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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:29 UTC

Update Date

2020-02-26 21:23:39 UTC

HMDB ID

HMDB0001956

Secondary Accession Numbers

HMDB01956

Metabolite Identification

Common Name

Heptacarboxylporphyrin III

Description

Heptacarboxylporphyrin III 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. Heptacarboxylporphyrin III 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 heptacarboxylporphyrin III a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Heptacarboxylporphyrin III.

Structure

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


  Mrv0541 02231219172D          

 58 62  0  0  0  0            999 V2000
   16.4009  -11.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2473  -11.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4369  -10.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8267  -10.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8267  -13.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4874  -13.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0813  -10.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0162  -11.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0218  -10.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0288  -12.8288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3484  -12.8162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4009  -12.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1824  -14.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9764  -11.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4585  -10.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9764  -12.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8810  -14.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7672  -10.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1229  -13.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2165  -12.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5090  -14.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2165  -13.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2923  -10.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3043  -10.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9498  -14.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4894   -9.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5090  -14.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5670  -13.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0883  -10.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8088  -13.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1028  -15.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7201  -10.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8088  -14.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8099  -13.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7206   -9.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0844  -14.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5334  -14.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9659  -12.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2208   -9.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2559   -8.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9170   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5017  -10.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1211  -11.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6640   -9.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9080  -14.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6664  -15.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7885  -15.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7764  -16.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560  -16.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4848  -16.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3433  -15.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4121  -16.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8056  -16.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0874  -16.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4110   -8.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3651   -8.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0555   -7.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6287   -7.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  2  0  0  0  0
  3  2  1  0  0  0  0
  7  3  1  0  0  0  0
 18  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 15  4  1  0  0  0  0
 13  5  2  0  0  0  0
 10  5  1  0  0  0  0
 21  5  1  0  0  0  0
 11  6  2  0  0  0  0
 13  6  1  0  0  0  0
 17  6  1  0  0  0  0
 14  8  2  0  0  0  0
 18  9  1  0  0  0  0
  9 24  1  0  0  0  0
 16 10  1  0  0  0  0
 12 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 14  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  2  0  0  0  0
 15 26  1  0  0  0  0
 22 16  1  0  0  0  0
 20 16  2  0  0  0  0
 19 17  2  0  0  0  0
 25 17  1  0  0  0  0
 19 28  1  0  0  0  0
 22 21  2  0  0  0  0
 21 27  1  0  0  0  0
 34 22  1  0  0  0  0
 23 29  1  0  0  0  0
 30 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 35 18  1  0  0  0  0
 36 33  1  0  0  0  0
 37 33  2  0  0  0  0
 38  1  1  0  0  0  0
 12 38  2  0  0  0  0
 39 26  1  0  0  0  0
 40 39  2  0  0  0  0
 41 39  1  0  0  0  0
 42 32  1  0  0  0  0
 43 42  1  0  0  0  0
 44 42  2  0  0  0  0
 45 34  1  0  0  0  0
 46 45  1  0  0  0  0
 45 31  2  0  0  0  0
 47 27  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
 50 48  1  0  0  0  0
 51 25  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  2  0  0  0  0
 54 52  1  0  0  0  0
 55 35  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  2  0  0  0  0
 58 56  1  0  0  0  0
M  END

HMDB0001956
     RDKit          3D
Heptacarboxylporphyrin III
 98102  0  0  0  0  0  0  0  0999 V2000
   -0.0492    5.3095    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    4.0620    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    3.7551    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    4.6199    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    5.7636    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    6.6609    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246    6.4069    1.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    7.7729   -0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    2.5233   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    1.9272   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.5990   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848   -0.3105   -0.5206 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -1.5622   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196   -2.5948   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -2.5070   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -1.8586    0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -2.0611   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524   -1.5462   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -0.2049    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341    0.7385   -0.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    1.9879    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    3.0553    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132    3.0050    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    2.0957   -0.4295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641    1.7809    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004    2.8311    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227    3.6675   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711    2.8221   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970    1.8335   -1.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1534    3.1275   -1.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    0.4725    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405   -0.1041    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3385   -1.0504    2.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -1.6003    2.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686   -2.3848    3.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7749   -1.2550    1.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -2.8752   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -3.4318   -2.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -4.7435   -2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250   -4.8189   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322   -5.2083    0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -4.4483   -0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -3.1535   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -4.0248   -2.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -5.3662   -2.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -5.6065   -1.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -6.3427   -3.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -1.4145   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   -2.5375    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -3.3364    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9299   -4.4571    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672   -5.1785    2.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796   -4.7812    0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.1326   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.4309    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    1.2733    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671    1.8286    1.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    1.4654    2.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    5.1101    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    5.7446    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    6.0188    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    4.9434    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437    3.9760    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    6.3307    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405    5.3504   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    7.7419   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    2.5681   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -3.5738   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -1.2808    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373   -2.1672   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    4.0062   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    1.1654   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972    2.4408    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    3.5303    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    4.2534   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696    4.4451    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9580    2.5695   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571    0.6073    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295   -0.7577    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425   -1.8869    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -0.4865    3.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7123   -0.9615    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -3.3902   -3.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -2.6962   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -4.9777   -2.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540   -5.5849   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626   -4.4521    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -3.5464   -3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -4.0183   -3.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -6.9008   -2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -3.2248   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -2.2699    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -3.6927    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -2.5956    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8502   -4.9362   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8286   -0.3521    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2718    1.1091   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.9227    2.9716 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  2  0
 21 22  1  0
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 58 98  1  0
M  END


  Mrv0541 02231219172D          

 58 62  0  0  0  0            999 V2000
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   17.2473  -11.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 34 22  1  0  0  0  0
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 36 33  1  0  0  0  0
 37 33  2  0  0  0  0
 38  1  1  0  0  0  0
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 45 31  2  0  0  0  0
 47 27  1  0  0  0  0
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 51 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0001956

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H40N4O14/c1-18-19(2-7-34(45)46)27-15-32-24(12-39(55)56)23(6-11-38(53)54)31(44-32)17-33-25(13-40(57)58)22(5-10-37(51)52)30(43-33)16-29-21(4-9-36(49)50)20(3-8-35(47)48)28(42-29)14-26(18)41-27/h14-17,41,43H,2-13H2,1H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b26-14-,27-15-,28-14-,29-16-,30-16-,31-17-,32-15-,33-17-

> <INCHI_KEY>
UXXBQPAQUFNNGY-FLBNTIIFSA-N

> <FORMULA>
C40H40N4O14

> <MOLECULAR_WEIGHT>
800.764

> <EXACT_MASS>
800.254102008

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
84.621204988822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,10,14,19-tetrakis(2-carboxyethyl)-15,20-bis(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
3.3231092295364903

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
3.5998154846014754

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.227721154852884

> <JCHEM_PKA_STRONGEST_BASIC>
5.140404379602968

> <JCHEM_POLAR_SURFACE_AREA>
318.46

> <JCHEM_REFRACTIVITY>
199.6560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[9,10,14,19-tetrakis(2-carboxyethyl)-15,20-bis(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001956
     RDKit          3D
Heptacarboxylporphyrin III
 98102  0  0  0  0  0  0  0  0999 V2000
   -0.0492    5.3095    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    4.0620    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    3.7551    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    4.6199    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    5.7636    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    6.6609    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246    6.4069    1.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    7.7729   -0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    2.5233   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    1.9272   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.5990   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848   -0.3105   -0.5206 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -1.5622   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196   -2.5948   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -2.5070   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -1.8586    0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -2.0611   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524   -1.5462   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -0.2049    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2132    3.0050    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    2.0957   -0.4295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641    1.7809    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4405   -0.1041    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3385   -1.0504    2.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -1.6003    2.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7749   -1.2550    1.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -2.8752   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -3.4318   -2.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -4.7435   -2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250   -4.8189   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322   -5.2083    0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -4.4483   -0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -3.1535   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -4.0248   -2.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -5.3662   -2.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -5.6065   -1.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -6.3427   -3.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -1.4145   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   -2.5375    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -3.3364    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9299   -4.4571    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672   -5.1785    2.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796   -4.7812    0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.1326   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.4309    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    1.2733    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671    1.8286    1.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    1.4654    2.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    5.1101    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2489    6.0188    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    4.9434    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437    3.9760    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3405    5.3504   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0099    2.5681   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      30.615 -21.353   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      32.195 -21.353   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      32.549 -19.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.143 -19.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.143 -25.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.643 -25.574   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.752 -19.207   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      35.497 -21.353   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      29.907 -19.985   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      35.520 -23.947   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      32.384 -23.924   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      30.615 -23.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.940 -26.211   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.289 -21.353   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.323 -18.947   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.289 -23.947   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.511 -26.376   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.299 -18.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.096 -25.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.737 -22.579   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.417 -26.376   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.737 -25.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.879 -19.914   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.568 -19.923   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.640 -27.758   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.380 -17.596   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.417 -27.768   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.058 -24.820   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      39.365 -19.325   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.643 -25.480   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      37.525 -28.452   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      40.544 -20.362   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.643 -26.824   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.845 -25.954   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.212 -17.388   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      26.291 -27.605   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      28.996 -27.605   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      29.803 -22.687   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.745 -16.884   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      37.811 -15.345   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      39.045 -17.710   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      42.003 -19.870   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      43.159 -20.887   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      42.306 -18.360   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      39.028 -27.483   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      40.444 -28.089   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      35.072 -28.518   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      35.049 -30.058   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      33.705 -30.808   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      36.372 -30.848   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      30.507 -28.560   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.636 -29.941   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      29.504 -30.743   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      31.896 -30.521   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      32.501 -16.545   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.415 -15.007   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      33.704 -14.164   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      31.040 -14.313   0.000  0.00  0.00           O+0
CONECT    1    2    9   38                                                  
CONECT    2    1    3                                                       
CONECT    3    2    7   18                                                  
CONECT    4    7    8   15                                                  
CONECT    5   13   10   21                                                  
CONECT    6   11   13   17                                                  
CONECT    7    3    4                                                       
CONECT    8    4   14                                                       
CONECT    9    1   18   24                                                  
CONECT   10    5   16                                                       
CONECT   11    6   12                                                       
CONECT   12   11   19   38                                                  
CONECT   13    5    6                                                       
CONECT   14    8   20   23                                                  
CONECT   15    4   23   26                                                  
CONECT   16   10   22   20                                                  
CONECT   17    6   19   25                                                  
CONECT   18    3    9   35                                                  
CONECT   19   12   17   28                                                  
CONECT   20   14   16                                                       
CONECT   21    5   22   27                                                  
CONECT   22   16   21   34                                                  
CONECT   23   14   15   29                                                  
CONECT   24    9                                                            
CONECT   25   17   51                                                       
CONECT   26   15   39                                                       
CONECT   27   21   47                                                       
CONECT   28   19   30                                                       
CONECT   29   23   32                                                       
CONECT   30   28   33                                                       
CONECT   31   45                                                            
CONECT   32   29   42                                                       
CONECT   33   30   36   37                                                  
CONECT   34   22   45                                                       
CONECT   35   18   55                                                       
CONECT   36   33                                                            
CONECT   37   33                                                            
CONECT   38    1   12                                                       
CONECT   39   26   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   32   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   34   46   31                                                  
CONECT   46   45                                                            
CONECT   47   27   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   25   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   35   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

COMPND    HMDB0001956
HETATM    1  C1  UNL     1      -0.049   5.310   1.313  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.499   4.062   0.658  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.828   3.755   0.545  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.958   4.620   1.057  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.124   5.764   0.096  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.202   6.661   0.525  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.825   6.407   1.580  1.00  0.00           O  
HETATM    8  O2  UNL     1       4.541   7.773  -0.206  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.885   2.523  -0.135  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.141   1.927  -0.375  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.491   0.599  -0.317  1.00  0.00           C  
HETATM   12  N1  UNL     1       2.485  -0.310  -0.521  1.00  0.00           N  
HETATM   13  C10 UNL     1       3.023  -1.562  -0.412  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.120  -2.595  -0.614  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.719  -2.507  -0.721  1.00  0.00           C  
HETATM   16  N2  UNL     1      -0.180  -1.859   0.033  1.00  0.00           N  
HETATM   17  C13 UNL     1      -1.388  -2.061  -0.513  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.652  -1.546  -0.158  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.955  -0.205   0.113  1.00  0.00           C  
HETATM   20  N3  UNL     1      -2.034   0.738  -0.104  1.00  0.00           N  
HETATM   21  C16 UNL     1      -2.500   1.988   0.198  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.620   3.055   0.033  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.213   3.005   0.040  1.00  0.00           C  
HETATM   24  N4  UNL     1       0.647   2.096  -0.429  1.00  0.00           N  
HETATM   25  C19 UNL     1      -3.864   1.781   0.652  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.800   2.831   1.127  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.223   3.667  -0.073  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.871   2.822  -1.102  1.00  0.00           C  
HETATM   29  O3  UNL     1      -5.297   1.833  -1.613  1.00  0.00           O  
HETATM   30  O4  UNL     1      -7.153   3.128  -1.516  1.00  0.00           O  
HETATM   31  C23 UNL     1      -4.135   0.473   0.604  1.00  0.00           C  
HETATM   32  C24 UNL     1      -5.441  -0.104   0.987  1.00  0.00           C  
HETATM   33  C25 UNL     1      -5.339  -1.050   2.176  1.00  0.00           C  
HETATM   34  C26 UNL     1      -6.652  -1.600   2.546  1.00  0.00           C  
HETATM   35  O5  UNL     1      -6.769  -2.385   3.510  1.00  0.00           O  
HETATM   36  O6  UNL     1      -7.775  -1.255   1.830  1.00  0.00           O  
HETATM   37  C27 UNL     1      -1.281  -2.875  -1.660  1.00  0.00           C  
HETATM   38  C28 UNL     1      -2.330  -3.432  -2.564  1.00  0.00           C  
HETATM   39  C29 UNL     1      -2.893  -4.743  -2.198  1.00  0.00           C  
HETATM   40  C30 UNL     1      -3.525  -4.819  -0.886  1.00  0.00           C  
HETATM   41  O7  UNL     1      -2.932  -5.208   0.160  1.00  0.00           O  
HETATM   42  O8  UNL     1      -4.850  -4.448  -0.738  1.00  0.00           O  
HETATM   43  C31 UNL     1       0.071  -3.154  -1.784  1.00  0.00           C  
HETATM   44  C32 UNL     1       0.647  -4.025  -2.881  1.00  0.00           C  
HETATM   45  C33 UNL     1       0.951  -5.366  -2.342  1.00  0.00           C  
HETATM   46  O9  UNL     1       0.759  -5.607  -1.134  1.00  0.00           O  
HETATM   47  O10 UNL     1       1.443  -6.343  -3.189  1.00  0.00           O  
HETATM   48  C34 UNL     1       4.442  -1.415  -0.125  1.00  0.00           C  
HETATM   49  C35 UNL     1       5.382  -2.538   0.066  1.00  0.00           C  
HETATM   50  C36 UNL     1       5.010  -3.336   1.309  1.00  0.00           C  
HETATM   51  C37 UNL     1       5.930  -4.457   1.535  1.00  0.00           C  
HETATM   52  O11 UNL     1       5.767  -5.178   2.557  1.00  0.00           O  
HETATM   53  O12 UNL     1       6.980  -4.781   0.690  1.00  0.00           O  
HETATM   54  C38 UNL     1       4.726  -0.133  -0.070  1.00  0.00           C  
HETATM   55  C39 UNL     1       6.076   0.431   0.200  1.00  0.00           C  
HETATM   56  C40 UNL     1       6.109   1.273   1.396  1.00  0.00           C  
HETATM   57  O13 UNL     1       7.167   1.829   1.749  1.00  0.00           O  
HETATM   58  O14 UNL     1       4.970   1.465   2.148  1.00  0.00           O  
HETATM   59  H1  UNL     1      -0.916   5.110   1.945  1.00  0.00           H  
HETATM   60  H2  UNL     1       0.780   5.745   1.906  1.00  0.00           H  
HETATM   61  H3  UNL     1      -0.249   6.019   0.480  1.00  0.00           H  
HETATM   62  H4  UNL     1       2.645   4.943   2.062  1.00  0.00           H  
HETATM   63  H5  UNL     1       3.844   3.976   1.158  1.00  0.00           H  
HETATM   64  H6  UNL     1       2.186   6.331   0.036  1.00  0.00           H  
HETATM   65  H7  UNL     1       3.340   5.350  -0.910  1.00  0.00           H  
HETATM   66  H8  UNL     1       5.309   7.742  -0.867  1.00  0.00           H  
HETATM   67  H9  UNL     1       4.010   2.568  -0.637  1.00  0.00           H  
HETATM   68  H10 UNL     1       2.645  -3.574  -0.724  1.00  0.00           H  
HETATM   69  H11 UNL     1       0.039  -1.281   0.967  1.00  0.00           H  
HETATM   70  H12 UNL     1      -3.537  -2.167  -0.096  1.00  0.00           H  
HETATM   71  H13 UNL     1      -2.162   4.006  -0.094  1.00  0.00           H  
HETATM   72  H14 UNL     1       0.383   1.165  -0.991  1.00  0.00           H  
HETATM   73  H15 UNL     1      -5.697   2.441   1.598  1.00  0.00           H  
HETATM   74  H16 UNL     1      -4.241   3.530   1.811  1.00  0.00           H  
HETATM   75  H17 UNL     1      -4.409   4.253  -0.524  1.00  0.00           H  
HETATM   76  H18 UNL     1      -5.970   4.445   0.264  1.00  0.00           H  
HETATM   77  H19 UNL     1      -7.958   2.570  -1.188  1.00  0.00           H  
HETATM   78  H20 UNL     1      -6.257   0.607   1.093  1.00  0.00           H  
HETATM   79  H21 UNL     1      -5.730  -0.758   0.104  1.00  0.00           H  
HETATM   80  H22 UNL     1      -4.643  -1.887   1.964  1.00  0.00           H  
HETATM   81  H23 UNL     1      -4.844  -0.487   3.011  1.00  0.00           H  
HETATM   82  H24 UNL     1      -7.712  -0.961   0.866  1.00  0.00           H  
HETATM   83  H25 UNL     1      -1.913  -3.390  -3.598  1.00  0.00           H  
HETATM   84  H26 UNL     1      -3.192  -2.696  -2.604  1.00  0.00           H  
HETATM   85  H27 UNL     1      -3.708  -4.978  -2.955  1.00  0.00           H  
HETATM   86  H28 UNL     1      -2.154  -5.585  -2.299  1.00  0.00           H  
HETATM   87  H29 UNL     1      -5.363  -4.452   0.126  1.00  0.00           H  
HETATM   88  H30 UNL     1       1.638  -3.546  -3.112  1.00  0.00           H  
HETATM   89  H31 UNL     1       0.000  -4.018  -3.756  1.00  0.00           H  
HETATM   90  H32 UNL     1       2.261  -6.901  -2.913  1.00  0.00           H  
HETATM   91  H33 UNL     1       5.251  -3.225  -0.832  1.00  0.00           H  
HETATM   92  H34 UNL     1       6.443  -2.270   0.057  1.00  0.00           H  
HETATM   93  H35 UNL     1       3.968  -3.693   1.255  1.00  0.00           H  
HETATM   94  H36 UNL     1       5.022  -2.596   2.149  1.00  0.00           H  
HETATM   95  H37 UNL     1       6.850  -4.936  -0.312  1.00  0.00           H  
HETATM   96  H38 UNL     1       6.829  -0.352   0.229  1.00  0.00           H  
HETATM   97  H39 UNL     1       6.272   1.109  -0.689  1.00  0.00           H  
HETATM   98  H40 UNL     1       4.741   0.923   2.972  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    3   23
CONECT    3    4    9
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7    7    8
CONECT    8   66
CONECT    9   10   10   24
CONECT   10   11   67
CONECT   11   12   12   54
CONECT   12   13
CONECT   13   14   14   48
CONECT   14   15   68
CONECT   15   16   43   43
CONECT   16   17   69
CONECT   17   18   37   37
CONECT   18   19   19   70
CONECT   19   20   31
CONECT   20   21   21
CONECT   21   22   25
CONECT   22   23   23   71
CONECT   23   24
CONECT   24   72
CONECT   25   26   31   31
CONECT   26   27   73   74
CONECT   27   28   75   76
CONECT   28   29   29   30
CONECT   30   77
CONECT   31   32
CONECT   32   33   78   79
CONECT   33   34   80   81
CONECT   34   35   35   36
CONECT   36   82
CONECT   37   38   43
CONECT   38   39   83   84
CONECT   39   40   85   86
CONECT   40   41   41   42
CONECT   42   87
CONECT   43   44
CONECT   44   45   88   89
CONECT   45   46   46   47
CONECT   47   90
CONECT   48   49   54   54
CONECT   49   50   91   92
CONECT   50   51   93   94
CONECT   51   52   52   53
CONECT   53   95
CONECT   54   55
CONECT   55   56   96   97
CONECT   56   57   57   58
CONECT   58   98
END

HMDB0001956
     RDKit          3D
Heptacarboxylporphyrin III
 98102  0  0  0  0  0  0  0  0999 V2000
   -0.0492    5.3095    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    4.0620    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    3.7551    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    4.6199    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    5.7636    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    6.6609    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246    6.4069    1.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    7.7729   -0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    2.5233   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    1.9272   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.5990   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848   -0.3105   -0.5206 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -1.5622   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196   -2.5948   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -2.5070   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -1.8586    0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -2.0611   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524   -1.5462   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -0.2049    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341    0.7385   -0.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    1.9879    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    3.0553    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132    3.0050    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    2.0957   -0.4295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641    1.7809    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004    2.8311    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227    3.6675   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711    2.8221   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970    1.8335   -1.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1534    3.1275   -1.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    0.4725    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405   -0.1041    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3385   -1.0504    2.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -1.6003    2.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686   -2.3848    3.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7749   -1.2550    1.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -2.8752   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -3.4318   -2.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -4.7435   -2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250   -4.8189   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322   -5.2083    0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -4.4483   -0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -3.1535   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -4.0248   -2.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -5.3662   -2.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -5.6065   -1.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -6.3427   -3.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -1.4145   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   -2.5375    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -3.3364    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9299   -4.4571    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672   -5.1785    2.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796   -4.7812    0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.1326   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.4309    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    1.2733    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671    1.8286    1.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    1.4654    2.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    5.1101    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    5.7446    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    6.0188    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    4.9434    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437    3.9760    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    6.3307    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405    5.3504   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    7.7419   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    2.5681   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -3.5738   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -1.2808    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373   -2.1672   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    4.0062   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    1.1654   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972    2.4408    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    3.5303    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    4.2534   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696    4.4451    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9580    2.5695   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571    0.6073    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295   -0.7577    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425   -1.8869    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -0.4865    3.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7123   -0.9615    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -3.3902   -3.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -2.6962   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -4.9777   -2.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540   -5.5849   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626   -4.4521    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -3.5464   -3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -4.0183   -3.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -6.9008   -2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -3.2248   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -2.2699    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -3.6927    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -2.5956    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8502   -4.9362   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8286   -0.3521    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2718    1.1091   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.9227    2.9716 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  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 17 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 37 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 13 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 48 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 23  2  1  0
 24  9  1  0
 54 11  1  0
 43 15  2  0
 31 19  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  8 66  1  0
 10 67  1  0
 14 68  1  0
 16 69  1  0
 18 70  1  0
 22 71  1  0
 24 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 36 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 42 87  1  0
 44 88  1  0
 44 89  1  0
 47 90  1  0
 49 91  1  0
 49 92  1  0
 50 93  1  0
 50 94  1  0
 53 95  1  0
 55 96  1  0
 55 97  1  0
 58 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Heptacarboxylic acid prophyrin III	HMDB
Heptacarboxyporphyrin III	HMDB
3-[9,10,14,19-Tetrakis(2-carboxyethyl)-15,20-bis(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoate	Generator, HMDB

Chemical Formula

C₄₀H₄₀N₄O₁₄

Average Molecular Weight

800.764

Monoisotopic Molecular Weight

800.254102008

IUPAC Name

3-[9,10,14,19-tetrakis(2-carboxyethyl)-15,20-bis(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H40N4O14/c1-18-19(2-7-34(45)46)27-15-32-24(12-39(55)56)23(6-11-38(53)54)31(44-32)17-33-25(13-40(57)58)22(5-10-37(51)52)30(43-33)16-29-21(4-9-36(49)50)20(3-8-35(47)48)28(42-29)14-26(18)41-27/h14-17,41,43H,2-13H2,1H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b26-14-,27-15-,28-14-,29-16-,30-16-,31-17-,32-15-,33-17-

InChI Key

UXXBQPAQUFNNGY-FLBNTIIFSA-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

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0001956)

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0001956)

Cytoplasm (HMDB: HMDB0001956)

Source

Endogenous

Endogenous (HMDB: HMDB0001956)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	208 °C	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	0.034 g/L	ALOGPS
logP	1.2	ALOGPS
logP	3.32	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	5.14	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	318.46 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	199.66 m³·mol⁻¹	ChemAxon
Polarizability	84.62 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]+	272.321	32859911
AllCCS	[M-H]-	270.832	32859911
DeepCCS	[M+H]+	279.169	30932474
DeepCCS	[M-H]-	277.258	30932474
DeepCCS	[M-2H]-	311.29	30932474
DeepCCS	[M+Na]+	285.412	30932474
AllCCS	[M+H]+	272.3	32859911
AllCCS	[M+H-H2O]+	272.1	32859911
AllCCS	[M+NH4]+	272.5	32859911
AllCCS	[M+Na]+	272.5	32859911
AllCCS	[M-H]-	270.8	32859911
AllCCS	[M+Na-2H]-	275.3	32859911
AllCCS	[M+HCOO]-	280.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.82 minutes	32390414
Predicted by Siyang on May 30, 2022	14.0616 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.39 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	246.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1873.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	180.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	187.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	196.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	250.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	484.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	590.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	542.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1100.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	593.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1580.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	376.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	444.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	420.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	337.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	425.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heptacarboxylporphyrin III	CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O	7643.9	Standard polar	33892256
Heptacarboxylporphyrin III	CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O	4815.8	Standard non polar	33892256
Heptacarboxylporphyrin III	CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O	7876.5	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 - Heptacarboxylporphyrin III GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptacarboxylporphyrin III GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptacarboxylporphyrin III GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptacarboxylporphyrin III GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptacarboxylporphyrin III GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptacarboxylporphyrin III GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptacarboxylporphyrin III GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptacarboxylporphyrin III GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptacarboxylporphyrin III GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	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 - Heptacarboxylporphyrin III 10V, Positive-QTOF	splash10-01c9-0000000900-bf7699c8ee47cf0e5bab	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacarboxylporphyrin III 20V, Positive-QTOF	splash10-059i-0000001900-4d8d5f68ceec8665f0db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacarboxylporphyrin III 40V, Positive-QTOF	splash10-0592-0000006900-5ceae09ffbc6af5cbeaa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacarboxylporphyrin III 10V, Negative-QTOF	splash10-053i-0000000900-e99212ca2875d2696223	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacarboxylporphyrin III 20V, Negative-QTOF	splash10-000i-0000000900-a396f268bb4a29bd68d9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacarboxylporphyrin III 40V, Negative-QTOF	splash10-000i-2000000900-bc55e58eed1cbd4fd7cf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacarboxylporphyrin III 10V, Positive-QTOF	splash10-01q9-0000000900-9d18e8358a067bf6e16f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacarboxylporphyrin III 20V, Positive-QTOF	splash10-006t-0000009600-046284dcde5e8aecace6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacarboxylporphyrin III 40V, Positive-QTOF	splash10-0002-1000007900-a66ee5b046f76d88de40	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacarboxylporphyrin III 10V, Negative-QTOF	splash10-000i-0000000900-0422fb944b3ad96673a9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacarboxylporphyrin III 20V, Negative-QTOF	splash10-052r-0000001900-d14da5093cf2c0fabb7c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacarboxylporphyrin III 40V, Negative-QTOF	splash10-0a59-0000004900-ef34a056d04f1dad9b1a	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Mitochondria

Biospecimen Locations

Not Available

Tissue Locations

Liver

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

FDB022763

KNApSAcK ID

Not Available

Chemspider ID

30776549

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6400

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

Not Available

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 Heptacarboxylporphyrin III (HMDB0001956)

MOL for HMDB0001956 (Heptacarboxylporphyrin III)

3D MOL for HMDB0001956 (Heptacarboxylporphyrin III)

3D SDF for HMDB0001956 (Heptacarboxylporphyrin III)

3D-SDF for HMDB0001956 (Heptacarboxylporphyrin III)

PDB for HMDB0001956 (Heptacarboxylporphyrin III)

3D PDB for HMDB0001956 (Heptacarboxylporphyrin III)

SMILES for HMDB0001956 (Heptacarboxylporphyrin III)

INCHI for HMDB0001956 (Heptacarboxylporphyrin III)

Structure for HMDB0001956 (Heptacarboxylporphyrin III)

3D Structure for HMDB0001956 (Heptacarboxylporphyrin III)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes