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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2020-02-26 21:22:35 UTC

HMDB ID

HMDB0000780

Secondary Accession Numbers

HMDB00780

Metabolite Identification

Common Name

Porphinehexacarboxylic acid

Description

Porphinehexacarboxylic acid 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. Porphinehexacarboxylic acid 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 porphinehexacarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Porphinehexacarboxylic acid.

Structure

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


  Mrv1652305231920082D          

 54 58  0  0  0  0            999 V2000
    8.6052   -5.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7841   -5.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3044   -4.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459   -3.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -4.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3844   -6.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8952   -6.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7117   -6.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2225   -7.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0173   -5.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6895   -6.9532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876   -8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861   -7.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2385   -9.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861   -8.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -9.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2634   -6.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1911   -7.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876   -6.9532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6895   -8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719   -7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5386   -9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -6.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1911   -8.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011   -7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5386   -5.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050   -6.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9882   -9.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9882   -5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849   -9.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5680   -6.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050   -9.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849   -5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5672   -9.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9511  -10.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659  -10.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3893   -9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7410  -10.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5404  -10.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8714  -10.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0292   -9.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8862   -4.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5279   -5.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0144   -3.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8321   -5.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823   -6.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094   -5.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055   -7.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6891   -9.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752   -8.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593   -8.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455   -8.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574   -9.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
 23 11  2  0  0  0  0
 24 12  2  0  0  0  0
 14 12  1  0  0  0  0
 21 13  2  0  0  0  0
 27 13  1  0  0  0  0
 22 14  2  0  0  0  0
 28 14  1  0  0  0  0
 21 15  1  0  0  0  0
 20 15  1  0  0  0  0
 32 15  2  0  0  0  0
 20 16  1  0  0  0  0
 22 16  1  0  0  0  0
 30 16  2  0  0  0  0
 26 17  2  0  0  0  0
 19 17  1  0  0  0  0
 29 17  1  0  0  0  0
 19 18  1  0  0  0  0
 25 18  2  0  0  0  0
 31 18  1  0  0  0  0
 26 23  1  0  0  0  0
 33 23  1  0  0  0  0
 25 24  1  0  0  0  0
 34 24  1  0  0  0  0
 33 27  2  0  0  0  0
 34 28  2  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 35 30  1  0  0  0  0
 36 28  1  0  0  0  0
 37 34  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  2  0  0  0  0
  6 31  1  0  0  0  0
  1 33  1  0  0  0  0
 42 29  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 43  2  0  0  0  0
 46 27  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 47  2  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 52  2  0  0  0  0
 32 50  1  0  0  0  0
M  END

HMDB0000780
     RDKit          3D
Porphinehexacarboxylic acid
 92 96  0  0  0  0  0  0  0  0999 V2000
   -1.5913   -6.1235   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716   -4.6401    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -3.9002    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -4.4125   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295   -4.3623    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110   -4.8583    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6844   -5.2318   -0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2234   -4.9037    1.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569   -2.5460    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -1.3173    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -0.0464    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    0.2997   -0.4909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    1.6371   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    2.4975   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    2.3401   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    1.1368   -0.6001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.1550   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    0.0014   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -1.2341    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791   -1.8997   -0.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -3.0060    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -4.0157    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -3.7888    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -2.5448    0.4023 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -3.0433    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -4.0662    2.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -1.9419    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593   -1.6382    2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978   -2.0707    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -1.8134    2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6742   -2.6734    2.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115   -0.6787    1.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    2.4743   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    2.8467   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    4.1260   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865    5.1738   -1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    4.2388   -3.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    3.2152   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    4.6073   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    5.6558   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    5.5188   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    4.8404    0.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571    6.1585   -0.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    2.1723   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    3.6164    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    4.1251   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631    3.4222   -2.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    5.4431   -1.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    1.1010    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    1.1985    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665    0.7528   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    1.5097   -1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225    1.0536   -2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3121    2.7062   -1.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -6.4923   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883   -6.6415    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -6.3405   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514   -3.6686   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541   -5.4197   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773   -5.1209    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -3.4219    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322   -4.0018    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -1.4537    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -0.3910   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    3.4338   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    0.1577   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817   -1.6195   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -5.0644    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -4.9192    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -4.3588    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519   -3.5738    3.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -0.5354    2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -2.1345    2.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703   -3.1684    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472   -1.5650    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886    0.2583    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    2.0283   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    2.6016   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214    3.7535   -3.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    4.5725   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    4.8692   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    5.6849   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    6.6667   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242    7.0282   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    4.2063    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    3.7139    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    6.0324   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    2.1907    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870    0.5070    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275   -0.3136   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5940    0.8696    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532    3.3628   -0.6317 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  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
 29 30  1  0
 30 31  2  0
 30 32  1  0
 17 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 33 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
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 13 44  2  0
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 50 51  1  0
 51 52  1  0
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 52 54  1  0
 23  2  1  0
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 49 11  2  0
 38 15  1  0
 27 19  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
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  5 60  1  0
  5 61  1  0
  8 62  1  0
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 28 73  1  0
 29 74  1  0
 29 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 37 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 40 83  1  0
 43 84  1  0
 45 85  1  0
 45 86  1  0
 48 87  1  0
 50 88  1  0
 50 89  1  0
 51 90  1  0
 51 91  1  0
 54 92  1  0
M  END


  Mrv1652305231920082D          

 54 58  0  0  0  0            999 V2000
    8.6052   -5.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7841   -5.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3044   -4.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459   -3.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -4.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3844   -6.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8952   -6.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7117   -6.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2225   -7.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0173   -5.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6895   -6.9532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876   -8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861   -7.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2385   -9.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861   -8.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -9.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2634   -6.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1911   -7.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876   -6.9532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6895   -8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719   -7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5386   -9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -6.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1911   -8.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011   -7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5386   -5.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050   -6.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9882   -9.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9882   -5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849   -9.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5680   -6.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050   -9.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849   -5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5672   -9.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9511  -10.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659  -10.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3893   -9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7410  -10.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5404  -10.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8714  -10.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0292   -9.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8862   -4.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5279   -5.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0144   -3.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8321   -5.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823   -6.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094   -5.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055   -7.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6891   -9.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752   -8.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593   -8.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455   -8.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574   -9.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
 23 11  2  0  0  0  0
 24 12  2  0  0  0  0
 14 12  1  0  0  0  0
 21 13  2  0  0  0  0
 27 13  1  0  0  0  0
 22 14  2  0  0  0  0
 28 14  1  0  0  0  0
 21 15  1  0  0  0  0
 20 15  1  0  0  0  0
 32 15  2  0  0  0  0
 20 16  1  0  0  0  0
 22 16  1  0  0  0  0
 30 16  2  0  0  0  0
 26 17  2  0  0  0  0
 19 17  1  0  0  0  0
 29 17  1  0  0  0  0
 19 18  1  0  0  0  0
 25 18  2  0  0  0  0
 31 18  1  0  0  0  0
 26 23  1  0  0  0  0
 33 23  1  0  0  0  0
 25 24  1  0  0  0  0
 34 24  1  0  0  0  0
 33 27  2  0  0  0  0
 34 28  2  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 35 30  1  0  0  0  0
 36 28  1  0  0  0  0
 37 34  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  2  0  0  0  0
  6 31  1  0  0  0  0
  1 33  1  0  0  0  0
 42 29  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 43  2  0  0  0  0
 46 27  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 47  2  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 52  2  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000780

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H38N4O12/c1-17-19(3-7-33(43)44)27-14-29-21(5-9-35(47)48)24(12-38(53)54)32(41-29)16-30-22(6-10-36(49)50)23(11-37(51)52)31(42-30)15-28-20(4-8-34(45)46)18(2)26(40-28)13-25(17)39-27/h13-16,40-41H,3-12H2,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-

> <INCHI_KEY>
VQFYONCZECTVOH-JWLKGTHFSA-N

> <FORMULA>
C38H38N4O12

> <MOLECULAR_WEIGHT>
742.7279

> <EXACT_MASS>
742.2486227

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
79.3118065870309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,15,19-tris(2-carboxyethyl)-5,20-bis(carboxymethyl)-10,14-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.665003138708111

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
3.6380170453894944

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.261611196134983

> <JCHEM_PKA_STRONGEST_BASIC>
5.214249596482152

> <JCHEM_POLAR_SURFACE_AREA>
281.1599999999999

> <JCHEM_REFRACTIVITY>
188.78860000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[9,15,19-tris(2-carboxyethyl)-5,20-bis(carboxymethyl)-10,14-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000780
     RDKit          3D
Porphinehexacarboxylic acid
 92 96  0  0  0  0  0  0  0  0999 V2000
   -1.5913   -6.1235   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716   -4.6401    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -3.9002    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -4.4125   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295   -4.3623    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110   -4.8583    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6844   -5.2318   -0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2234   -4.9037    1.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569   -2.5460    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -1.3173    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -0.0464    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    0.2997   -0.4909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    1.6371   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    2.4975   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    2.3401   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    1.1368   -0.6001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.1550   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    0.0014   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -1.2341    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791   -1.8997   -0.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -3.0060    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -4.0157    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -3.7888    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -2.5448    0.4023 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -3.0433    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -4.0662    2.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -1.9419    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593   -1.6382    2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978   -2.0707    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -1.8134    2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6742   -2.6734    2.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115   -0.6787    1.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    2.4743   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    2.8467   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    4.1260   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865    5.1738   -1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    4.2388   -3.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    3.2152   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    4.6073   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    5.6558   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    5.5188   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    4.8404    0.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571    6.1585   -0.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    2.1723   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    3.6164    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    4.1251   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631    3.4222   -2.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    5.4431   -1.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    1.1010    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    1.1985    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665    0.7528   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    1.5097   -1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225    1.0536   -2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3121    2.7062   -1.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -6.4923   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883   -6.6415    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -6.3405   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514   -3.6686   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541   -5.4197   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773   -5.1209    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -3.4219    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322   -4.0018    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -1.4537    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -0.3910   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    3.4338   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    0.1577   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817   -1.6195   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -5.0644    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -4.9192    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -4.3588    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519   -3.5738    3.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -0.5354    2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -2.1345    2.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703   -3.1684    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472   -1.5650    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886    0.2583    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    2.0283   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    2.6016   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214    3.7535   -3.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    4.5725   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    4.8692   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    5.6849   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    6.6667   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242    7.0282   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    4.2063    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    3.7139    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    6.0324   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    2.1907    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870    0.5070    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275   -0.3136   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5940    0.8696    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532    3.3628   -0.6317 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  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
 29 30  1  0
 30 31  2  0
 30 32  1  0
 17 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 33 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 13 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 44 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 23  2  1  0
 24  9  1  0
 49 11  2  0
 38 15  1  0
 27 19  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  8 62  1  0
 10 63  1  0
 12 64  1  0
 14 65  1  0
 18 66  1  0
 20 67  1  0
 22 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 37 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 40 83  1  0
 43 84  1  0
 45 85  1  0
 45 86  1  0
 48 87  1  0
 50 88  1  0
 50 89  1  0
 51 90  1  0
 51 91  1  0
 54 92  1  0
M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0      16.063  -9.500   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.530  -9.649   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.635  -8.396   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.272  -6.994   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      12.102  -8.545   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      24.984 -11.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.938 -12.847   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.462 -12.626   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      28.415 -13.835   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      28.032 -11.195   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      18.087 -12.979   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      21.257 -16.110   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      16.587 -13.188   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.979 -17.649   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.587 -15.878   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.358 -17.649   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.025 -11.464   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.757 -13.188   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      21.257 -12.979   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      18.087 -16.110   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      15.814 -14.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.672 -18.422   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.358 -11.464   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.757 -15.878   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.522 -14.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.672 -10.691   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.876 -11.858   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.378 -18.360   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.378 -10.753   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.958 -18.360   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.460 -11.858   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.876 -17.255   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.958 -10.753   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.459 -17.251   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.709 -19.880   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.270 -19.616   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.993 -17.379   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.650 -18.772   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.142 -18.959   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      27.760 -20.370   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      28.055 -17.719   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      22.617  -9.231   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.054  -8.678   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      25.252  -9.646   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      24.294  -7.157   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.620 -10.968   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.220 -11.610   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.964 -10.719   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.077 -13.143   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.353 -17.483   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.394 -16.278   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.871 -16.507   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.912 -15.302   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      11.307 -17.940   0.000  0.00  0.00           O+0
CONECT    1    2   33                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    7   31                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11   13   23                                                       
CONECT   12   24   14                                                       
CONECT   13   11   21   27                                                  
CONECT   14   12   22   28                                                  
CONECT   15   21   20   32                                                  
CONECT   16   20   22   30                                                  
CONECT   17   26   19   29                                                  
CONECT   18   19   25   31                                                  
CONECT   19   17   18                                                       
CONECT   20   15   16                                                       
CONECT   21   13   15                                                       
CONECT   22   14   16                                                       
CONECT   23   11   26   33                                                  
CONECT   24   12   25   34                                                  
CONECT   25   18   24                                                       
CONECT   26   17   23                                                       
CONECT   27   13   33   46                                                  
CONECT   28   14   34   36                                                  
CONECT   29   17   31   42                                                  
CONECT   30   16   32   35                                                  
CONECT   31   18   29    6                                                  
CONECT   32   15   30   50                                                  
CONECT   33   23   27    1                                                  
CONECT   34   24   28   37                                                  
CONECT   35   30                                                            
CONECT   36   28                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   29   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   27   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   51   32                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

COMPND    HMDB0000780
HETATM    1  C1  UNL     1      -1.591  -6.124  -0.239  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.572  -4.640   0.009  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.696  -3.900   0.045  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.085  -4.412  -0.168  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.929  -4.362   1.072  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.311  -4.858   0.805  1.00  0.00           C  
HETATM    7  O1  UNL     1      -6.684  -5.232  -0.322  1.00  0.00           O  
HETATM    8  O2  UNL     1      -7.223  -4.904   1.872  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.257  -2.546   0.298  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.900  -1.317   0.411  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.396  -0.046   0.059  1.00  0.00           C  
HETATM   12  N1  UNL     1      -1.226   0.300  -0.491  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.203   1.637  -0.591  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.204   2.498  -1.082  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.181   2.340  -1.003  1.00  0.00           C  
HETATM   16  N2  UNL     1       1.665   1.137  -0.600  1.00  0.00           N  
HETATM   17  C13 UNL     1       2.989   1.155  -0.637  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.714   0.001  -0.273  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.137  -1.234   0.048  1.00  0.00           C  
HETATM   20  N3  UNL     1       2.079  -1.900  -0.454  1.00  0.00           N  
HETATM   21  C16 UNL     1       1.917  -3.006   0.299  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.950  -4.016   0.302  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.440  -3.789   0.235  1.00  0.00           C  
HETATM   24  N4  UNL     1      -0.895  -2.545   0.402  1.00  0.00           N  
HETATM   25  C19 UNL     1       2.912  -3.043   1.297  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.189  -4.066   2.361  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.674  -1.942   1.146  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.859  -1.638   2.012  1.00  0.00           C  
HETATM   29  C23 UNL     1       6.098  -2.071   1.278  1.00  0.00           C  
HETATM   30  C24 UNL     1       7.329  -1.813   2.083  1.00  0.00           C  
HETATM   31  O3  UNL     1       7.674  -2.673   2.927  1.00  0.00           O  
HETATM   32  O4  UNL     1       8.112  -0.679   1.951  1.00  0.00           O  
HETATM   33  C25 UNL     1       3.398   2.474  -1.100  1.00  0.00           C  
HETATM   34  C26 UNL     1       4.807   2.847  -1.272  1.00  0.00           C  
HETATM   35  C27 UNL     1       5.149   4.126  -1.785  1.00  0.00           C  
HETATM   36  O5  UNL     1       5.186   5.174  -1.118  1.00  0.00           O  
HETATM   37  O6  UNL     1       5.482   4.239  -3.156  1.00  0.00           O  
HETATM   38  C28 UNL     1       2.306   3.215  -1.328  1.00  0.00           C  
HETATM   39  C29 UNL     1       2.222   4.607  -1.856  1.00  0.00           C  
HETATM   40  C30 UNL     1       1.933   5.656  -0.835  1.00  0.00           C  
HETATM   41  C31 UNL     1       0.672   5.519  -0.088  1.00  0.00           C  
HETATM   42  O7  UNL     1       0.571   4.840   0.972  1.00  0.00           O  
HETATM   43  O8  UNL     1      -0.457   6.159  -0.560  1.00  0.00           O  
HETATM   44  C32 UNL     1      -2.405   2.172  -0.092  1.00  0.00           C  
HETATM   45  C33 UNL     1      -2.816   3.616   0.010  1.00  0.00           C  
HETATM   46  C34 UNL     1      -3.156   4.125  -1.320  1.00  0.00           C  
HETATM   47  O9  UNL     1      -3.063   3.422  -2.365  1.00  0.00           O  
HETATM   48  O10 UNL     1      -3.610   5.443  -1.509  1.00  0.00           O  
HETATM   49  C35 UNL     1      -3.168   1.101   0.323  1.00  0.00           C  
HETATM   50  C36 UNL     1      -4.533   1.198   0.948  1.00  0.00           C  
HETATM   51  C37 UNL     1      -5.567   0.753  -0.047  1.00  0.00           C  
HETATM   52  C38 UNL     1      -5.576   1.510  -1.314  1.00  0.00           C  
HETATM   53  O11 UNL     1      -4.922   1.054  -2.273  1.00  0.00           O  
HETATM   54  O12 UNL     1      -6.312   2.706  -1.400  1.00  0.00           O  
HETATM   55  H1  UNL     1      -0.543  -6.492  -0.294  1.00  0.00           H  
HETATM   56  H2  UNL     1      -2.088  -6.642   0.578  1.00  0.00           H  
HETATM   57  H3  UNL     1      -2.103  -6.341  -1.221  1.00  0.00           H  
HETATM   58  H4  UNL     1      -4.551  -3.669  -0.877  1.00  0.00           H  
HETATM   59  H5  UNL     1      -4.054  -5.420  -0.575  1.00  0.00           H  
HETATM   60  H6  UNL     1      -4.477  -5.121   1.779  1.00  0.00           H  
HETATM   61  H7  UNL     1      -4.925  -3.422   1.620  1.00  0.00           H  
HETATM   62  H8  UNL     1      -7.632  -4.002   2.164  1.00  0.00           H  
HETATM   63  H9  UNL     1      -3.890  -1.454   0.836  1.00  0.00           H  
HETATM   64  H10 UNL     1      -0.418  -0.391  -0.831  1.00  0.00           H  
HETATM   65  H11 UNL     1      -0.475   3.434  -1.610  1.00  0.00           H  
HETATM   66  H12 UNL     1       4.787   0.158  -0.243  1.00  0.00           H  
HETATM   67  H13 UNL     1       1.482  -1.620  -1.353  1.00  0.00           H  
HETATM   68  H14 UNL     1       1.200  -5.064   0.383  1.00  0.00           H  
HETATM   69  H15 UNL     1       2.512  -4.919   2.307  1.00  0.00           H  
HETATM   70  H16 UNL     1       4.278  -4.359   2.316  1.00  0.00           H  
HETATM   71  H17 UNL     1       3.052  -3.574   3.344  1.00  0.00           H  
HETATM   72  H18 UNL     1       4.877  -0.535   2.203  1.00  0.00           H  
HETATM   73  H19 UNL     1       4.729  -2.135   2.966  1.00  0.00           H  
HETATM   74  H20 UNL     1       6.070  -3.168   1.048  1.00  0.00           H  
HETATM   75  H21 UNL     1       6.247  -1.565   0.311  1.00  0.00           H  
HETATM   76  H22 UNL     1       7.789   0.258   2.193  1.00  0.00           H  
HETATM   77  H23 UNL     1       5.245   2.028  -1.938  1.00  0.00           H  
HETATM   78  H24 UNL     1       5.329   2.602  -0.279  1.00  0.00           H  
HETATM   79  H25 UNL     1       4.821   3.753  -3.779  1.00  0.00           H  
HETATM   80  H26 UNL     1       1.250   4.572  -2.486  1.00  0.00           H  
HETATM   81  H27 UNL     1       2.965   4.869  -2.599  1.00  0.00           H  
HETATM   82  H28 UNL     1       2.749   5.685  -0.044  1.00  0.00           H  
HETATM   83  H29 UNL     1       1.993   6.667  -1.301  1.00  0.00           H  
HETATM   84  H30 UNL     1      -0.824   7.028  -0.204  1.00  0.00           H  
HETATM   85  H31 UNL     1      -2.023   4.206   0.517  1.00  0.00           H  
HETATM   86  H32 UNL     1      -3.722   3.714   0.636  1.00  0.00           H  
HETATM   87  H33 UNL     1      -3.075   6.032  -2.129  1.00  0.00           H  
HETATM   88  H34 UNL     1      -4.716   2.191   1.349  1.00  0.00           H  
HETATM   89  H35 UNL     1      -4.587   0.507   1.830  1.00  0.00           H  
HETATM   90  H36 UNL     1      -5.528  -0.314  -0.318  1.00  0.00           H  
HETATM   91  H37 UNL     1      -6.594   0.870   0.445  1.00  0.00           H  
HETATM   92  H38 UNL     1      -6.153   3.363  -0.632  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    3   23
CONECT    3    4    9
CONECT    4    5   58   59
CONECT    5    6   60   61
CONECT    6    7    7    8
CONECT    8   62
CONECT    9   10   10   24
CONECT   10   11   63
CONECT   11   12   49   49
CONECT   12   13   64
CONECT   13   14   44   44
CONECT   14   15   15   65
CONECT   15   16   38
CONECT   16   17   17
CONECT   17   18   33
CONECT   18   19   19   66
CONECT   19   20   27
CONECT   20   21   67
CONECT   21   22   22   25
CONECT   22   23   68
CONECT   23   24   24
CONECT   25   26   27   27
CONECT   26   69   70   71
CONECT   27   28
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31   31   32
CONECT   32   76
CONECT   33   34   38   38
CONECT   34   35   77   78
CONECT   35   36   36   37
CONECT   37   79
CONECT   38   39
CONECT   39   40   80   81
CONECT   40   41   82   83
CONECT   41   42   42   43
CONECT   43   84
CONECT   44   45   49
CONECT   45   46   85   86
CONECT   46   47   47   48
CONECT   48   87
CONECT   49   50
CONECT   50   51   88   89
CONECT   51   52   90   91
CONECT   52   53   53   54
CONECT   54   92
END

HMDB0000780
     RDKit          3D
Porphinehexacarboxylic acid
 92 96  0  0  0  0  0  0  0  0999 V2000
   -1.5913   -6.1235   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716   -4.6401    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -3.9002    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -4.4125   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295   -4.3623    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110   -4.8583    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6844   -5.2318   -0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2234   -4.9037    1.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569   -2.5460    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -1.3173    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -0.0464    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    0.2997   -0.4909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    1.6371   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    2.4975   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    2.3401   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    1.1368   -0.6001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.1550   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    0.0014   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -1.2341    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791   -1.8997   -0.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -3.0060    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -4.0157    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -3.7888    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -2.5448    0.4023 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -3.0433    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -4.0662    2.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -1.9419    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593   -1.6382    2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978   -2.0707    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -1.8134    2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6742   -2.6734    2.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115   -0.6787    1.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    2.4743   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    2.8467   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    4.1260   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865    5.1738   -1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    4.2388   -3.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    3.2152   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    4.6073   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    5.6558   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    5.5188   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    4.8404    0.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571    6.1585   -0.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    2.1723   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    3.6164    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    4.1251   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631    3.4222   -2.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    5.4431   -1.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    1.1010    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    1.1985    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665    0.7528   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    1.5097   -1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225    1.0536   -2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3121    2.7062   -1.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -6.4923   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883   -6.6415    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -6.3405   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514   -3.6686   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541   -5.4197   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773   -5.1209    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -3.4219    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322   -4.0018    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -1.4537    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -0.3910   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    3.4338   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    0.1577   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817   -1.6195   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -5.0644    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -4.9192    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -4.3588    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519   -3.5738    3.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -0.5354    2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -2.1345    2.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703   -3.1684    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472   -1.5650    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886    0.2583    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    2.0283   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    2.6016   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214    3.7535   -3.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    4.5725   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    4.8692   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    5.6849   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    6.6667   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242    7.0282   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    4.2063    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    3.7139    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    6.0324   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    2.1907    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870    0.5070    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275   -0.3136   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5940    0.8696    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532    3.3628   -0.6317 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  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
 29 30  1  0
 30 31  2  0
 30 32  1  0
 17 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 33 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 13 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 44 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 23  2  1  0
 24  9  1  0
 49 11  2  0
 38 15  1  0
 27 19  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  8 62  1  0
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 12 64  1  0
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 28 72  1  0
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 37 79  1  0
 39 80  1  0
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 40 83  1  0
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 50 89  1  0
 51 90  1  0
 51 91  1  0
 54 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Porphinehexacarboxylate	Generator
21H,23H-Porphinehexacarboxylate	HMDB
21H,23H-Porphinehexacarboxylic acid	HMDB
3,8-Bis(carboxymethyl)-13,17-dimethyl-2,7,12,18-porphinetetrapropionate	HMDB
3,8-Bis(carboxymethyl)-13,17-dimethyl-2,7,12,18-porphinetetrapropionic acid	HMDB
3-[10,15,20-Tris(2-carboxyethyl)-14,19-bis(carboxymethyl)-5,9-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoate	HMDB

Chemical Formula

C₃₈H₃₈N₄O₁₂

Average Molecular Weight

742.7279

Monoisotopic Molecular Weight

742.2486227

IUPAC Name

3-[9,15,19-tris(2-carboxyethyl)-5,20-bis(carboxymethyl)-10,14-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

28100-67-6

SMILES

CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O

InChI Identifier

InChI=1S/C38H38N4O12/c1-17-19(3-7-33(43)44)27-14-29-21(5-9-35(47)48)24(12-38(53)54)32(41-29)16-30-22(6-10-36(49)50)23(11-37(51)52)31(42-30)15-28-20(4-8-34(45)46)18(2)26(40-28)13-25(17)39-27/h13-16,40-41H,3-12H2,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-

InChI Key

VQFYONCZECTVOH-JWLKGTHFSA-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

Cell membrane (HMDB: HMDB0000780)

Cellular substructure

Membrane (HMDB: HMDB0000780)

Source

Endogenous

Endogenous (HMDB: HMDB0000780)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	0.032 g/L	ALOGPS
logP	1.47	ALOGPS
logP	2.67	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	5.21	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	281.16 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	188.79 m³·mol⁻¹	ChemAxon
Polarizability	79.31 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
AllCCS	[M+H]+	263.54	32859911
AllCCS	[M-H]-	264.21	32859911
DeepCCS	[M+H]+	283.058	30932474
DeepCCS	[M-H]-	281.334	30932474
DeepCCS	[M-2H]-	315.369	30932474
DeepCCS	[M+Na]+	289.387	30932474
AllCCS	[M+H]+	263.5	32859911
AllCCS	[M+H-H2O]+	263.0	32859911
AllCCS	[M+NH4]+	264.0	32859911
AllCCS	[M+Na]+	264.1	32859911
AllCCS	[M-H]-	264.2	32859911
AllCCS	[M+Na-2H]-	268.1	32859911
AllCCS	[M+HCOO]-	272.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Porphinehexacarboxylic acid	CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O	7439.6	Standard polar	33892256
Porphinehexacarboxylic acid	CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O	4561.5	Standard non polar	33892256
Porphinehexacarboxylic acid	CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O	7394.0	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 - Porphinehexacarboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porphinehexacarboxylic acid GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	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 - Porphinehexacarboxylic acid 10V, Positive-QTOF	splash10-056r-0000006900-d3cc64dc66f36573e29b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porphinehexacarboxylic acid 20V, Positive-QTOF	splash10-004r-0000009100-19f3a64027fb2afcc309	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porphinehexacarboxylic acid 40V, Positive-QTOF	splash10-000i-0000009000-cfa0fd5ef716652208f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porphinehexacarboxylic acid 10V, Negative-QTOF	splash10-00fv-0000009600-344b6157fc3b4513d284	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porphinehexacarboxylic acid 20V, Negative-QTOF	splash10-004i-0000009300-f22f703aac1ccd69941a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porphinehexacarboxylic acid 40V, Negative-QTOF	splash10-0a6r-3000009200-ec1fa9269a837e1a4593	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porphinehexacarboxylic acid 10V, Positive-QTOF	splash10-004i-0000009600-9dfffac319c1f32f758c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porphinehexacarboxylic acid 20V, Positive-QTOF	splash10-002r-0000009000-e5bd150105209a1156d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porphinehexacarboxylic acid 40V, Positive-QTOF	splash10-0f80-0000009000-9f1044ffeb79922c332c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porphinehexacarboxylic acid 10V, Negative-QTOF	splash10-004i-0000009500-f6ba4638bebf8ac242b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porphinehexacarboxylic acid 20V, Negative-QTOF	splash10-0ufr-0000009000-795488677adbea59687f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Porphinehexacarboxylic acid 40V, Negative-QTOF	splash10-0udi-0000009000-8abca2dba539db976890	2021-09-23	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

FDB022237

KNApSAcK ID

Not Available

Chemspider ID

13628144

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5746

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

Jackson, A. H.; Sancovich, H. A.; Ferramola, A. M.; Evans, N.; Games, D. E.; Matlin, S. A.; Elder, G. H.; Smith, S. G. Macrocyclic intermediates in the biosynthesis of porphyrins. Philosophical Transactions of the Royal Society of London, Series B: Biological Sciences (1976), 273(924), 191-206.

Material Safety Data Sheet (MSDS)

Not Available

General References

Luo J, Lim CK: Order of uroporphyrinogen III decarboxylation on incubation of porphobilinogen and uroporphyrinogen III with erythrocyte uroporphyrinogen decarboxylase. Biochem J. 1993 Jan 15;289 ( Pt 2):529-32. [PubMed:8424794 ]

Enzymes

Enzyme Details

1. Uroporphyrinogen decarboxylase

General function:: Involved in uroporphyrinogen decarboxylase activity
Specific function:: Catalyzes the decarboxylation of four acetate groups of uroporphyrinogen-III to yield coproporphyrinogen-III.
Gene Name:: UROD
Uniprot ID:: P06132
Molecular weight:: 40786.58

Showing metabocard for Porphinehexacarboxylic acid (HMDB0000780)

MOL for HMDB0000780 (Porphinehexacarboxylic acid)

3D MOL for HMDB0000780 (Porphinehexacarboxylic acid)

3D SDF for HMDB0000780 (Porphinehexacarboxylic acid)

3D-SDF for HMDB0000780 (Porphinehexacarboxylic acid)

PDB for HMDB0000780 (Porphinehexacarboxylic acid)

3D PDB for HMDB0000780 (Porphinehexacarboxylic acid)

SMILES for HMDB0000780 (Porphinehexacarboxylic acid)

INCHI for HMDB0000780 (Porphinehexacarboxylic acid)

Structure for HMDB0000780 (Porphinehexacarboxylic acid)

3D Structure for HMDB0000780 (Porphinehexacarboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes