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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2020-02-26 21:22:41 UTC

HMDB ID

HMDB0000869

Secondary Accession Numbers

HMDB00869

Metabolite Identification

Common Name

Uroporphyrin II

Description

Uroporphyrin is the porphyrin produced by oxidation of the methylene bridges in uroporphyrinogen. They have four acetic acid and four propionic acid side chains attached to the pyrrole rings. Uroporphyrinogen I and III are formed from polypyrryl methane in the presence of uroporphyrinogen III cosynthetase and uroporphyrin I synthetase, respectively. They can yield uroporphyrins by autooxidation or coproporphyrinogens by decarboxylation. Excessive amounts of uroporphyrin I are excreted in congenital erythropoietic porphyria, and both types I and III are excreted in porphyria cutanea tarda. Uroporphyrin I and III are the most common isomemrs. Uroporphyrin II is a rare isomer.

Structure

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

  Mrv0541 02231218472D          

 68 72  0  0  0  0            999 V2000
    8.3781  -11.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0697   -4.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343   -2.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101   -6.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6752   -8.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182  -10.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011   -3.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1835   -3.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7021   -4.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553  -10.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -8.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1171   -7.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221  -11.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5676   -5.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408   -9.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9713  -12.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0636   -6.7947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0912   -9.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3301   -7.9245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508   -7.9245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766   -5.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6506   -5.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7528   -6.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020   -6.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9514   -4.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1616   -4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5982   -7.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7984   -7.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5512   -6.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842   -8.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842   -7.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826   -7.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5982   -8.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6036   -6.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8260   -8.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7528   -9.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5042  -10.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295   -9.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2546   -6.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6782  -10.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7731   -4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   -4.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788   -9.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6312   -9.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9932  -11.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9276   -7.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2570   -8.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1501   -6.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698   -9.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8132  -10.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249  -10.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2480   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0034   -3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668   -7.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0164   -8.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8066   -5.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553   -9.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3022  -11.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247  -12.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5446   -3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8454   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492   -7.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4347   -8.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3586   -4.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408  -11.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6111  -12.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 53  1  0  0  0  0
  1 61  1  0  0  0  0
  2 54  1  0  0  0  0
  2 62  1  0  0  0  0
  3 55  1  0  0  0  0
  3 63  1  0  0  0  0
  4 56  1  0  0  0  0
  4 64  1  0  0  0  0
  5 57  1  0  0  0  0
  5 65  1  0  0  0  0
  6 53  2  0  0  0  0
  7 54  2  0  0  0  0
  8 55  2  0  0  0  0
  9 58  1  0  0  0  0
  9 66  1  0  0  0  0
 10 59  1  0  0  0  0
 10 67  1  0  0  0  0
 11 56  2  0  0  0  0
 12 57  2  0  0  0  0
 13 60  1  0  0  0  0
 13 68  1  0  0  0  0
 14 58  2  0  0  0  0
 15 59  2  0  0  0  0
 16 60  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 37  1  0  0  0  0
 18 39  1  0  0  0  0
 19 28  2  0  0  0  0
 19 35  1  0  0  0  0
 20 32  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  2  0  0  0  0
 24 34  2  0  0  0  0
 25 42  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  2  0  0  0  0
 27 40  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 36  1  0  0  0  0
 30 43  1  0  0  0  0
 31 32  1  0  0  0  0
 31 48  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 49  1  0  0  0  0
 35 45  2  0  0  0  0
 36 46  2  0  0  0  0
 37 38  2  0  0  0  0
 37 45  1  0  0  0  0
 38 41  1  0  0  0  0
 38 47  1  0  0  0  0
 39 41  2  0  0  0  0
 39 46  1  0  0  0  0
 40 50  1  0  0  0  0
 41 53  1  0  0  0  0
 42 54  1  0  0  0  0
 43 51  1  0  0  0  0
 44 55  1  0  0  0  0
 47 52  1  0  0  0  0
 48 56  1  0  0  0  0
 49 57  1  0  0  0  0
 50 58  1  0  0  0  0
 51 59  1  0  0  0  0
 52 60  1  0  0  0  0
M  END

HMDB0000869
     RDKit          3D
Uroporphyrin II
122126  0  0  0  0  0  0  0  0999 V2000
    4.2393    7.9678    3.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758    6.9514    3.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    5.7119    3.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    5.4901    4.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    4.6402    3.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    5.1668    1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.2252    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764    4.3517    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    5.5160    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    6.1910   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    7.1471   -0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    5.8290   -1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    6.4749   -2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    3.1699   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011    2.6938   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    1.3591   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    0.2709   -1.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -0.7656   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -2.1229   -1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -2.9195   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -2.2298   -0.9676 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -3.1328   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -2.5994   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694   -1.2477   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -0.2368    0.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    0.8637    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896    2.1935    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    2.9353    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104    2.3377   -0.0968 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    0.5618   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    1.4641   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999    1.5572   -0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    2.1415   -2.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    2.9849   -2.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -0.7759   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -1.5270   -1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463   -2.2515   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671   -2.9859   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459   -2.9317   -2.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0362   -3.7267   -0.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9999   -4.4218   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -4.4592   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -5.7407   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -5.9652    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582   -5.5762    1.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -6.6503    1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -6.9139    3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -4.3432   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391   -5.4228   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376   -5.3764   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -5.4917    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -6.6369    1.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -4.4746    1.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -4.7095    3.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410   -0.3346   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187   -1.1376   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600   -1.8786    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443   -2.6447    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5320   -3.3806    1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9766   -2.5729   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1854   -3.2620   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438    1.0103   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    1.8806   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0612    2.5919   -1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312    3.4107   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319    4.1071   -2.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938    3.4396    0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8122    4.2198    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934    7.9687    5.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238    8.9778    3.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    7.8417    3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    4.3176    3.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    3.7593    3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866    6.1348    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    5.4293    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    5.0941    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    6.1834    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999    6.1159   -3.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    6.3304   -3.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    7.5655   -2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    3.5387   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    0.2360   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -2.6931   -2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855   -3.4060   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -0.3027    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    2.7769    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756    3.1584   -3.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568    3.9831   -2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721    2.5084   -2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
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 68122  1  0
M  END

  Mrv0541 02231218472D          

 68 72  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0000869

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCC1=C(CCC(=O)OC)/C2=C/C3=N/C(=C\C4=C(C(=O)OC)C(CCC(=O)OC)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(=O)OC)=C4CC(=O)OC)/C(CCC(=O)OC)=C3CC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C48H54N4O16/c1-61-40(53)14-9-25-26(10-15-41(54)62-2)33-22-37-31(20-46(59)67-7)28(12-17-43(56)64-4)35(51-37)24-39-47(48(60)68-8)29(13-18-44(57)65-5)36(52-39)23-38-30(19-45(58)66-6)27(11-16-42(55)63-3)34(50-38)21-32(25)49-33/h21-24,49,52H,9-20H2,1-8H3/b32-21-,33-22-,34-21-,35-24-,36-23-,37-22-,38-23-,39-24-

> <INCHI_KEY>
JXFYRPWVBHUVFB-BGKHBZPASA-N

> <FORMULA>
C48H54N4O16

> <MOLECULAR_WEIGHT>
942.9596

> <EXACT_MASS>
942.3534817

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
102.59927048244572

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 9,19-bis(2-methoxy-2-oxoethyl)-5,10,14,15,20-pentakis(3-methoxy-3-oxopropyl)-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-undecaene-4-carboxylate

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
5.343895928333334

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.47350329212981

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.87470550701904

> <JCHEM_PKA_STRONGEST_BASIC>
4.7569744016344435

> <JCHEM_POLAR_SURFACE_AREA>
267.75999999999993

> <JCHEM_REFRACTIVITY>
240.02380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uroporphyrin II

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000869
     RDKit          3D
Uroporphyrin II
122126  0  0  0  0  0  0  0  0999 V2000
    4.2393    7.9678    3.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758    6.9514    3.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    5.7119    3.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    5.4901    4.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    4.6402    3.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    5.1668    1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.2252    1.0806 C   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                                  
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HETATM   55  C   UNK     0      14.940  -6.325   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.645 -13.684   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.297 -15.838   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      23.906 -10.577   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.623 -18.644   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.097 -21.628   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.606 -23.068   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      23.417  -6.714   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.645  -3.674   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.999 -13.347   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      26.945 -16.163   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      24.936  -8.116   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.289 -20.954   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      23.541 -22.698   0.000  0.00  0.00           C+0
CONECT    1   53   61                                                       
CONECT    2   54   62                                                       
CONECT    3   55   63                                                       
CONECT    4   56   64                                                       
CONECT    5   57   65                                                       
CONECT    6   53                                                            
CONECT    7   54                                                            
CONECT    8   55                                                            
CONECT    9   58   66                                                       
CONECT   10   59   67                                                       
CONECT   11   56                                                            
CONECT   12   57                                                            
CONECT   13   60   68                                                       
CONECT   14   58                                                            
CONECT   15   59                                                            
CONECT   16   60                                                            
CONECT   17   23   24                                                       
CONECT   18   37   39                                                       
CONECT   19   28   35                                                       
CONECT   20   32   36                                                       
CONECT   21   22   23   25                                                  
CONECT   22   21   24   26                                                  
CONECT   23   17   21   29                                                  
CONECT   24   17   22   34                                                  
CONECT   25   21   42                                                       
CONECT   26   22   44                                                       
CONECT   27   28   33   40                                                  
CONECT   28   19   27   29                                                  
CONECT   29   23   28                                                       
CONECT   30   31   36   43                                                  
CONECT   31   30   32   48                                                  
CONECT   32   20   31   34                                                  
CONECT   33   27   35   49                                                  
CONECT   34   24   32                                                       
CONECT   35   19   33   45                                                  
CONECT   36   20   30   46                                                  
CONECT   37   18   38   45                                                  
CONECT   38   37   41   47                                                  
CONECT   39   18   41   46                                                  
CONECT   40   27   50                                                       
CONECT   41   38   39   53                                                  
CONECT   42   25   54                                                       
CONECT   43   30   51                                                       
CONECT   44   26   55                                                       
CONECT   45   35   37                                                       
CONECT   46   36   39                                                       
CONECT   47   38   52                                                       
CONECT   48   31   56                                                       
CONECT   49   33   57                                                       
CONECT   50   40   58                                                       
CONECT   51   43   59                                                       
CONECT   52   47   60                                                       
CONECT   53    1    6   41                                                  
CONECT   54    2    7   42                                                  
CONECT   55    3    8   44                                                  
CONECT   56    4   11   48                                                  
CONECT   57    5   12   49                                                  
CONECT   58    9   14   50                                                  
CONECT   59   10   15   51                                                  
CONECT   60   13   16   52                                                  
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   13                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

COMPND    HMDB0000869
HETATM    1  C1  UNL     1       4.239   7.968   3.906  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.476   6.951   3.268  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.246   5.712   3.844  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.740   5.490   4.978  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.450   4.640   3.191  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.985   5.167   1.865  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.171   4.225   1.081  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.076   4.352   0.685  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.945   5.516   0.976  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.340   6.191  -0.261  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.168   7.147  -0.247  1.00  0.00           O  
HETATM   12  O4  UNL     1      -0.840   5.829  -1.492  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.213   6.475  -2.700  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.478   3.170  -0.070  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.601   2.694  -0.716  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.992   1.359  -0.925  1.00  0.00           C  
HETATM   17  N1  UNL     1      -1.276   0.271  -1.241  1.00  0.00           N  
HETATM   18  C13 UNL     1      -2.132  -0.766  -1.291  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.907  -2.123  -1.585  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.836  -2.919  -1.262  1.00  0.00           C  
HETATM   21  N2  UNL     1       0.308  -2.230  -0.968  1.00  0.00           N  
HETATM   22  C16 UNL     1       1.281  -3.133  -0.672  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.522  -2.599  -0.369  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.869  -1.248  -0.225  1.00  0.00           C  
HETATM   25  N3  UNL     1       2.245  -0.237   0.396  1.00  0.00           N  
HETATM   26  C19 UNL     1       2.989   0.864   0.203  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.790   2.194   0.620  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.619   2.935   0.582  1.00  0.00           C  
HETATM   29  N4  UNL     1       0.610   2.338  -0.097  1.00  0.00           N  
HETATM   30  C22 UNL     1       4.135   0.562  -0.562  1.00  0.00           C  
HETATM   31  C23 UNL     1       5.228   1.464  -1.001  1.00  0.00           C  
HETATM   32  O5  UNL     1       6.200   1.557  -0.208  1.00  0.00           O  
HETATM   33  O6  UNL     1       5.164   2.141  -2.195  1.00  0.00           O  
HETATM   34  C24 UNL     1       6.241   2.985  -2.551  1.00  0.00           C  
HETATM   35  C25 UNL     1       4.052  -0.776  -0.828  1.00  0.00           C  
HETATM   36  C26 UNL     1       5.103  -1.527  -1.610  1.00  0.00           C  
HETATM   37  C27 UNL     1       6.046  -2.251  -0.685  1.00  0.00           C  
HETATM   38  C28 UNL     1       7.067  -2.986  -1.482  1.00  0.00           C  
HETATM   39  O7  UNL     1       7.046  -2.932  -2.724  1.00  0.00           O  
HETATM   40  O8  UNL     1       8.036  -3.727  -0.841  1.00  0.00           O  
HETATM   41  C29 UNL     1       9.000  -4.422  -1.576  1.00  0.00           C  
HETATM   42  C30 UNL     1       0.711  -4.459  -0.787  1.00  0.00           C  
HETATM   43  C31 UNL     1       1.413  -5.741  -0.562  1.00  0.00           C  
HETATM   44  C32 UNL     1       1.862  -5.965   0.815  1.00  0.00           C  
HETATM   45  O9  UNL     1       2.958  -5.576   1.262  1.00  0.00           O  
HETATM   46  O10 UNL     1       1.034  -6.650   1.692  1.00  0.00           O  
HETATM   47  C33 UNL     1       1.378  -6.914   3.032  1.00  0.00           C  
HETATM   48  C34 UNL     1      -0.550  -4.343  -1.140  1.00  0.00           C  
HETATM   49  C35 UNL     1      -1.539  -5.423  -1.397  1.00  0.00           C  
HETATM   50  C36 UNL     1      -2.738  -5.376  -0.494  1.00  0.00           C  
HETATM   51  C37 UNL     1      -2.430  -5.492   0.933  1.00  0.00           C  
HETATM   52  O11 UNL     1      -2.039  -6.637   1.344  1.00  0.00           O  
HETATM   53  O12 UNL     1      -2.531  -4.475   1.843  1.00  0.00           O  
HETATM   54  C38 UNL     1      -2.205  -4.709   3.199  1.00  0.00           C  
HETATM   55  C39 UNL     1      -3.441  -0.335  -1.001  1.00  0.00           C  
HETATM   56  C40 UNL     1      -4.719  -1.138  -0.928  1.00  0.00           C  
HETATM   57  C41 UNL     1      -4.860  -1.879   0.361  1.00  0.00           C  
HETATM   58  C42 UNL     1      -6.144  -2.645   0.314  1.00  0.00           C  
HETATM   59  O13 UNL     1      -6.532  -3.381   1.259  1.00  0.00           O  
HETATM   60  O14 UNL     1      -6.977  -2.573  -0.795  1.00  0.00           O  
HETATM   61  C43 UNL     1      -8.185  -3.262  -0.900  1.00  0.00           C  
HETATM   62  C44 UNL     1      -3.344   1.010  -0.772  1.00  0.00           C  
HETATM   63  C45 UNL     1      -4.542   1.881  -0.467  1.00  0.00           C  
HETATM   64  C46 UNL     1      -5.061   2.592  -1.672  1.00  0.00           C  
HETATM   65  C47 UNL     1      -6.231   3.411  -1.259  1.00  0.00           C  
HETATM   66  O15 UNL     1      -6.832   4.107  -2.116  1.00  0.00           O  
HETATM   67  O16 UNL     1      -6.694   3.440   0.043  1.00  0.00           O  
HETATM   68  C48 UNL     1      -7.812   4.220   0.439  1.00  0.00           C  
HETATM   69  H1  UNL     1       4.093   7.969   5.012  1.00  0.00           H  
HETATM   70  H2  UNL     1       3.924   8.978   3.551  1.00  0.00           H  
HETATM   71  H3  UNL     1       5.329   7.842   3.750  1.00  0.00           H  
HETATM   72  H4  UNL     1       1.609   4.318   3.842  1.00  0.00           H  
HETATM   73  H5  UNL     1       3.119   3.759   3.117  1.00  0.00           H  
HETATM   74  H6  UNL     1       1.487   6.135   2.044  1.00  0.00           H  
HETATM   75  H7  UNL     1       2.918   5.429   1.282  1.00  0.00           H  
HETATM   76  H8  UNL     1      -1.883   5.094   1.446  1.00  0.00           H  
HETATM   77  H9  UNL     1      -0.526   6.183   1.740  1.00  0.00           H  
HETATM   78  H10 UNL     1      -2.200   6.116  -3.066  1.00  0.00           H  
HETATM   79  H11 UNL     1      -0.439   6.330  -3.481  1.00  0.00           H  
HETATM   80  H12 UNL     1      -1.314   7.565  -2.536  1.00  0.00           H  
HETATM   81  H13 UNL     1      -2.239   3.539  -1.073  1.00  0.00           H  
HETATM   82  H14 UNL     1      -0.179   0.236  -1.446  1.00  0.00           H  
HETATM   83  H15 UNL     1      -2.684  -2.693  -2.157  1.00  0.00           H  
HETATM   84  H16 UNL     1       3.285  -3.406  -0.273  1.00  0.00           H  
HETATM   85  H17 UNL     1       1.296  -0.303   0.982  1.00  0.00           H  
HETATM   86  H18 UNL     1       3.657   2.777   1.017  1.00  0.00           H  
HETATM   87  H19 UNL     1       6.276   3.158  -3.648  1.00  0.00           H  
HETATM   88  H20 UNL     1       6.157   3.983  -2.043  1.00  0.00           H  
HETATM   89  H21 UNL     1       7.172   2.508  -2.195  1.00  0.00           H  
HETATM   90  H22 UNL     1       5.649  -0.839  -2.267  1.00  0.00           H  
HETATM   91  H23 UNL     1       4.539  -2.253  -2.237  1.00  0.00           H  
HETATM   92  H24 UNL     1       5.557  -2.985  -0.049  1.00  0.00           H  
HETATM   93  H25 UNL     1       6.560  -1.503  -0.015  1.00  0.00           H  
HETATM   94  H26 UNL     1       8.814  -5.524  -1.502  1.00  0.00           H  
HETATM   95  H27 UNL     1      10.026  -4.181  -1.229  1.00  0.00           H  
HETATM   96  H28 UNL     1       8.930  -4.110  -2.637  1.00  0.00           H  
HETATM   97  H29 UNL     1       0.869  -6.614  -0.981  1.00  0.00           H  
HETATM   98  H30 UNL     1       2.355  -5.695  -1.194  1.00  0.00           H  
HETATM   99  H31 UNL     1       1.845  -7.931   3.121  1.00  0.00           H  
HETATM  100  H32 UNL     1       0.449  -6.947   3.628  1.00  0.00           H  
HETATM  101  H33 UNL     1       2.125  -6.188   3.423  1.00  0.00           H  
HETATM  102  H34 UNL     1      -1.090  -6.434  -1.418  1.00  0.00           H  
HETATM  103  H35 UNL     1      -1.956  -5.297  -2.443  1.00  0.00           H  
HETATM  104  H36 UNL     1      -3.400  -6.235  -0.826  1.00  0.00           H  
HETATM  105  H37 UNL     1      -3.362  -4.482  -0.659  1.00  0.00           H  
HETATM  106  H38 UNL     1      -3.044  -4.253   3.792  1.00  0.00           H  
HETATM  107  H39 UNL     1      -2.162  -5.794   3.439  1.00  0.00           H  
HETATM  108  H40 UNL     1      -1.231  -4.250   3.470  1.00  0.00           H  
HETATM  109  H41 UNL     1      -5.585  -0.500  -1.161  1.00  0.00           H  
HETATM  110  H42 UNL     1      -4.642  -1.890  -1.750  1.00  0.00           H  
HETATM  111  H43 UNL     1      -4.045  -2.593   0.551  1.00  0.00           H  
HETATM  112  H44 UNL     1      -4.851  -1.190   1.247  1.00  0.00           H  
HETATM  113  H45 UNL     1      -8.066  -4.171  -1.510  1.00  0.00           H  
HETATM  114  H46 UNL     1      -8.682  -3.448   0.077  1.00  0.00           H  
HETATM  115  H47 UNL     1      -8.887  -2.603  -1.488  1.00  0.00           H  
HETATM  116  H48 UNL     1      -5.286   1.320   0.101  1.00  0.00           H  
HETATM  117  H49 UNL     1      -4.149   2.671   0.232  1.00  0.00           H  
HETATM  118  H50 UNL     1      -5.362   1.888  -2.487  1.00  0.00           H  
HETATM  119  H51 UNL     1      -4.292   3.230  -2.109  1.00  0.00           H  
HETATM  120  H52 UNL     1      -7.574   5.273   0.614  1.00  0.00           H  
HETATM  121  H53 UNL     1      -8.324   3.801   1.328  1.00  0.00           H  
HETATM  122  H54 UNL     1      -8.588   4.198  -0.384  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   72   73
CONECT    6    7   74   75
CONECT    7    8    8   28
CONECT    8    9   14
CONECT    9   10   76   77
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   78   79   80
CONECT   14   15   15   29
CONECT   15   16   81
CONECT   16   17   62   62
CONECT   17   18   82
CONECT   18   19   55   55
CONECT   19   20   20   83
CONECT   20   21   48
CONECT   21   22   22
CONECT   22   23   42
CONECT   23   24   24   84
CONECT   24   25   35
CONECT   25   26   85
CONECT   26   27   27   30
CONECT   27   28   86
CONECT   28   29   29
CONECT   30   31   35   35
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   87   88   89
CONECT   35   36
CONECT   36   37   90   91
CONECT   37   38   92   93
CONECT   38   39   39   40
CONECT   40   41
CONECT   41   94   95   96
CONECT   42   43   48   48
CONECT   43   44   97   98
CONECT   44   45   45   46
CONECT   46   47
CONECT   47   99  100  101
CONECT   48   49
CONECT   49   50  102  103
CONECT   50   51  104  105
CONECT   51   52   52   53
CONECT   53   54
CONECT   54  106  107  108
CONECT   55   56   62
CONECT   56   57  109  110
CONECT   57   58  111  112
CONECT   58   59   59   60
CONECT   60   61
CONECT   61  113  114  115
CONECT   62   63
CONECT   63   64  116  117
CONECT   64   65  118  119
CONECT   65   66   66   67
CONECT   67   68
CONECT   68  120  121  122
END

HMDB0000869
     RDKit          3D
Uroporphyrin II
122126  0  0  0  0  0  0  0  0999 V2000
    4.2393    7.9678    3.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758    6.9514    3.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    5.7119    3.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    5.4901    4.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    4.6402    3.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    5.1668    1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.2252    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764    4.3517    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    5.5160    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    6.1910   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    7.1471   -0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    5.8290   -1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    6.4749   -2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    3.1699   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011    2.6938   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    1.3591   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    0.2709   -1.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -0.7656   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -2.1229   -1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -2.9195   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -2.2298   -0.9676 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -3.1328   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -2.5994   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694   -1.2477   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -0.2368    0.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7113   -4.4592   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8619   -5.9652    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582   -5.5762    1.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isouroporphyrin (II) octamethyl ester	HMDB
Uroporphyrin I octamethyl ester	HMDB
Methyl 9,19-bis(2-methoxy-2-oxoethyl)-5,10,14,15,20-pentakis(3-methoxy-3-oxopropyl)-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-undecaene-4-carboxylic acid	HMDB

Chemical Formula

C₄₈H₅₄N₄O₁₆

Average Molecular Weight

942.9596

Monoisotopic Molecular Weight

942.3534817

IUPAC Name

methyl 9,19-bis(2-methoxy-2-oxoethyl)-5,10,14,15,20-pentakis(3-methoxy-3-oxopropyl)-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-undecaene-4-carboxylate

Traditional Name

uroporphyrin II

CAS Registry Number

531-42-0

SMILES

COC(=O)CCC1=C(CCC(=O)OC)/C2=C/C3=N/C(=C\C4=C(C(=O)OC)C(CCC(=O)OC)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(=O)OC)=C4CC(=O)OC)/C(CCC(=O)OC)=C3CC(=O)OC

InChI Identifier

InChI=1S/C48H54N4O16/c1-61-40(53)14-9-25-26(10-15-41(54)62-2)33-22-37-31(20-46(59)67-7)28(12-17-43(56)64-4)35(51-37)24-39-47(48(60)68-8)29(13-18-44(57)65-5)36(52-39)23-38-30(19-45(58)66-6)27(11-16-42(55)63-3)34(50-38)21-32(25)49-33/h21-24,49,52H,9-20H2,1-8H3/b32-21-,33-22-,34-21-,35-24-,36-23-,37-22-,38-23-,39-24-

InChI Key

JXFYRPWVBHUVFB-BGKHBZPASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Porphyrins

Direct Parent

Porphyrins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0000869)
Cell membrane (HMDB: HMDB0000869)

Source

Endogenous

Endogenous (HMDB: HMDB0000869)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	2.91	ALOGPS
logP	5.34	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	10.87	ChemAxon
pKa (Strongest Basic)	4.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	267.76 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	240.02 m³·mol⁻¹	ChemAxon
Polarizability	102.6 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]+	292.849	32859911
AllCCS	[M-H]-	296.132	32859911
DeepCCS	[M+H]+	293.881	30932474
DeepCCS	[M-H]-	291.986	30932474
DeepCCS	[M-2H]-	325.878	30932474
DeepCCS	[M+Na]+	299.899	30932474
AllCCS	[M+H]+	292.8	32859911
AllCCS	[M+H-H2O]+	292.7	32859911
AllCCS	[M+NH4]+	293.0	32859911
AllCCS	[M+Na]+	293.0	32859911
AllCCS	[M-H]-	296.1	32859911
AllCCS	[M+Na-2H]-	302.1	32859911
AllCCS	[M+HCOO]-	308.7	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrin II 10V, Positive-QTOF	splash10-03fr-0000000096-a928397c25424ae241c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrin II 20V, Positive-QTOF	splash10-05qi-0000000091-b4d6d121e7b31a5e9f36	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrin II 40V, Positive-QTOF	splash10-0ab9-0000000090-517b06f58650cbfd00ab	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrin II 10V, Negative-QTOF	splash10-0a7i-0000000098-35d787e1d1483933fc7b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrin II 20V, Negative-QTOF	splash10-0059-0000000092-4ddf070c250620e5ea59	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrin II 40V, Negative-QTOF	splash10-01u0-0000000094-30d9925cac75c2221019	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrin II 10V, Negative-QTOF	splash10-004i-0000000090-b727d53615120b62028c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrin II 20V, Negative-QTOF	splash10-0ug0-0000000090-77aadcd1d8871c2aa591	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrin II 40V, Negative-QTOF	splash10-0zmi-0000000190-c88262c13df96cdf9ee2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrin II 10V, Positive-QTOF	splash10-000i-0000000293-0ffa1b0f6112c5f83736	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrin II 20V, Positive-QTOF	splash10-000b-0000000590-f1226455ce044e36d3cb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrin II 40V, Positive-QTOF	splash10-01pt-1000000290-59b570ec2fcda1babcc0	2021-09-25	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

FDB022291

KNApSAcK ID

Not Available

Chemspider ID

4575518

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5830

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

Arsenault, G. P.; Bullock, E.; MacDonald, S. F. Pyrromethanes and porphyrins therefrom. Journal of the American Chemical Society (1960), 82 4384-9.

Material Safety Data Sheet (MSDS)

Not Available

General References

Soga T, Kakazu Y, Robert M, Tomita M, Nishioka T: Qualitative and quantitative analysis of amino acids by capillary electrophoresis-electrospray ionization-tandem mass spectrometry. Electrophoresis. 2004 Jul;25(13):1964-72. [PubMed:15237395 ]

Showing metabocard for Uroporphyrin II (HMDB0000869)

MOL for HMDB0000869 (Uroporphyrin II)

3D MOL for HMDB0000869 (Uroporphyrin II)

3D SDF for HMDB0000869 (Uroporphyrin II)

3D-SDF for HMDB0000869 (Uroporphyrin II)

PDB for HMDB0000869 (Uroporphyrin II)

3D PDB for HMDB0000869 (Uroporphyrin II)

SMILES for HMDB0000869 (Uroporphyrin II)

INCHI for HMDB0000869 (Uroporphyrin II)

Structure for HMDB0000869 (Uroporphyrin II)

3D Structure for HMDB0000869 (Uroporphyrin II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra