10-23	3010.15
Gas Chromatography	Coproporphyrinogen III_TMS_49	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O[Si](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	1702.41
Gas Chromatography	Coproporphyrinogen III_TMS_50	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	298.596
Gas Chromatography	Coproporphyrinogen III_TMS_51	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](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	3705.27
Gas Chromatography	Coproporphyrinogen III_TMS_52	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=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	2663.03
Gas Chromatography	Coproporphyrinogen III_TMS_53	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](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	2641.58
Gas Chromatography	Coproporphyrinogen III_TMS_54	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O[Si](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	2556.75
Gas Chromatography	Coproporphyrinogen III_TMS_55	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	728.792
Gas Chromatography	Coproporphyrinogen III_TMS_56	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	2222.62
Gas Chromatography	Coproporphyrinogen III_TMS_57	CC1=C2CC3=C(C)C(CCC(=O)O[Si](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	642.659
Gas Chromatography	Coproporphyrinogen III_TMS_58	CC1=C2CC3=C(C)C(CCC(=O)O)=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[Si](C)(C)C)[NH]2)[NH]5)[NH]4)[NH]3	standard polar	2025-10-23	1442.8
Gas Chromatography	Coproporphyrinogen III_TMS_59	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard polar	2025-10-23	2355.78
Gas Chromatography	Coproporphyrinogen III_TMS_60	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	961.201
Gas Chromatography	Coproporphyrinogen III_TMS_61	CC1=C2CC3=C(C)C(CCC(=O)O)=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	1930.31
Gas Chromatography	Coproporphyrinogen III_TMS_62	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	1658.98
Gas Chromatography	Coproporphyrinogen III_TMS_63	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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)[NH]4)N3[Si](C)(C)C	standard polar	2025-10-23	3710.52
Gas Chromatography	Coproporphyrinogen III_TMS_64	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	1296.09
Gas Chromatography	Coproporphyrinogen III_TMS_65	CC1=C2CC3=C(C)C(CCC(=O)O)=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	372.487
Gas Chromatography	Coproporphyrinogen III_TMS_66	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	1930.65
Gas Chromatography	Coproporphyrinogen III_TMS_67	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O[Si](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	1881.84
Gas Chromatography	Coproporphyrinogen III_TMS_68	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O[Si](C)(C)C)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	2932.32
Gas Chromatography	Coproporphyrinogen III_TMS_69	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	2492.95
Gas Chromatography	Coproporphyrinogen III_TMS_70	CC1=C2CC3=C(C)C(CCC(=O)O)=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	1865.09
Gas Chromatography	Coproporphyrinogen III_TMS_71	CC1=C2CC3=C(C)C(CCC(=O)O)=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)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	1151.05
Gas Chromatography	Coproporphyrinogen III_TMS_72	CC1=C2CC3=C(C)C(CCC(=O)O)=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	1257.42
Gas Chromatography	Coproporphyrinogen III_TMS_73	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)[NH]5)[NH]4)N3[Si](C)(C)C	standard polar	2025-10-23	898.045
Gas Chromatography	Coproporphyrinogen III_TMS_74	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	750.855
Gas Chromatography	Coproporphyrinogen III_TMS_75	CC1=C2CC3=C(C)C(CCC(=O)O)=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	2150.41
Gas Chromatography	Coproporphyrinogen III_TMS_76	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	3064.86
Gas Chromatography	Coproporphyrinogen III_TMS_77	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	standard polar	2025-10-23	1897.68
Gas Chromatography	Coproporphyrinogen III_TMS_78	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O[Si](C)(C)C)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	standard polar	2025-10-23	2081.01
Gas Chromatography	Coproporphyrinogen III_TMS_79	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	2927.76
Gas Chromatography	Coproporphyrinogen III_TMS_80	CC1=C2CC3=C(C)C(CCC(=O)O)=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)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	standard polar	2025-10-23	1997.13
Gas Chromatography	Coproporphyrinogen III_TMS_81	CC1=C2CC3=C(C)C(CCC(=O)O)=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)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	3965.18
Gas Chromatography	Coproporphyrinogen III_TMS_82	CC1=C2CC3=C(C)C(CCC(=O)O)=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	2554.6
Gas Chromatography	Coproporphyrinogen III_TMS_83	CC1=C2CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)N3[Si](C)(C)C	standard polar	2025-10-23	2349.78
Gas Chromatography	Coproporphyrinogen III_TMS_84	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	2435.67
Gas Chromatography	Coproporphyrinogen III_TMS_85	CC1=C2CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	2018.24
Gas Chromatography	Coproporphyrinogen III_TMS_86	CC1=C2CC3=C(C)C(CCC(=O)O)=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)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	standard polar	2025-10-23	1396.87
Gas Chromatography	Coproporphyrinogen III_TMS_87	CC1=C2CC3=C(C)C(CCC(=O)O)=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)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	standard polar	2025-10-23	4271.82
Gas Chromatography	Coproporphyrinogen III_TMS_88	CC1=C2CC3=C(C)C(CCC(=O)O)=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	3950.2
Gas Chromatography	Coproporphyrinogen III_TMS_89	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(C)C(CCC(=O)O)=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	1131.73
Gas Chromatography	Coproporphyrinogen III_TMS_90	CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(C)C(CCC(=O)O)=C(CC5=C(C)C(CCC(=O)O)=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	966.087
Gas Chromatography	Coproporphyrinogen III_TMS_91	CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(C)C(CCC(=O)O)=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	2058.33
Gas Chromatography	Coproporphyrinogen III_TMS_92	CC1=C2CC3=C(C)C(CCC(=O)O)=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	2510.17

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

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
MMDBp0191921	Coproporphyrinogen-III oxidase, mitochondrial	Unknown	P36551	Homo sapiens
MMDBp0192025	Uroporphyrinogen-III synthase	Unknown	P10746	Homo sapiens
MMDBp0196285	N-acetyltransferase 14	Enzyme	Q8WUY8	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
MMDBr0018569	Uroporphyrinogen III	Coproporphyrinogen III	Uroporphyrinogen decarboxylase	Carboxylation	PathBank	31602464
MMDBr0018571	Coproporphyrinogen III	Protoporphyrinogen IX	Oxygen-dependent coproporphyrinogen-III oxidase	Oxidation	PathBank	31602464
MMDBr0018572	S-Adenosylmethionine	L-Methionine	Oxygen-independent coproporphyrinogen III oxidase	Oxidation	PathBank	31602464
MMDBr0019743	Uroporphyrinogen III	Coproporphyrinogen III	Unknown Protein		PathBank	31602464
MMDBr0019744	Hydrogen	Protoporphyrinogen IX	Unknown Protein		PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	5	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; River trout ; American dog tick ; Cattle ; Sheep ; Lion ; Chicken	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	348	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Catfish	Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	494	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; River trout ; American dog tick ; Cattle ; Sheep ; Lion ; Chicken	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	145	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva; Cattle	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	68	Human feces; Human ; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	2	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Catfish	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	16	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Cyanobacteria	32	Human
Eukaryota/Fungi	Ascomycota	3	Human feces; Human saliva	Unknown
Bacteria	nah	2
Bacteria/Eubacteria	Aquificae	2
Bacteria/Eubacteria	Chloroflexi	5
Bacteria/Eubacteria	Chlamydiae	9	Human ; Sheep
Bacteria/Eubacteria	Chlorobi	11
Bacteria/Eubacteria	Deinococcus-thermus	3
Bacteria/Eubacteria	Acidobacteria	2
Archaea/Archaea	Euryarchaeota	2		Metabolic reconstruction
Bacteria/Eubacteria	Nitrospirae	1
Bacteria	Actinobacteria	1	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva; Cattle	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Drugs - Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0001261

DrugBank ID

DB04461

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

COPROPORPHYRINOGEN_III

BiGG ID

41515

Wikipedia Link

Coproporphyrinogen III

METLIN ID

6116

PubChem Compound

321

PDB ID

Not Available

ChEBI ID

15439

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 ]
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 ]

Showing metabocard for Coproporphyrinogen III (MMDBc0029602)

MOL for #<Metabolite:0x0000564323616428>

3D MOL for #<Metabolite:0x0000564323616428>

3D SDF for #<Metabolite:0x0000564323616428>

3D-SDF for #<Metabolite:0x0000564323616428>

PDB for #<Metabolite:0x0000564323616428>

3D PDB for #<Metabolite:0x0000564323616428>

SMILES for #<Metabolite:0x0000564323616428>

INCHI for #<Metabolite:0x0000564323616428>

Structure for #<Metabolite:0x0000564323616428>

3D Structure for #<Metabolite:0x0000564323616428>