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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:43 UTC

Update Date

2020-02-26 21:23:58 UTC

HMDB ID

HMDB0002242

Secondary Accession Numbers

HMDB02242

Metabolite Identification

Common Name

Dehydroisocoproporphyrinogen

Description

Dehydroisocoproporphyrinogen 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. Dehydroisocoproporphyrinogen has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make dehydroisocoproporphyrinogen a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dehydroisocoproporphyrinogen.

Structure

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


  Mrv0541 02231219262D          

 48 52  0  0  0  0            999 V2000
   13.3344  -15.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8956  -16.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6532  -15.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5294  -14.8348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7084  -14.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9186  -11.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3382  -12.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6956  -13.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4848  -13.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6536  -12.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3217  -13.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4072  -12.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8461  -11.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0882  -12.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2417  -13.0924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0039  -13.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3822  -11.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8818  -15.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4333  -15.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0458  -14.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2275  -14.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0880  -15.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3887  -15.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4202  -13.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7728  -11.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9967  -10.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508  -10.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0747   -9.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4812   -9.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5227  -12.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9711  -11.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7399  -10.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3836  -11.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8649   -9.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2224  -12.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7399  -12.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5550  -12.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8527  -12.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0725  -13.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5213  -15.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2353  -16.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7829  -16.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0271  -16.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2478  -15.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5415  -16.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3560  -16.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6497  -17.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8768  -15.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5 11  2  0  0  0  0
  3 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 17  1  0  0  0  0
  8 11  1  0  0  0  0
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 22 23  2  0  0  0  0
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  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  7 30  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  2  0  0  0  0
  2 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END

HMDB0002242
     RDKit          3D
Dehydroisocoproporphyrinogen
 84 88  0  0  0  0  0  0  0  0999 V2000
   -4.4700   -5.9735   -2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -5.2528   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -4.4079   -1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -4.9081   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -6.2797   -1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -3.9116   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -3.8982   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429   -2.7950    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -1.5351   -0.3300 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -0.8357    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    0.5754    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    1.5456   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    1.3205   -0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    2.2711   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    2.3214   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    1.2347   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -0.0591   -1.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961   -0.7616   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861   -2.1224   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -3.1118   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -2.8482   -0.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250    0.0912   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8355   -0.2080   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872    1.4141   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428    2.5853    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200    2.4778    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    2.2726    2.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    2.4441    2.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025    1.9149    3.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    3.2764   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    4.5339   -1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394    5.5492   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    5.4646    0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267    6.7642   -1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    2.8410   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    3.7264   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    4.5444    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    5.6825    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    6.8323   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887    5.4529    0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.6018    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -1.2941    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -1.5391    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715   -1.4324    2.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975   -1.2059    3.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8448   -1.6330    1.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -2.8641    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -4.0863    1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -7.0499   -2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9313   -1.1906   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    1.0385    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4255    0.7166   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1837   -0.9630   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4002    4.7773   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    6.9753   -2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9091    2.9749   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    4.9817    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    3.9144    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075    4.8695   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.1027    3.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689   -0.3091    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003   -0.7711    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236   -2.5431    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7804   -1.5295    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -4.8609    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -3.9161    2.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -4.5435    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
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  4  6  1  0
  6  7  2  0
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 46 81  1  0
 48 82  1  0
 48 83  1  0
 48 84  1  0
M  END


  Mrv0541 02231219262D          

 48 52  0  0  0  0            999 V2000
   13.3344  -15.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8956  -16.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6532  -15.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5294  -14.8348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7084  -14.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9186  -11.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3382  -12.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6956  -13.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4848  -13.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6536  -12.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3217  -13.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4072  -12.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8461  -11.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0882  -12.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2417  -13.0924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0039  -13.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3822  -11.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8818  -15.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4333  -15.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0458  -14.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2275  -14.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0880  -15.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3887  -15.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4202  -13.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7728  -11.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9967  -10.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508  -10.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0747   -9.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4812   -9.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5227  -12.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9711  -11.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7399  -10.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3836  -11.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8649   -9.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2224  -12.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7399  -12.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5550  -12.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8527  -12.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0725  -13.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5213  -15.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2353  -16.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7829  -16.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0271  -16.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2478  -15.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5415  -16.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3560  -16.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6497  -17.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8768  -15.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5 11  2  0  0  0  0
  3 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 17  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 16 24  1  0  0  0  0
 14 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  7 30  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  2  0  0  0  0
  2 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002242

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4C=C)/C(CC(O)=O)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N4O8/c1-5-20-17(2)25-13-26-18(3)21(6-9-33(41)42)29(38-26)15-31-23(8-11-35(45)46)24(12-36(47)48)32(40-31)16-30-22(7-10-34(43)44)19(4)27(39-30)14-28(20)37-25/h5,13-16,38-39H,1,6-12H2,2-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-14-,29-15-,30-16-,31-15-,32-16-

> <INCHI_KEY>
JDRJCEDEXKHHDY-TXUIXYGZSA-N

> <FORMULA>
C36H36N4O8

> <MOLECULAR_WEIGHT>
652.693

> <EXACT_MASS>
652.253314148

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
71.39443021119388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[15,20-bis(2-carboxyethyl)-19-(carboxymethyl)-10-ethenyl-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
4.817740456528706

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.8024280019522503

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.405077449055747

> <JCHEM_PKA_STRONGEST_BASIC>
5.070651130209718

> <JCHEM_POLAR_SURFACE_AREA>
206.55999999999997

> <JCHEM_REFRACTIVITY>
176.2999000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydroisocoproporphyrinogen

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002242
     RDKit          3D
Dehydroisocoproporphyrinogen
 84 88  0  0  0  0  0  0  0  0999 V2000
   -4.4700   -5.9735   -2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -5.2528   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -4.4079   -1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -4.9081   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -6.2797   -1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -3.9116   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -3.8982   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429   -2.7950    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -1.5351   -0.3300 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -0.8357    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    0.5754    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    1.5456   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    1.3205   -0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    2.2711   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    2.3214   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    1.2347   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -0.0591   -1.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961   -0.7616   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861   -2.1224   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -3.1118   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -2.8482   -0.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250    0.0912   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8355   -0.2080   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872    1.4141   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428    2.5853    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200    2.4778    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    2.2726    2.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    2.4441    2.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025    1.9149    3.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    3.2764   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    4.5339   -1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394    5.5492   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    5.4646    0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267    6.7642   -1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    2.8410   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    3.7264   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    4.5444    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    5.6825    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    6.8323   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887    5.4529    0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.6018    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -1.2941    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -1.5391    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715   -1.4324    2.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975   -1.2059    3.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8448   -1.6330    1.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -2.8641    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -4.0863    1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -7.0499   -2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -5.7453   -2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -4.1329   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -6.9074   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -6.7009   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -6.3820   -2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -4.9131   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -1.1906   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    1.0385    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    3.2903   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -0.4722   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356   -2.6324   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8794   -0.4408    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4255    0.7166   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1837   -0.9630   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    3.4846   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5806    2.7206   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390    3.5339    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321    1.8505    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079    1.8854    4.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    4.1978   -2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    4.7773   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    6.9753   -2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    4.3243   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091    2.9749   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    4.9817    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    3.9144    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075    4.8695   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.1027    3.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689   -0.3091    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003   -0.7711    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236   -2.5431    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7804   -1.5295    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -4.8609    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -3.9161    2.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -4.5435    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 14 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 30 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 10 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 41 47  1  0
 47 48  1  0
 20  3  1  0
 21  6  1  0
 47  8  2  0
 35 12  1  0
 24 16  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  5 52  1  0
  5 53  1  0
  5 54  1  0
  7 55  1  0
  9 56  1  0
 11 57  1  0
 15 58  1  0
 17 59  1  0
 19 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 29 68  1  0
 31 69  1  0
 31 70  1  0
 34 71  1  0
 36 72  1  0
 36 73  1  0
 37 74  1  0
 37 75  1  0
 40 76  1  0
 42 77  1  0
 42 78  1  0
 43 79  1  0
 43 80  1  0
 46 81  1  0
 48 82  1  0
 48 83  1  0
 48 84  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      24.891 -28.859   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.938 -29.888   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.353 -29.111   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      27.122 -27.692   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      25.589 -27.432   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.981 -22.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.898 -23.393   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.565 -24.699   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      27.038 -24.413   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      27.353 -22.935   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.867 -26.126   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.493 -23.218   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.446 -22.189   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.031 -22.911   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      30.318 -24.439   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      31.741 -24.645   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.713 -22.212   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.513 -29.840   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.542 -28.792   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.819 -27.323   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      30.291 -27.664   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      30.031 -29.142   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.726 -29.864   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.518 -26.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.709 -20.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.261 -20.253   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.988 -18.737   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      22.539 -18.215   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      25.165 -17.744   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      23.376 -23.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.679 -20.666   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.114 -20.107   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      34.316 -21.071   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      33.348 -18.585   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      34.015 -22.981   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.981 -24.180   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.503 -23.943   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      37.058 -22.507   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      37.469 -25.143   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      23.373 -29.119   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.839 -30.563   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.728 -31.414   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.784 -31.356   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.063 -29.037   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.611 -30.476   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.131 -30.721   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      36.679 -32.160   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      37.103 -29.526   0.000  0.00  0.00           O+0
CONECT    1    2    5   40                                                  
CONECT    2    1    3   42                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1   11                                                  
CONECT    6    7   10   25                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   17                                                  
CONECT   11    5    8                                                       
CONECT   12   13   16   35                                                  
CONECT   13   12   14   31                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   12   24                                                  
CONECT   17   10   14                                                       
CONECT   18   19   22   43                                                  
CONECT   19   18   20   44                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23    3   22                                                       
CONECT   24   16   20                                                       
CONECT   25    6   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    7                                                            
CONECT   31   13   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   12   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    1   41                                                       
CONECT   41   40                                                            
CONECT   42    2                                                            
CONECT   43   18                                                            
CONECT   44   19   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0002242
HETATM    1  C1  UNL     1      -4.470  -5.974  -2.403  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.574  -5.253  -1.931  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.564  -4.408  -1.390  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.306  -4.908  -1.249  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.925  -6.280  -1.644  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.512  -3.912  -0.573  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.831  -3.898  -0.177  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.643  -2.795   0.184  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.523  -1.535  -0.330  1.00  0.00           N  
HETATM   10  C9  UNL     1       2.398  -0.836   0.418  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.517   0.575   0.425  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.647   1.546  -0.085  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.319   1.320  -0.176  1.00  0.00           N  
HETATM   14  C12 UNL     1      -0.341   2.271  -0.768  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.695   2.321  -0.952  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.565   1.235  -0.941  1.00  0.00           C  
HETATM   17  N3  UNL     1      -2.308  -0.059  -1.182  1.00  0.00           N  
HETATM   18  C15 UNL     1      -3.396  -0.762  -0.892  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.586  -2.122  -0.757  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.575  -3.112  -0.820  1.00  0.00           C  
HETATM   21  N4  UNL     1      -1.348  -2.848  -0.339  1.00  0.00           N  
HETATM   22  C18 UNL     1      -4.425   0.091  -0.446  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.836  -0.208  -0.027  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.887   1.414  -0.478  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.643   2.585   0.050  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.920   2.478   1.506  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.861   2.273   2.483  1.00  0.00           C  
HETATM   28  O1  UNL     1      -2.594   2.444   2.100  1.00  0.00           O  
HETATM   29  O2  UNL     1      -4.102   1.915   3.767  1.00  0.00           O  
HETATM   30  C24 UNL     1       0.686   3.276  -1.133  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.458   4.534  -1.882  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.239   5.549  -1.183  1.00  0.00           C  
HETATM   33  O3  UNL     1      -0.659   5.465   0.044  1.00  0.00           O  
HETATM   34  O4  UNL     1      -0.527   6.764  -1.757  1.00  0.00           O  
HETATM   35  C27 UNL     1       1.897   2.841  -0.696  1.00  0.00           C  
HETATM   36  C28 UNL     1       3.054   3.726  -0.879  1.00  0.00           C  
HETATM   37  C29 UNL     1       3.236   4.544   0.403  1.00  0.00           C  
HETATM   38  C30 UNL     1       4.221   5.683   0.186  1.00  0.00           C  
HETATM   39  O5  UNL     1       3.833   6.832  -0.020  1.00  0.00           O  
HETATM   40  O6  UNL     1       5.589   5.453   0.234  1.00  0.00           O  
HETATM   41  C31 UNL     1       3.063  -1.602   1.345  1.00  0.00           C  
HETATM   42  C32 UNL     1       4.144  -1.294   2.289  1.00  0.00           C  
HETATM   43  C33 UNL     1       5.458  -1.539   1.524  1.00  0.00           C  
HETATM   44  C34 UNL     1       6.671  -1.432   2.425  1.00  0.00           C  
HETATM   45  O7  UNL     1       6.498  -1.206   3.695  1.00  0.00           O  
HETATM   46  O8  UNL     1       7.845  -1.633   1.870  1.00  0.00           O  
HETATM   47  C35 UNL     1       2.565  -2.864   1.197  1.00  0.00           C  
HETATM   48  C36 UNL     1       3.018  -4.086   1.920  1.00  0.00           C  
HETATM   49  H1  UNL     1      -4.343  -7.050  -2.696  1.00  0.00           H  
HETATM   50  H2  UNL     1      -5.576  -5.745  -2.547  1.00  0.00           H  
HETATM   51  H3  UNL     1      -4.405  -4.133  -2.287  1.00  0.00           H  
HETATM   52  H4  UNL     1      -1.852  -6.907  -1.763  1.00  0.00           H  
HETATM   53  H5  UNL     1      -0.406  -6.701  -0.705  1.00  0.00           H  
HETATM   54  H6  UNL     1      -0.268  -6.382  -2.505  1.00  0.00           H  
HETATM   55  H7  UNL     1       1.262  -4.913  -0.157  1.00  0.00           H  
HETATM   56  H8  UNL     1       0.931  -1.191  -1.194  1.00  0.00           H  
HETATM   57  H9  UNL     1       3.450   1.038   0.754  1.00  0.00           H  
HETATM   58  H10 UNL     1      -2.054   3.290  -1.134  1.00  0.00           H  
HETATM   59  H11 UNL     1      -1.350  -0.472  -1.648  1.00  0.00           H  
HETATM   60  H12 UNL     1      -4.536  -2.632  -0.574  1.00  0.00           H  
HETATM   61  H13 UNL     1      -5.879  -0.441   1.009  1.00  0.00           H  
HETATM   62  H14 UNL     1      -6.426   0.717  -0.297  1.00  0.00           H  
HETATM   63  H15 UNL     1      -6.184  -0.963  -0.744  1.00  0.00           H  
HETATM   64  H16 UNL     1      -3.991   3.485  -0.300  1.00  0.00           H  
HETATM   65  H17 UNL     1      -5.581   2.721  -0.575  1.00  0.00           H  
HETATM   66  H18 UNL     1      -5.339   3.534   1.773  1.00  0.00           H  
HETATM   67  H19 UNL     1      -5.832   1.851   1.674  1.00  0.00           H  
HETATM   68  H20 UNL     1      -5.108   1.885   4.171  1.00  0.00           H  
HETATM   69  H21 UNL     1      -0.261   4.198  -2.732  1.00  0.00           H  
HETATM   70  H22 UNL     1       1.400   4.777  -2.427  1.00  0.00           H  
HETATM   71  H23 UNL     1      -0.171   6.975  -2.667  1.00  0.00           H  
HETATM   72  H24 UNL     1       3.106   4.324  -1.805  1.00  0.00           H  
HETATM   73  H25 UNL     1       3.909   2.975  -0.936  1.00  0.00           H  
HETATM   74  H26 UNL     1       2.210   4.982   0.667  1.00  0.00           H  
HETATM   75  H27 UNL     1       3.569   3.914   1.239  1.00  0.00           H  
HETATM   76  H28 UNL     1       5.907   4.870  -0.608  1.00  0.00           H  
HETATM   77  H29 UNL     1       4.225  -2.103   3.095  1.00  0.00           H  
HETATM   78  H30 UNL     1       4.069  -0.309   2.748  1.00  0.00           H  
HETATM   79  H31 UNL     1       5.600  -0.771   0.744  1.00  0.00           H  
HETATM   80  H32 UNL     1       5.424  -2.543   1.072  1.00  0.00           H  
HETATM   81  H33 UNL     1       8.780  -1.529   2.288  1.00  0.00           H  
HETATM   82  H34 UNL     1       2.180  -4.861   1.921  1.00  0.00           H  
HETATM   83  H35 UNL     1       3.414  -3.916   2.904  1.00  0.00           H  
HETATM   84  H36 UNL     1       3.869  -4.543   1.287  1.00  0.00           H  
CONECT    1    2    2   49   50
CONECT    2    3   51
CONECT    3    4    4   20
CONECT    4    5    6
CONECT    5   52   53   54
CONECT    6    7    7   21
CONECT    7    8   55
CONECT    8    9   47   47
CONECT    9   10   56
CONECT   10   11   41   41
CONECT   11   12   12   57
CONECT   12   13   35
CONECT   13   14   14
CONECT   14   15   30
CONECT   15   16   16   58
CONECT   16   17   24
CONECT   17   18   59
CONECT   18   19   19   22
CONECT   19   20   60
CONECT   20   21   21
CONECT   22   23   24   24
CONECT   23   61   62   63
CONECT   24   25
CONECT   25   26   64   65
CONECT   26   27   66   67
CONECT   27   28   28   29
CONECT   29   68
CONECT   30   31   35   35
CONECT   31   32   69   70
CONECT   32   33   33   34
CONECT   34   71
CONECT   35   36
CONECT   36   37   72   73
CONECT   37   38   74   75
CONECT   38   39   39   40
CONECT   40   76
CONECT   41   42   47
CONECT   42   43   77   78
CONECT   43   44   79   80
CONECT   44   45   45   46
CONECT   46   81
CONECT   47   48
CONECT   48   82   83   84
END

HMDB0002242
     RDKit          3D
Dehydroisocoproporphyrinogen
 84 88  0  0  0  0  0  0  0  0999 V2000
   -4.4700   -5.9735   -2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -5.2528   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -4.4079   -1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -4.9081   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -6.2797   -1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -3.9116   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -3.8982   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429   -2.7950    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -1.5351   -0.3300 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -0.8357    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    0.5754    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    1.5456   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    1.3205   -0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    2.2711   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    2.3214   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    1.2347   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -0.0591   -1.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961   -0.7616   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861   -2.1224   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -3.1118   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -2.8482   -0.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250    0.0912   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8355   -0.2080   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872    1.4141   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428    2.5853    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200    2.4778    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    2.2726    2.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    2.4441    2.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025    1.9149    3.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    3.2764   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    4.5339   -1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394    5.5492   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    5.4646    0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267    6.7642   -1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    2.8410   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    3.7264   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    4.5444    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    5.6825    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    6.8323   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887    5.4529    0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.6018    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -1.2941    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -1.5391    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715   -1.4324    2.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975   -1.2059    3.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8448   -1.6330    1.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -2.8641    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -4.0863    1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -7.0499   -2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -5.7453   -2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -4.1329   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -6.9074   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -6.7009   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -6.3820   -2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -4.9131   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -1.1906   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    1.0385    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    3.2903   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -0.4722   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356   -2.6324   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8794   -0.4408    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4255    0.7166   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1837   -0.9630   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    3.4846   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5806    2.7206   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390    3.5339    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321    1.8505    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079    1.8854    4.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    4.1978   -2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    4.7773   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    6.9753   -2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    4.3243   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091    2.9749   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    4.9817    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    3.9144    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075    4.8695   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.1027    3.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689   -0.3091    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003   -0.7711    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236   -2.5431    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7804   -1.5295    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -4.8609    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -3.9161    2.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -4.5435    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 14 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 30 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 10 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 41 47  1  0
 47 48  1  0
 20  3  1  0
 21  6  1  0
 47  8  2  0
 35 12  1  0
 24 16  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  5 52  1  0
  5 53  1  0
  5 54  1  0
  7 55  1  0
  9 56  1  0
 11 57  1  0
 15 58  1  0
 17 59  1  0
 19 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
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 26 67  1  0
 29 68  1  0
 31 69  1  0
 31 70  1  0
 34 71  1  0
 36 72  1  0
 36 73  1  0
 37 74  1  0
 37 75  1  0
 40 76  1  0
 42 77  1  0
 42 78  1  0
 43 79  1  0
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 46 81  1  0
 48 82  1  0
 48 83  1  0
 48 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(Carboxymethyl)-12-ethenyl-8,13,17-trimethyl-21H,23H-porphine-2,7,18-tripropanoate	HMDB
3-(Carboxymethyl)-12-ethenyl-8,13,17-trimethyl-21H,23H-porphine-2,7,18-tripropanoic acid	HMDB
Dehydroisocoproporphyrin	HMDB
3-[15,20-Bis(2-carboxyethyl)-19-(carboxymethyl)-10-ethenyl-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate	Generator, HMDB

Chemical Formula

C₃₆H₃₆N₄O₈

Average Molecular Weight

652.693

Monoisotopic Molecular Weight

652.253314148

IUPAC Name

3-[15,20-bis(2-carboxyethyl)-19-(carboxymethyl)-10-ethenyl-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid

Traditional Name

dehydroisocoproporphyrinogen

CAS Registry Number

86154-18-9

SMILES

CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4C=C)/C(CC(O)=O)=C3CCC(O)=O

InChI Identifier

InChI=1S/C36H36N4O8/c1-5-20-17(2)25-13-26-18(3)21(6-9-33(41)42)29(38-26)15-31-23(8-11-35(45)46)24(12-36(47)48)32(40-31)16-30-22(7-10-34(43)44)19(4)27(39-30)14-28(20)37-25/h5,13-16,38-39H,1,6-12H2,2-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-14-,29-15-,30-16-,31-15-,32-16-

InChI Key

JDRJCEDEXKHHDY-TXUIXYGZSA-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

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0002242)
Cell membrane (HMDB: HMDB0002242)

Source

Endogenous

Endogenous (HMDB: HMDB0002242)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	2.52	ALOGPS
logP	4.82	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	5.07	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	206.56 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	176.3 m³·mol⁻¹	ChemAxon
Polarizability	71.39 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	262.833	30932474
DeepCCS	[M-H]-	260.938	30932474
DeepCCS	[M-2H]-	294.78	30932474
DeepCCS	[M+Na]+	268.745	30932474
AllCCS	[M+H]+	251.0	32859911
AllCCS	[M+H-H2O]+	249.9	32859911
AllCCS	[M+NH4]+	251.9	32859911
AllCCS	[M+Na]+	252.2	32859911
AllCCS	[M-H]-	249.3	32859911
AllCCS	[M+Na-2H]-	252.1	32859911
AllCCS	[M+HCOO]-	255.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.13 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2684.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	218.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	238.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	196.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	354.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	750.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	745.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1571.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	707.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2028.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	529.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	502.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	260.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	197.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	21.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dehydroisocoproporphyrinogen	CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4C=C)/C(CC(O)=O)=C3CCC(O)=O	7172.3	Standard polar	33892256
Dehydroisocoproporphyrinogen	CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4C=C)/C(CC(O)=O)=C3CCC(O)=O	4081.0	Standard non polar	33892256
Dehydroisocoproporphyrinogen	CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4C=C)/C(CC(O)=O)=C3CCC(O)=O	6643.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dehydroisocoproporphyrinogen,1TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)[NH]3	5945.4	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,1TMS,isomer #2	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O)[NH]3	5945.3	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,1TMS,isomer #3	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O[Si](C)(C)C)=C4CCC(=O)O)[NH]3	5940.6	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,1TMS,isomer #4	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O[Si](C)(C)C)[NH]3	5947.5	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,1TMS,isomer #5	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O)[NH]3	5994.8	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,1TMS,isomer #6	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)N3[Si](C)(C)C	5996.0	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O)[NH]3	5828.4	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TMS,isomer #10	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O[Si](C)(C)C)=C4CCC(=O)O[Si](C)(C)C)[NH]3	5813.0	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TMS,isomer #11	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O[Si](C)(C)C)=C4CCC(=O)O)N3[Si](C)(C)C	5841.7	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TMS,isomer #12	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C4CCC(=O)O)[NH]3	5839.8	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TMS,isomer #13	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O[Si](C)(C)C)N3[Si](C)(C)C	5854.4	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TMS,isomer #14	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O[Si](C)(C)C)[NH]3	5853.7	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TMS,isomer #15	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O)N3[Si](C)(C)C	5937.8	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TMS,isomer #2	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O[Si](C)(C)C)=C4CCC(=O)O)[NH]3	5810.0	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TMS,isomer #3	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O[Si](C)(C)C)[NH]3	5830.1	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TMS,isomer #4	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)N3[Si](C)(C)C	5849.0	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TMS,isomer #5	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O)[NH]3	5853.7	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TMS,isomer #6	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C4CCC(=O)O)[NH]3	5809.8	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TMS,isomer #7	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O[Si](C)(C)C)[NH]3	5830.1	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TMS,isomer #8	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O)N3[Si](C)(C)C	5855.3	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TMS,isomer #9	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O)[NH]3	5847.6	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C4CCC(=O)O)[NH]3	5719.1	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #10	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O)N3[Si](C)(C)C	5819.7	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #11	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C4CCC(=O)O[Si](C)(C)C)[NH]3	5721.4	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #12	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C4CCC(=O)O)N3[Si](C)(C)C	5745.1	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #13	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C4CCC(=O)O)[NH]3	5745.0	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #14	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O[Si](C)(C)C)N3[Si](C)(C)C	5765.1	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #15	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O[Si](C)(C)C)[NH]3	5764.4	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #16	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O)N3[Si](C)(C)C	5819.7	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #17	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O[Si](C)(C)C)=C4CCC(=O)O[Si](C)(C)C)N3[Si](C)(C)C	5752.2	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #18	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C4CCC(=O)O[Si](C)(C)C)[NH]3	5754.6	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #19	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C4CCC(=O)O)N3[Si](C)(C)C	5817.3	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #2	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O[Si](C)(C)C)[NH]3	5740.8	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #20	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O[Si](C)(C)C)N3[Si](C)(C)C	5828.8	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #3	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O)N3[Si](C)(C)C	5758.1	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #4	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O)[NH]3	5758.3	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #5	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O[Si](C)(C)C)=C4CCC(=O)O[Si](C)(C)C)[NH]3	5722.2	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #6	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O[Si](C)(C)C)=C4CCC(=O)O)N3[Si](C)(C)C	5744.4	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #7	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C4CCC(=O)O)[NH]3	5746.8	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #8	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O[Si](C)(C)C)N3[Si](C)(C)C	5762.4	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,3TMS,isomer #9	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CC(=O)O)=C4CCC(=O)O[Si](C)(C)C)[NH]3	5766.4	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,1TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)[NH]3	6206.5	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,1TBDMS,isomer #2	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O)=C4CCC(=O)O)[NH]3	6206.2	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,1TBDMS,isomer #3	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C4CCC(=O)O)[NH]3	6192.1	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,1TBDMS,isomer #4	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]3	6208.0	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,1TBDMS,isomer #5	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(CC(=O)O)=C4CCC(=O)O)[NH]3	6204.6	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,1TBDMS,isomer #6	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)N3[Si](C)(C)C(C)(C)C	6206.8	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O)=C4CCC(=O)O)[NH]3	6254.3	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TBDMS,isomer #10	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]3	6247.6	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TBDMS,isomer #11	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C4CCC(=O)O)N3[Si](C)(C)C(C)(C)C	6268.7	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TBDMS,isomer #12	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C4CCC(=O)O)[NH]3	6267.5	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TBDMS,isomer #13	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	6277.9	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TBDMS,isomer #14	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(CC(=O)O)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]3	6276.9	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TBDMS,isomer #15	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(CC(=O)O)=C4CCC(=O)O)N3[Si](C)(C)C(C)(C)C	6333.3	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TBDMS,isomer #2	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C4CCC(=O)O)[NH]3	6243.8	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TBDMS,isomer #3	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]3	6255.3	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TBDMS,isomer #4	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)N3[Si](C)(C)C(C)(C)C	6273.9	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TBDMS,isomer #5	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(CC(=O)O)=C4CCC(=O)O)[NH]3	6280.0	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TBDMS,isomer #6	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C4CCC(=O)O)[NH]3	6243.4	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TBDMS,isomer #7	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]3	6255.3	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TBDMS,isomer #8	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O)=C4CCC(=O)O)N3[Si](C)(C)C(C)(C)C	6281.8	Semi standard non polar	33892256
Dehydroisocoproporphyrinogen,2TBDMS,isomer #9	C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(CC(=O)O)=C4CCC(=O)O)[NH]3	6271.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-1000089000-3f83ea58ba784c9d6a87	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisocoproporphyrinogen GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisocoproporphyrinogen 10V, Positive-QTOF	splash10-00kr-0000059000-c9d5ecf659f5ac44bc54	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisocoproporphyrinogen 20V, Positive-QTOF	splash10-000i-0000093000-2e12fe3121c26ad1cc0a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisocoproporphyrinogen 40V, Positive-QTOF	splash10-000t-0000090000-da57221b521ce0db10f9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisocoproporphyrinogen 10V, Negative-QTOF	splash10-0kar-0000039000-f7b0250dd03440b259f0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisocoproporphyrinogen 20V, Negative-QTOF	splash10-053i-1000089000-933a512fb7b50c1771e1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisocoproporphyrinogen 40V, Negative-QTOF	splash10-0a4r-7000095000-3dc3eb9f65e2fb262202	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisocoproporphyrinogen 10V, Negative-QTOF	splash10-0uei-0000039000-fe015ad281c66101ac6b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisocoproporphyrinogen 20V, Negative-QTOF	splash10-03dr-0000091000-2f54a38484aaa733e06e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisocoproporphyrinogen 40V, Negative-QTOF	splash10-03di-0000090000-29c890978b297f6d7825	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisocoproporphyrinogen 10V, Positive-QTOF	splash10-0f79-0000019000-fd940f0f168fbf194978	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisocoproporphyrinogen 20V, Positive-QTOF	splash10-002r-0000095000-75682e97f23b35e1015f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisocoproporphyrinogen 40V, Positive-QTOF	splash10-03du-1000091000-cb7cd87be697e2ca27e6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022925

KNApSAcK ID

Not Available

Chemspider ID

30776551

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6570

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Jackson AH, Rao KR, Smith SG: High-pressure-liquid-chromatographic analysis of tetracarboxylic porphyrins in hepatic porphyrias. Biochem J. 1982 Dec 1;207(3):599-603. [PubMed:7165714 ]
Kurlandzka A, Zoladek T, Rytka J, Labbe-Bois R: The alternative pathway of haem synthesis via dehydroisocoproporphyrinogen in mutants of Saccharomyces cerevisiae partially deficient in uroporphyrinogen decarboxylase activity. Biochem J. 1991 Jan 1;273(Pt 1):246-7. [PubMed:1989588 ]

Showing metabocard for Dehydroisocoproporphyrinogen (HMDB0002242)

MOL for HMDB0002242 (Dehydroisocoproporphyrinogen)

3D MOL for HMDB0002242 (Dehydroisocoproporphyrinogen)

3D SDF for HMDB0002242 (Dehydroisocoproporphyrinogen)

3D-SDF for HMDB0002242 (Dehydroisocoproporphyrinogen)

PDB for HMDB0002242 (Dehydroisocoproporphyrinogen)

3D PDB for HMDB0002242 (Dehydroisocoproporphyrinogen)

SMILES for HMDB0002242 (Dehydroisocoproporphyrinogen)

INCHI for HMDB0002242 (Dehydroisocoproporphyrinogen)

Structure for HMDB0002242 (Dehydroisocoproporphyrinogen)

3D Structure for HMDB0002242 (Dehydroisocoproporphyrinogen)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra