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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:15:25 UTC

Update Date

2021-09-26 23:06:04 UTC

HMDB ID

HMDB0253077

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hematoporphyrin

Description

Based on a literature review very few articles have been published on 3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-4-yl]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hematoporphyrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hematoporphyrin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112113152D          

 44 48  0  0  0  0            999 V2000
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1543    2.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1776    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7264   -0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -3.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -3.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END

HMDB0253077
     RDKit          3D
Hematoporphyrin
 82 86  0  0  0  0  0  0  0  0999 V2000
    2.7942    4.7022   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    3.2829   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037    2.2669   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    2.3149   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    1.7143    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.5765    1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    2.5118    1.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    3.4379    1.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    1.0564   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -0.2415   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -1.4345   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -1.5896   -0.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866   -2.8907    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -3.3437    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -2.5152    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -1.2981    1.4524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -0.8699    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    0.4555    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    1.6202    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    1.8318    1.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    2.9403    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    3.5186    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    2.8093   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    1.4664   -0.3139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    3.4634   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    4.7215   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    2.6488    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958    2.7818    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062    3.6126   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    3.2800    1.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847   -1.8669    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722   -1.7987    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -2.8838    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292   -4.1780   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -4.2272   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931   -5.2182    0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073   -3.6071   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6579   -2.7748   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0814   -2.5780    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4453   -2.9696   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367   -4.1054   -0.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -2.0005   -0.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5468   -0.3444   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3465    5.5095   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6596   -5.4574   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -2.6268   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809   -4.1894   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304   -1.4905    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600   -3.0583    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1748   -1.9463   -0.8471 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  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 17 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
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 37 39  2  0
 39 40  1  0
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 41 42  1  0
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 23  2  1  0
 24  9  1  0
 39 11  1  0
 33 15  2  0
 27 19  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  8 52  1  0
 10 53  1  0
 14 54  1  0
 16 55  1  0
 18 56  1  0
 20 57  1  0
 22 58  1  0
 26 59  1  0
 26 60  1  0
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 32 67  1  0
 32 68  1  0
 32 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 38 75  1  0
 38 76  1  0
 38 77  1  0
 40 78  1  0
 40 79  1  0
 41 80  1  0
 41 81  1  0
 44 82  1  0
M  END


  Mrv1652309112113152D          

 44 48  0  0  0  0            999 V2000
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    2.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -3.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -3.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253077

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C1=C(C)/C2=C/C3=C(C(C)O)C(C)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-

> <INCHI_KEY>
KFKRXESVMDBTNQ-AMPAVEGJSA-N

> <FORMULA>
C34H38N4O6

> <MOLECULAR_WEIGHT>
598.7

> <EXACT_MASS>
598.27913496

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
69.20188354382982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-9,14-bis(1-hydroxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
4.65878974453937

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.976140292663212

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.513183382238642

> <JCHEM_PKA_STRONGEST_BASIC>
4.937183483750812

> <JCHEM_POLAR_SURFACE_AREA>
172.42

> <JCHEM_REFRACTIVITY>
166.90800000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[20-(2-carboxyethyl)-9,14-bis(1-hydroxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253077
     RDKit          3D
Hematoporphyrin
 82 86  0  0  0  0  0  0  0  0999 V2000
    2.7942    4.7022   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    3.2829   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037    2.2669   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    2.3149   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    1.7143    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.5765    1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    2.5118    1.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    3.4379    1.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    1.0564   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -0.2415   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -1.4345   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -1.5896   -0.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866   -2.8907    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -3.3437    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -2.5152    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -1.2981    1.4524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -0.8699    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    0.4555    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    1.6202    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    1.8318    1.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    2.9403    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    3.5186    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    2.8093   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    1.4664   -0.3139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    3.4634   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    4.7215   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    2.6488    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958    2.7818    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062    3.6126   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    3.2800    1.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847   -1.8669    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722   -1.7987    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -2.8838    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292   -4.1780   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -4.2272   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931   -5.2182    0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073   -3.6071   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -5.0812    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -2.7748   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -3.1157   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814   -2.5780    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4453   -2.9696   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367   -4.1054   -0.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -2.0005   -0.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    4.9097   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    5.3857   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473    4.7378   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    3.3616   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    1.6841   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357    0.7401    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    1.5947    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223    3.8288    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -0.3444   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -4.4234    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -0.8068    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    0.5668    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    1.2740    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    4.5901   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    5.1751   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465    5.5095   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    4.5608   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5038    1.7449    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812    3.3018   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656    4.6838   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6518    3.5053   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460    4.2802    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8517   -1.0359    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7090   -1.3266   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9213   -2.7718    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -4.4613   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5715   -4.7680   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473   -4.9521   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152   -3.3196   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -6.0394    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041   -5.6369    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -5.2051    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -5.4574   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -2.6268   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809   -4.1894   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304   -1.4905    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600   -3.0583    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1748   -1.9463   -0.8471 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  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 17 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 13 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 23  2  1  0
 24  9  1  0
 39 11  1  0
 33 15  2  0
 27 19  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  8 52  1  0
 10 53  1  0
 14 54  1  0
 16 55  1  0
 18 56  1  0
 20 57  1  0
 22 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 38 75  1  0
 38 76  1  0
 38 77  1  0
 40 78  1  0
 40 79  1  0
 41 80  1  0
 41 81  1  0
 44 82  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.332  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -5.329   2.878   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.292   1.677   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.888   4.313   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.995   5.263   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.310   3.057   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.276   1.858   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.798   2.095   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.354   3.531   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.764   0.896   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.080  -5.317   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.358  -2.998   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.330  -1.804   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.850  -2.049   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.823  -0.854   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.399  -3.488   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.977  -5.375   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.761  -6.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.403  -5.956   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   14                                                       
CONECT   19   17   20                                                       
CONECT   20   19    2   21                                                  
CONECT   21   20    4                                                       
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   15                                                            
CONECT   26   12   27   33                                                  
CONECT   27   26   10   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   26                                                            
CONECT   34    8   35   37                                                  
CONECT   35   34    6   36                                                  
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    3   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0253077
HETATM    1  C1  UNL     1       2.794   4.702  -0.544  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.296   3.283  -0.490  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.104   2.267  -0.708  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.562   2.315  -1.018  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.275   1.714   0.199  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.964   2.576   1.367  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.837   2.512   1.906  1.00  0.00           O  
HETATM    8  O2  UNL     1       5.940   3.438   1.835  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.227   1.056  -0.593  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.585  -0.241  -0.784  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.995  -1.435  -0.412  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.726  -1.590  -0.048  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.487  -2.891   0.199  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.787  -3.344   0.617  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.876  -2.515   0.895  1.00  0.00           C  
HETATM   16  N2  UNL     1      -1.954  -1.298   1.452  1.00  0.00           N  
HETATM   17  C13 UNL     1      -3.223  -0.870   1.333  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.729   0.456   1.579  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.012   1.620   1.135  1.00  0.00           C  
HETATM   20  N3  UNL     1      -1.692   1.832   1.179  1.00  0.00           N  
HETATM   21  C16 UNL     1      -1.418   2.940   0.465  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.210   3.519   0.072  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.970   2.809  -0.238  1.00  0.00           C  
HETATM   24  N4  UNL     1       0.989   1.466  -0.314  1.00  0.00           N  
HETATM   25  C19 UNL     1      -2.632   3.463  -0.035  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.841   4.722  -0.826  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.609   2.649   0.379  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.096   2.782   0.162  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.506   3.613  -0.977  1.00  0.00           C  
HETATM   30  O3  UNL     1      -5.595   3.280   1.382  1.00  0.00           O  
HETATM   31  C24 UNL     1      -3.985  -1.867   0.694  1.00  0.00           C  
HETATM   32  C25 UNL     1      -5.472  -1.799   0.428  1.00  0.00           C  
HETATM   33  C26 UNL     1      -3.166  -2.884   0.417  1.00  0.00           C  
HETATM   34  C27 UNL     1      -3.529  -4.178  -0.223  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.779  -4.227  -0.992  1.00  0.00           C  
HETATM   36  O4  UNL     1      -3.493  -5.218   0.736  1.00  0.00           O  
HETATM   37  C29 UNL     1       1.707  -3.607  -0.028  1.00  0.00           C  
HETATM   38  C30 UNL     1       1.980  -5.081   0.109  1.00  0.00           C  
HETATM   39  C31 UNL     1       2.658  -2.775  -0.400  1.00  0.00           C  
HETATM   40  C32 UNL     1       4.056  -3.116  -0.751  1.00  0.00           C  
HETATM   41  C33 UNL     1       5.081  -2.578   0.197  1.00  0.00           C  
HETATM   42  C34 UNL     1       6.445  -2.970  -0.266  1.00  0.00           C  
HETATM   43  O5  UNL     1       6.937  -4.105  -0.071  1.00  0.00           O  
HETATM   44  O6  UNL     1       7.171  -2.000  -0.942  1.00  0.00           O  
HETATM   45  H1  UNL     1       3.030   4.910  -1.627  1.00  0.00           H  
HETATM   46  H2  UNL     1       2.032   5.386  -0.156  1.00  0.00           H  
HETATM   47  H3  UNL     1       3.747   4.738  -0.010  1.00  0.00           H  
HETATM   48  H4  UNL     1       4.844   3.362  -1.135  1.00  0.00           H  
HETATM   49  H5  UNL     1       4.832   1.684  -1.898  1.00  0.00           H  
HETATM   50  H6  UNL     1       4.736   0.740   0.399  1.00  0.00           H  
HETATM   51  H7  UNL     1       6.351   1.595   0.049  1.00  0.00           H  
HETATM   52  H8  UNL     1       6.622   3.829   1.171  1.00  0.00           H  
HETATM   53  H9  UNL     1       3.547  -0.344  -1.379  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.828  -4.423   0.677  1.00  0.00           H  
HETATM   55  H11 UNL     1      -1.109  -0.807   1.994  1.00  0.00           H  
HETATM   56  H12 UNL     1      -4.678   0.567   2.051  1.00  0.00           H  
HETATM   57  H13 UNL     1      -0.924   1.274   1.765  1.00  0.00           H  
HETATM   58  H14 UNL     1      -0.082   4.590  -0.053  1.00  0.00           H  
HETATM   59  H15 UNL     1      -1.804   5.175  -1.007  1.00  0.00           H  
HETATM   60  H16 UNL     1      -3.347   5.509  -0.238  1.00  0.00           H  
HETATM   61  H17 UNL     1      -3.213   4.561  -1.842  1.00  0.00           H  
HETATM   62  H18 UNL     1      -5.504   1.745   0.106  1.00  0.00           H  
HETATM   63  H19 UNL     1      -5.081   3.302  -1.954  1.00  0.00           H  
HETATM   64  H20 UNL     1      -5.366   4.684  -0.824  1.00  0.00           H  
HETATM   65  H21 UNL     1      -6.652   3.505  -1.048  1.00  0.00           H  
HETATM   66  H22 UNL     1      -5.546   4.280   1.349  1.00  0.00           H  
HETATM   67  H23 UNL     1      -5.852  -1.036   1.194  1.00  0.00           H  
HETATM   68  H24 UNL     1      -5.709  -1.327  -0.535  1.00  0.00           H  
HETATM   69  H25 UNL     1      -5.921  -2.772   0.635  1.00  0.00           H  
HETATM   70  H26 UNL     1      -2.683  -4.461  -0.930  1.00  0.00           H  
HETATM   71  H27 UNL     1      -5.571  -4.768  -0.401  1.00  0.00           H  
HETATM   72  H28 UNL     1      -4.647  -4.952  -1.891  1.00  0.00           H  
HETATM   73  H29 UNL     1      -5.115  -3.320  -1.491  1.00  0.00           H  
HETATM   74  H30 UNL     1      -3.909  -6.039   0.353  1.00  0.00           H  
HETATM   75  H31 UNL     1       1.004  -5.637   0.142  1.00  0.00           H  
HETATM   76  H32 UNL     1       2.436  -5.205   1.124  1.00  0.00           H  
HETATM   77  H33 UNL     1       2.660  -5.457  -0.652  1.00  0.00           H  
HETATM   78  H34 UNL     1       4.272  -2.627  -1.748  1.00  0.00           H  
HETATM   79  H35 UNL     1       4.181  -4.189  -0.948  1.00  0.00           H  
HETATM   80  H36 UNL     1       5.030  -1.491   0.331  1.00  0.00           H  
HETATM   81  H37 UNL     1       4.860  -3.058   1.191  1.00  0.00           H  
HETATM   82  H38 UNL     1       8.175  -1.946  -0.847  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3   23
CONECT    3    4    9
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7    7    8
CONECT    8   52
CONECT    9   10   10   24
CONECT   10   11   53
CONECT   11   12   12   39
CONECT   12   13
CONECT   13   14   14   37
CONECT   14   15   54
CONECT   15   16   33   33
CONECT   16   17   55
CONECT   17   18   31   31
CONECT   18   19   19   56
CONECT   19   20   27
CONECT   20   21   57
CONECT   21   22   22   25
CONECT   22   23   58
CONECT   23   24   24
CONECT   25   26   27   27
CONECT   26   59   60   61
CONECT   27   28
CONECT   28   29   30   62
CONECT   29   63   64   65
CONECT   30   66
CONECT   31   32   33
CONECT   32   67   68   69
CONECT   33   34
CONECT   34   35   36   70
CONECT   35   71   72   73
CONECT   36   74
CONECT   37   38   39   39
CONECT   38   75   76   77
CONECT   39   40
CONECT   40   41   78   79
CONECT   41   42   80   81
CONECT   42   43   43   44
CONECT   44   82
END

HMDB0253077
     RDKit          3D
Hematoporphyrin
 82 86  0  0  0  0  0  0  0  0999 V2000
    2.7942    4.7022   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    3.2829   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037    2.2669   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    2.3149   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    1.7143    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.5765    1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    2.5118    1.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    3.4379    1.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    1.0564   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -0.2415   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -1.4345   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -1.5896   -0.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866   -2.8907    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -3.3437    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -2.5152    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -1.2981    1.4524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -0.8699    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    0.4555    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    1.6202    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    1.8318    1.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    2.9403    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    3.5186    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    2.8093   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    1.4664   -0.3139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    3.4634   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    4.7215   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    2.6488    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958    2.7818    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062    3.6126   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    3.2800    1.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847   -1.8669    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722   -1.7987    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -2.8838    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292   -4.1780   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -4.2272   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931   -5.2182    0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073   -3.6071   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -5.0812    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -2.7748   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -3.1157   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814   -2.5780    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4453   -2.9696   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367   -4.1054   -0.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -2.0005   -0.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    4.9097   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    5.3857   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473    4.7378   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    3.3616   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    1.6841   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357    0.7401    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    1.5947    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223    3.8288    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -0.3444   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -4.4234    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -0.8068    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    0.5668    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    1.2740    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    4.5901   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    5.1751   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465    5.5095   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    4.5608   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5038    1.7449    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812    3.3018   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656    4.6838   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6518    3.5053   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460    4.2802    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8517   -1.0359    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7090   -1.3266   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9213   -2.7718    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -4.4613   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5715   -4.7680   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473   -4.9521   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152   -3.3196   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -6.0394    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041   -5.6369    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -5.2051    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -5.4574   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -2.6268   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809   -4.1894   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304   -1.4905    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600   -3.0583    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1748   -1.9463   -0.8471 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  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 17 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 13 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 23  2  1  0
 24  9  1  0
 39 11  1  0
 33 15  2  0
 27 19  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  8 52  1  0
 10 53  1  0
 14 54  1  0
 16 55  1  0
 18 56  1  0
 20 57  1  0
 22 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 38 75  1  0
 38 76  1  0
 38 77  1  0
 40 78  1  0
 40 79  1  0
 41 80  1  0
 41 81  1  0
 44 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[20-(2-Carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1,.1,.1,]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-4-yl]propanoate	Generator

Chemical Formula

C₃₄H₃₈N₄O₆

Average Molecular Weight

598.7

Monoisotopic Molecular Weight

598.27913496

IUPAC Name

3-[20-(2-carboxyethyl)-9,14-bis(1-hydroxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(O)C1=C(C)/C2=C/C3=C(C(C)O)C(C)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C

InChI Identifier

InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-

InChI Key

KFKRXESVMDBTNQ-AMPAVEGJSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	2.74	ALOGPS
logP	4.66	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	172.42 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	166.91 m³·mol⁻¹	ChemAxon
Polarizability	69.2 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]+	258.141	30932474
DeepCCS	[M-H]-	256.246	30932474
DeepCCS	[M-2H]-	289.626	30932474
DeepCCS	[M+Na]+	263.762	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hematoporphyrin	CC(O)C1=C(C)/C2=C/C3=C(C(C)O)C(C)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C	6080.8	Standard polar	33892256
Hematoporphyrin	CC(O)C1=C(C)/C2=C/C3=C(C(C)O)C(C)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C	3599.6	Standard non polar	33892256
Hematoporphyrin	CC(O)C1=C(C)/C2=C/C3=C(C(C)O)C(C)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C	6041.3	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 - Hematoporphyrin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hematoporphyrin 20V, Positive-QTOF	splash10-0002-0000090000-d8c10d98c488d5fc84ba	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hematoporphyrin 30V, Positive-QTOF	splash10-0002-0000090000-fb3fcc7173ca89273ee8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hematoporphyrin 40V, Positive-QTOF	splash10-0002-0000190000-03da8e1796736b8190c2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hematoporphyrin 50V, Positive-QTOF	splash10-0w2j-0001960000-869e6116b60d1736ee8e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hematoporphyrin 10V, Positive-QTOF	splash10-0002-0000090000-553fe0e05e224d07b099	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin 10V, Positive-QTOF	splash10-000t-0000090000-f6135f63ebb2dc4f9194	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin 20V, Positive-QTOF	splash10-03e9-0000090000-1784a0dcbfe7ec7c54e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin 40V, Positive-QTOF	splash10-00kr-0000090000-3cde7780a8212022b22d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin 10V, Negative-QTOF	splash10-000i-0000090000-e8fd8be7ef6f74e55368	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin 20V, Negative-QTOF	splash10-000i-0000090000-21c515e45fb99d724f89	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin 40V, Negative-QTOF	splash10-0a4r-0000190000-6928d1d80ea19b621fb0	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10632

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Hematoporphyrin (HMDB0253077)

MOL for HMDB0253077 (Hematoporphyrin)

3D MOL for HMDB0253077 (Hematoporphyrin)

3D SDF for HMDB0253077 (Hematoporphyrin)

3D-SDF for HMDB0253077 (Hematoporphyrin)

PDB for HMDB0253077 (Hematoporphyrin)

3D PDB for HMDB0253077 (Hematoporphyrin)

SMILES for HMDB0253077 (Hematoporphyrin)

INCHI for HMDB0253077 (Hematoporphyrin)

Structure for HMDB0253077 (Hematoporphyrin)

3D Structure for HMDB0253077 (Hematoporphyrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra