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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:42 UTC

Update Date

2020-02-26 21:23:56 UTC

HMDB ID

HMDB0002211

Secondary Accession Numbers

HMDB02211

Metabolite Identification

Common Name

Uroporphyrinogen I

Description

Uroporphyrinogen I, also known as uro'gen I, 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. Uroporphyrinogen I exists in all living species, ranging from bacteria to plants to humans. In humans, uroporphyrinogen I is involved in the metabolic disorder called the acute intermittent porphyria pathway. Uroporphyrinogen I has been detected, but not quantified in, several different foods, such as tindas (Citrullus lanatus var. fistulosus), chickens (Gallus gallus), common buckwheats (Fagopyrum esculentum), mexican groundcherries (Physalis philadelphica var. immaculata), and cherimoyas (Annona cherimola). This could make uroporphyrinogen I a potential biomarker for the consumption of these foods. Uroporphyrinogen I is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Uroporphyrinogen I.

Structure

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


  Mrv0541 02231219262D          

 60 64  0  0  0  0            999 V2000
   29.3550   -4.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9995  -11.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7651   -5.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2438  -11.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9574   -7.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2888   -3.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4367  -12.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7262   -9.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1865   -3.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8598  -10.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8999   -6.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3035  -12.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4407   -8.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1278  -12.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5978   -4.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4054   -8.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3490   -7.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6155   -8.4530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1362   -8.4530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3766   -9.5828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6037  -11.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3174   -6.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4416  -10.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0585   -5.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2368   -5.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5423   -9.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2131   -7.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4103  -11.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1552   -9.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2786  -11.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4470   -5.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5400   -7.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9166   -9.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8891   -7.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8642   -9.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8365   -7.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0504  -11.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6608   -6.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1003  -10.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5333   -4.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3010   -7.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7779   -4.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9477  -12.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4408   -8.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0382   -6.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1114   -9.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6680   -7.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7150  -10.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0838   -7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6874   -6.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0382  -10.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6680   -9.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7620   -6.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8835   -8.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8697   -8.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9636  -10.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8697   -8.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7896  -10.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9360   -6.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8835   -8.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 39  1  0  0  0  0
  3 38  1  0  0  0  0
  4 37  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 40  2  0  0  0  0
 10 39  2  0  0  0  0
 11 38  2  0  0  0  0
 12 37  2  0  0  0  0
 13 44  2  0  0  0  0
 14 43  2  0  0  0  0
 15 42  2  0  0  0  0
 16 41  2  0  0  0  0
 17 45  1  0  0  0  0
 17 50  1  0  0  0  0
 18 46  1  0  0  0  0
 18 49  1  0  0  0  0
 19 47  1  0  0  0  0
 19 52  1  0  0  0  0
 20 48  1  0  0  0  0
 20 51  1  0  0  0  0
 21 28  1  0  0  0  0
 21 37  1  0  0  0  0
 22 27  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 44  1  0  0  0  0
 29 57  1  0  0  0  0
 30 43  1  0  0  0  0
 30 58  1  0  0  0  0
 31 42  1  0  0  0  0
 31 59  1  0  0  0  0
 32 41  1  0  0  0  0
 32 60  1  0  0  0  0
 33 48  1  0  0  0  0
 33 52  1  0  0  0  0
 34 47  1  0  0  0  0
 34 50  1  0  0  0  0
 35 46  1  0  0  0  0
 35 51  1  0  0  0  0
 36 45  1  0  0  0  0
 36 49  1  0  0  0  0
 45 53  2  0  0  0  0
 46 54  2  0  0  0  0
 47 55  2  0  0  0  0
 48 56  2  0  0  0  0
 49 60  2  0  0  0  0
 50 59  2  0  0  0  0
 51 58  2  0  0  0  0
 52 57  2  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END

HMDB0002211
     RDKit          3D
Uroporphyrinogen I
104108  0  0  0  0  0  0  0  0999 V2000
    7.0854    1.2739    1.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    0.8761    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    1.0883    0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581    0.1744    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    0.0804    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -0.6077    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -0.1076   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -1.0678   -0.9957 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -2.1512   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -1.9058    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -2.8225    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636   -3.4759    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189   -3.3346   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127   -4.3309    1.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -3.4677   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -3.2865   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -2.4743    0.8094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -2.5975    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -3.5017   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -3.9477   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866   -2.9615   -2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244   -1.8992   -2.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   -3.2421   -2.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -3.9490   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -4.9790   -1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -6.3273   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -6.4718   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -6.7689   -0.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -6.2751    1.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068   -1.8147    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -0.3421    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    0.5281    0.7882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    1.6758    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    1.5504   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525    2.6092   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    2.7811   -2.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    2.1301   -2.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484    3.7287   -3.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    0.2785    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851   -0.2617   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732   -0.1608    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0010   -0.8595    2.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -0.2812    3.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3974   -2.1616    2.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    2.9590    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    2.8220   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    1.8753   -0.8488 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735    2.1511   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183    3.3014    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    4.0099    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    4.8030   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    4.8563   -1.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    5.5207   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    3.7446    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    4.9553    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    6.0867    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    7.2604    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    7.1848    2.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    8.4516    0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    1.3219   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3270    0.9385    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971   -0.7976   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9864    0.8273   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    1.0715    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2934   -0.5959    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -0.9578   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200   -3.6034    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -2.2498    2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435   -5.3230    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -4.0812   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -4.1504    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -1.8511    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -4.9379   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -4.1263   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916   -2.4616   -3.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -4.7998   -2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -5.0236   -2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -7.1455   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -6.5981   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -6.0943    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666   -2.2683    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787   -2.0097    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    0.3311    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769    3.5419   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219    2.3442   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892    4.3423   -3.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0665    0.3350   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561   -1.3079   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6715    0.9179    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4843   -0.5291    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4100   -2.4667    3.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    3.6254    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    3.5623   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    1.0520   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    4.5529    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    3.1996    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127    6.1581   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6974    6.4112   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    5.8278   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    8.9608    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692    1.8142   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    1.4920   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
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 21 22  2  0
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 60  7  1  0
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 56100  1  0
 56101  1  0
 59102  1  0
 60103  1  0
 60104  1  0
M  END


  Mrv0541 02231219262D          

 60 64  0  0  0  0            999 V2000
   29.3550   -4.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9995  -11.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7651   -5.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2438  -11.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9574   -7.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2888   -3.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4367  -12.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7262   -9.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1865   -3.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8598  -10.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8999   -6.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3035  -12.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4407   -8.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1278  -12.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5978   -4.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4054   -8.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6155   -8.4530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.3766   -9.5828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6037  -11.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3174   -6.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4416  -10.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0585   -5.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2368   -5.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5423   -9.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2131   -7.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4103  -11.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1552   -9.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2786  -11.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4470   -5.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5400   -7.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9166   -9.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8891   -7.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8642   -9.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8365   -7.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0504  -11.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6608   -6.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1003  -10.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5333   -4.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3010   -7.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7779   -4.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9477  -12.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4408   -8.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0382   -6.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1114   -9.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6680   -7.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7150  -10.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0838   -7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6874   -6.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0382  -10.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6680   -9.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7620   -6.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8835   -8.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8697   -8.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9636  -10.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8697   -8.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7896  -10.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9360   -6.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8835   -8.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 39  1  0  0  0  0
  3 38  1  0  0  0  0
  4 37  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 40  2  0  0  0  0
 10 39  2  0  0  0  0
 11 38  2  0  0  0  0
 12 37  2  0  0  0  0
 13 44  2  0  0  0  0
 14 43  2  0  0  0  0
 15 42  2  0  0  0  0
 16 41  2  0  0  0  0
 17 45  1  0  0  0  0
 17 50  1  0  0  0  0
 18 46  1  0  0  0  0
 18 49  1  0  0  0  0
 19 47  1  0  0  0  0
 19 52  1  0  0  0  0
 20 48  1  0  0  0  0
 20 51  1  0  0  0  0
 21 28  1  0  0  0  0
 21 37  1  0  0  0  0
 22 27  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 44  1  0  0  0  0
 29 57  1  0  0  0  0
 30 43  1  0  0  0  0
 30 58  1  0  0  0  0
 31 42  1  0  0  0  0
 31 59  1  0  0  0  0
 32 41  1  0  0  0  0
 32 60  1  0  0  0  0
 33 48  1  0  0  0  0
 33 52  1  0  0  0  0
 34 47  1  0  0  0  0
 34 50  1  0  0  0  0
 35 46  1  0  0  0  0
 35 51  1  0  0  0  0
 36 45  1  0  0  0  0
 36 49  1  0  0  0  0
 45 53  2  0  0  0  0
 46 54  2  0  0  0  0
 47 55  2  0  0  0  0
 48 56  2  0  0  0  0
 49 60  2  0  0  0  0
 50 59  2  0  0  0  0
 51 58  2  0  0  0  0
 52 57  2  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002211

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC1=C2CC3=C(CC(O)=O)C(CCC(O)=O)=C(CC4=C(CC(O)=O)C(CCC(O)=O)=C(CC5=C(CC(O)=O)C(CCC(O)=O)=C(CC(N2)=C1CC(O)=O)N5)N4)N3

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)

> <INCHI_KEY>
QTTNOSKSLATGQB-UHFFFAOYSA-N

> <FORMULA>
C40H44N4O16

> <MOLECULAR_WEIGHT>
836.7946

> <EXACT_MASS>
836.27523138

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
84.04885896753298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.3885468186666658

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.637787417773223

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2696010339864108

> <JCHEM_POLAR_SURFACE_AREA>
361.56000000000006

> <JCHEM_REFRACTIVITY>
206.92640000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uroporphyrinogen I

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002211
     RDKit          3D
Uroporphyrinogen I
104108  0  0  0  0  0  0  0  0999 V2000
    7.0854    1.2739    1.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    0.8761    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    1.0883    0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581    0.1744    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    0.0804    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -0.6077    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -0.1076   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -1.0678   -0.9957 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -2.1512   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -1.9058    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -2.8225    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636   -3.4759    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189   -3.3346   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127   -4.3309    1.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -3.4677   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -3.2865   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -2.4743    0.8094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -2.5975    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -3.5017   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -3.9477   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866   -2.9615   -2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244   -1.8992   -2.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   -3.2421   -2.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -3.9490   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -4.9790   -1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -6.3273   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -6.4718   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -6.7689   -0.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -6.2751    1.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068   -1.8147    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -0.3421    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    0.5281    0.7882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    1.6758    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    1.5504   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525    2.6092   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    2.7811   -2.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    2.1301   -2.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484    3.7287   -3.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    0.2785    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851   -0.2617   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732   -0.1608    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0010   -0.8595    2.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -0.2812    3.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3974   -2.1616    2.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    2.9590    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    2.8220   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    1.8753   -0.8488 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735    2.1511   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183    3.3014    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    4.0099    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    4.8030   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    4.8563   -1.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    5.5207   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    3.7446    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    4.9553    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4968    7.2604    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    7.1848    2.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    8.4516    0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3270    0.9385    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4843   -0.5291    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4100   -2.4667    3.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1492    3.5623   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    1.0520   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    4.5529    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    3.1996    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127    6.1581   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159    4.6133    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    5.2159    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    6.4112   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    5.8278   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    8.9608    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692    1.8142   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    1.4920   -2.1883 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  O   UNK     0      54.796  -8.960   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      55.999 -21.409   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      42.495 -10.088   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      43.388 -21.942   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      57.787 -13.686   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      47.206  -7.311   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      51.215 -24.195   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      40.556 -17.320   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      52.615  -7.424   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      57.605 -19.279   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      40.880 -12.211   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      45.367 -23.731   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      41.889 -15.010   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      48.772 -23.125   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      49.649  -8.381   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      56.757 -16.146   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      49.185 -13.670   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      51.549 -15.779   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      46.921 -15.779   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      49.236 -17.888   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      45.927 -21.123   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.526 -12.548   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      54.958 -18.954   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      52.376 -10.081   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      50.842  -9.943   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      55.146 -17.425   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      43.331 -14.076   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      47.433 -21.446   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      43.223 -17.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.920 -21.544   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      47.501  -9.962   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      55.141 -14.024   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      46.511 -18.401   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      46.460 -13.105   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      52.013 -18.401   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      51.961 -13.105   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.894 -22.265   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.300 -11.616   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      56.187 -19.881   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      53.262  -8.822   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      56.562 -14.619   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      48.119  -8.552   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      50.302 -22.955   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      41.889 -16.550   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      50.471 -12.641   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      52.475 -16.911   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      46.047 -14.595   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      48.001 -18.865   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      52.423 -14.544   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      47.950 -12.693   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      50.471 -18.814   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      46.047 -16.962   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      49.956 -11.202   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      53.916 -16.498   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      44.557 -15.008   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      48.465 -20.304   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      44.557 -16.550   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      50.007 -20.304   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      48.414 -11.202   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      53.916 -14.956   0.000  0.00  0.00           C+0
CONECT    1   40                                                            
CONECT    2   39                                                            
CONECT    3   38                                                            
CONECT    4   37                                                            
CONECT    5   41                                                            
CONECT    6   42                                                            
CONECT    7   43                                                            
CONECT    8   44                                                            
CONECT    9   40                                                            
CONECT   10   39                                                            
CONECT   11   38                                                            
CONECT   12   37                                                            
CONECT   13   44                                                            
CONECT   14   43                                                            
CONECT   15   42                                                            
CONECT   16   41                                                            
CONECT   17   45   50                                                       
CONECT   18   46   49                                                       
CONECT   19   47   52                                                       
CONECT   20   48   51                                                       
CONECT   21   28   37                                                       
CONECT   22   27   38                                                       
CONECT   23   26   39                                                       
CONECT   24   25   40                                                       
CONECT   25   24   53                                                       
CONECT   26   23   54                                                       
CONECT   27   22   55                                                       
CONECT   28   21   56                                                       
CONECT   29   44   57                                                       
CONECT   30   43   58                                                       
CONECT   31   42   59                                                       
CONECT   32   41   60                                                       
CONECT   33   48   52                                                       
CONECT   34   47   50                                                       
CONECT   35   46   51                                                       
CONECT   36   45   49                                                       
CONECT   37    4   12   21                                                  
CONECT   38    3   11   22                                                  
CONECT   39    2   10   23                                                  
CONECT   40    1    9   24                                                  
CONECT   41    5   16   32                                                  
CONECT   42    6   15   31                                                  
CONECT   43    7   14   30                                                  
CONECT   44    8   13   29                                                  
CONECT   45   17   36   53                                                  
CONECT   46   18   35   54                                                  
CONECT   47   19   34   55                                                  
CONECT   48   20   33   56                                                  
CONECT   49   18   36   60                                                  
CONECT   50   17   34   59                                                  
CONECT   51   20   35   58                                                  
CONECT   52   19   33   57                                                  
CONECT   53   25   45   59                                                  
CONECT   54   26   46   60                                                  
CONECT   55   27   47   57                                                  
CONECT   56   28   48   58                                                  
CONECT   57   29   52   55                                                  
CONECT   58   30   51   56                                                  
CONECT   59   31   50   53                                                  
CONECT   60   32   49   54                                                  
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

COMPND    HMDB0002211
HETATM    1  O1  UNL     1       7.085   1.274   1.997  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.284   0.876   0.823  1.00  0.00           C  
HETATM    3  O2  UNL     1       8.506   1.088   0.248  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.158   0.174   0.089  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.946   0.080   0.991  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.787  -0.608   0.307  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.926  -0.108  -0.662  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.032  -1.068  -0.996  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.295  -2.151  -0.263  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.402  -1.906   0.576  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.059  -2.822   1.555  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.264  -3.476   1.074  1.00  0.00           C  
HETATM   13  O3  UNL     1       5.719  -3.335  -0.087  1.00  0.00           O  
HETATM   14  O4  UNL     1       6.013  -4.331   1.904  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.526  -3.468  -0.202  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.031  -3.286  -0.021  1.00  0.00           C  
HETATM   17  N2  UNL     1      -0.636  -2.474   0.809  1.00  0.00           N  
HETATM   18  C12 UNL     1      -1.952  -2.597   0.497  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.132  -3.502  -0.537  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.406  -3.948  -1.219  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.887  -2.961  -2.187  1.00  0.00           C  
HETATM   22  O5  UNL     1      -3.224  -1.899  -2.338  1.00  0.00           O  
HETATM   23  O6  UNL     1      -5.049  -3.242  -2.890  1.00  0.00           O  
HETATM   24  C16 UNL     1      -0.870  -3.949  -0.874  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.628  -4.979  -1.922  1.00  0.00           C  
HETATM   26  C18 UNL     1      -0.544  -6.327  -1.262  1.00  0.00           C  
HETATM   27  C19 UNL     1       0.515  -6.472  -0.261  1.00  0.00           C  
HETATM   28  O7  UNL     1       1.707  -6.769  -0.548  1.00  0.00           O  
HETATM   29  O8  UNL     1       0.218  -6.275   1.088  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.107  -1.815   1.102  1.00  0.00           C  
HETATM   31  C21 UNL     1      -3.116  -0.342   0.700  1.00  0.00           C  
HETATM   32  N3  UNL     1      -2.088   0.528   0.788  1.00  0.00           N  
HETATM   33  C22 UNL     1      -2.481   1.676   0.236  1.00  0.00           C  
HETATM   34  C23 UNL     1      -3.815   1.550  -0.219  1.00  0.00           C  
HETATM   35  C24 UNL     1      -4.653   2.609  -0.896  1.00  0.00           C  
HETATM   36  C25 UNL     1      -4.258   2.781  -2.304  1.00  0.00           C  
HETATM   37  O9  UNL     1      -3.354   2.130  -2.852  1.00  0.00           O  
HETATM   38  O10 UNL     1      -4.948   3.729  -3.042  1.00  0.00           O  
HETATM   39  C26 UNL     1      -4.202   0.279   0.081  1.00  0.00           C  
HETATM   40  C27 UNL     1      -5.585  -0.262  -0.170  1.00  0.00           C  
HETATM   41  C28 UNL     1      -6.473  -0.161   1.036  1.00  0.00           C  
HETATM   42  C29 UNL     1      -6.001  -0.860   2.219  1.00  0.00           C  
HETATM   43  O11 UNL     1      -5.226  -0.281   3.020  1.00  0.00           O  
HETATM   44  O12 UNL     1      -6.397  -2.162   2.474  1.00  0.00           O  
HETATM   45  C30 UNL     1      -1.707   2.959   0.007  1.00  0.00           C  
HETATM   46  C31 UNL     1      -0.222   2.822  -0.193  1.00  0.00           C  
HETATM   47  N4  UNL     1       0.466   1.875  -0.849  1.00  0.00           N  
HETATM   48  C32 UNL     1       1.774   2.151  -0.669  1.00  0.00           C  
HETATM   49  C33 UNL     1       1.918   3.301   0.107  1.00  0.00           C  
HETATM   50  C34 UNL     1       3.181   4.010   0.527  1.00  0.00           C  
HETATM   51  C35 UNL     1       3.758   4.803  -0.547  1.00  0.00           C  
HETATM   52  O13 UNL     1       3.222   4.856  -1.670  1.00  0.00           O  
HETATM   53  O14 UNL     1       4.915   5.521  -0.353  1.00  0.00           O  
HETATM   54  C36 UNL     1       0.659   3.745   0.422  1.00  0.00           C  
HETATM   55  C37 UNL     1       0.304   4.955   1.233  1.00  0.00           C  
HETATM   56  C38 UNL     1      -0.156   6.087   0.382  1.00  0.00           C  
HETATM   57  C39 UNL     1      -0.497   7.260   1.230  1.00  0.00           C  
HETATM   58  O15 UNL     1      -0.366   7.185   2.471  1.00  0.00           O  
HETATM   59  O16 UNL     1      -0.962   8.452   0.689  1.00  0.00           O  
HETATM   60  C40 UNL     1       2.958   1.322  -1.138  1.00  0.00           C  
HETATM   61  H1  UNL     1       9.327   0.938   0.852  1.00  0.00           H  
HETATM   62  H2  UNL     1       6.597  -0.798  -0.183  1.00  0.00           H  
HETATM   63  H3  UNL     1       5.986   0.827  -0.791  1.00  0.00           H  
HETATM   64  H4  UNL     1       4.686   1.071   1.343  1.00  0.00           H  
HETATM   65  H5  UNL     1       5.293  -0.596   1.819  1.00  0.00           H  
HETATM   66  H6  UNL     1       1.242  -0.958  -1.784  1.00  0.00           H  
HETATM   67  H7  UNL     1       3.320  -3.603   1.806  1.00  0.00           H  
HETATM   68  H8  UNL     1       4.361  -2.250   2.473  1.00  0.00           H  
HETATM   69  H9  UNL     1       6.043  -5.323   1.674  1.00  0.00           H  
HETATM   70  H10 UNL     1       1.768  -4.081  -1.123  1.00  0.00           H  
HETATM   71  H11 UNL     1       1.930  -4.150   0.578  1.00  0.00           H  
HETATM   72  H12 UNL     1      -0.209  -1.851   1.615  1.00  0.00           H  
HETATM   73  H13 UNL     1      -3.237  -4.938  -1.682  1.00  0.00           H  
HETATM   74  H14 UNL     1      -4.120  -4.126  -0.378  1.00  0.00           H  
HETATM   75  H15 UNL     1      -5.592  -2.462  -3.285  1.00  0.00           H  
HETATM   76  H16 UNL     1       0.356  -4.800  -2.402  1.00  0.00           H  
HETATM   77  H17 UNL     1      -1.456  -5.024  -2.648  1.00  0.00           H  
HETATM   78  H18 UNL     1      -0.404  -7.145  -2.009  1.00  0.00           H  
HETATM   79  H19 UNL     1      -1.508  -6.598  -0.751  1.00  0.00           H  
HETATM   80  H20 UNL     1       0.937  -6.094   1.777  1.00  0.00           H  
HETATM   81  H21 UNL     1      -4.067  -2.268   0.682  1.00  0.00           H  
HETATM   82  H22 UNL     1      -3.279  -2.010   2.162  1.00  0.00           H  
HETATM   83  H23 UNL     1      -1.110   0.331   1.291  1.00  0.00           H  
HETATM   84  H24 UNL     1      -4.477   3.542  -0.333  1.00  0.00           H  
HETATM   85  H25 UNL     1      -5.722   2.344  -0.783  1.00  0.00           H  
HETATM   86  H26 UNL     1      -4.389   4.342  -3.647  1.00  0.00           H  
HETATM   87  H27 UNL     1      -6.066   0.335  -0.979  1.00  0.00           H  
HETATM   88  H28 UNL     1      -5.456  -1.308  -0.489  1.00  0.00           H  
HETATM   89  H29 UNL     1      -6.672   0.918   1.306  1.00  0.00           H  
HETATM   90  H30 UNL     1      -7.484  -0.529   0.690  1.00  0.00           H  
HETATM   91  H31 UNL     1      -6.410  -2.467   3.444  1.00  0.00           H  
HETATM   92  H32 UNL     1      -1.951   3.625   0.864  1.00  0.00           H  
HETATM   93  H33 UNL     1      -2.149   3.562  -0.845  1.00  0.00           H  
HETATM   94  H34 UNL     1       0.042   1.052  -1.466  1.00  0.00           H  
HETATM   95  H35 UNL     1       2.943   4.553   1.457  1.00  0.00           H  
HETATM   96  H36 UNL     1       3.893   3.200   0.863  1.00  0.00           H  
HETATM   97  H37 UNL     1       5.313   6.158  -1.029  1.00  0.00           H  
HETATM   98  H38 UNL     1      -0.516   4.613   1.921  1.00  0.00           H  
HETATM   99  H39 UNL     1       1.138   5.216   1.894  1.00  0.00           H  
HETATM  100  H40 UNL     1       0.697   6.411  -0.260  1.00  0.00           H  
HETATM  101  H41 UNL     1      -0.977   5.828  -0.304  1.00  0.00           H  
HETATM  102  H42 UNL     1      -0.399   8.961   0.017  1.00  0.00           H  
HETATM  103  H43 UNL     1       3.869   1.814  -0.680  1.00  0.00           H  
HETATM  104  H44 UNL     1       3.218   1.492  -2.188  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7    7   10
CONECT    7    8   60
CONECT    8    9   66
CONECT    9   10   10   15
CONECT   10   11
CONECT   11   12   67   68
CONECT   12   13   13   14
CONECT   14   69
CONECT   15   16   70   71
CONECT   16   17   24   24
CONECT   17   18   72
CONECT   18   19   19   30
CONECT   19   20   24
CONECT   20   21   73   74
CONECT   21   22   22   23
CONECT   23   75
CONECT   24   25
CONECT   25   26   76   77
CONECT   26   27   78   79
CONECT   27   28   28   29
CONECT   29   80
CONECT   30   31   81   82
CONECT   31   32   39   39
CONECT   32   33   83
CONECT   33   34   34   45
CONECT   34   35   39
CONECT   35   36   84   85
CONECT   36   37   37   38
CONECT   38   86
CONECT   39   40
CONECT   40   41   87   88
CONECT   41   42   89   90
CONECT   42   43   43   44
CONECT   44   91
CONECT   45   46   92   93
CONECT   46   47   54   54
CONECT   47   48   94
CONECT   48   49   49   60
CONECT   49   50   54
CONECT   50   51   95   96
CONECT   51   52   52   53
CONECT   53   97
CONECT   54   55
CONECT   55   56   98   99
CONECT   56   57  100  101
CONECT   57   58   58   59
CONECT   59  102
CONECT   60  103  104
END

HMDB0002211
     RDKit          3D
Uroporphyrinogen I
104108  0  0  0  0  0  0  0  0999 V2000
    7.0854    1.2739    1.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    0.8761    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    1.0883    0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581    0.1744    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    0.0804    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -0.6077    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -0.1076   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -1.0678   -0.9957 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -2.1512   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -1.9058    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -2.8225    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636   -3.4759    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189   -3.3346   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127   -4.3309    1.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -3.4677   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -3.2865   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -2.4743    0.8094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -2.5975    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -3.5017   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -3.9477   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866   -2.9615   -2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244   -1.8992   -2.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   -3.2421   -2.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -3.9490   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -4.9790   -1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -6.3273   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -6.4718   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -6.7689   -0.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -6.2751    1.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068   -1.8147    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -0.3421    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    0.5281    0.7882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    1.6758    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    1.5504   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525    2.6092   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    2.7811   -2.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    2.1301   -2.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484    3.7287   -3.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    0.2785    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851   -0.2617   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732   -0.1608    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0010   -0.8595    2.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -0.2812    3.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3974   -2.1616    2.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    2.9590    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    2.8220   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    1.8753   -0.8488 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735    2.1511   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183    3.3014    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    4.0099    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    4.8030   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    4.8563   -1.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    5.5207   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    3.7446    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    4.9553    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    6.0867    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    7.2604    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    7.1848    2.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    8.4516    0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    1.3219   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3270    0.9385    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971   -0.7976   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9864    0.8273   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    1.0715    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2934   -0.5959    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -0.9578   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200   -3.6034    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -2.2498    2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435   -5.3230    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -4.0812   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -4.1504    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -1.8511    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -4.9379   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -4.1263   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916   -2.4616   -3.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -4.7998   -2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -5.0236   -2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -7.1455   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -6.5981   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -6.0943    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666   -2.2683    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787   -2.0097    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    0.3311    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769    3.5419   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219    2.3442   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892    4.3423   -3.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0665    0.3350   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561   -1.3079   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6715    0.9179    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4843   -0.5291    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4100   -2.4667    3.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    3.6254    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    3.5623   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    1.0520   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    4.5529    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    3.1996    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127    6.1581   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159    4.6133    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    5.2159    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    6.4112   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    5.8278   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    8.9608    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692    1.8142   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    1.4920   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 18 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 34 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 33 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 49 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 48 60  1  0
 10  6  1  0
 24 16  2  0
 39 31  2  0
 54 46  2  0
 60  7  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  8 66  1  0
 11 67  1  0
 11 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 17 72  1  0
 20 73  1  0
 20 74  1  0
 23 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 32 83  1  0
 35 84  1  0
 35 85  1  0
 38 86  1  0
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 44 91  1  0
 45 92  1  0
 45 93  1  0
 47 94  1  0
 50 95  1  0
 50 96  1  0
 53 97  1  0
 55 98  1  0
 55 99  1  0
 56100  1  0
 56101  1  0
 59102  1  0
 60103  1  0
 60104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,8,13,18-Tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionic acid	ChEBI
Uro'gen I	ChEBI
Uroporphyrinogen-I	ChEBI
3,8,13,18-Tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionate	Generator
3,8,13,18-Tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydro-(8ci)-2,7,12,17-porphinetetrapropionate	HMDB
3,8,13,18-Tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydro-(8ci)-2,7,12,17-porphinetetrapropionic acid	HMDB
3,8,13,18-Tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydro-21H,23H-porphine-2,7,12,17-tetrapropanoate	HMDB
3,8,13,18-Tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydro-21H,23H-porphine-2,7,12,17-tetrapropanoic acid	HMDB
3,8,13,18-Tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoate	HMDB
3,8,13,18-Tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoic acid	HMDB

Chemical Formula

C₄₀H₄₄N₄O₁₆

Average Molecular Weight

836.7946

Monoisotopic Molecular Weight

836.27523138

IUPAC Name

3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid

Traditional Name

uroporphyrinogen I

CAS Registry Number

1867-62-5

SMILES

OC(=O)CCC1=C2CC3=C(CC(O)=O)C(CCC(O)=O)=C(CC4=C(CC(O)=O)C(CCC(O)=O)=C(CC5=C(CC(O)=O)C(CCC(O)=O)=C(CC(N2)=C1CC(O)=O)N5)N4)N3

InChI Identifier

InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)

InChI Key

QTTNOSKSLATGQB-UHFFFAOYSA-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

Substituents

Porphyrin
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Azacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

uroporphyrinogen (CHEBI:28766 )
a porphyrin (CPD-11444 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Testicle (HMDB: HMDB0002211)

Organ

Testis (HMDB: HMDB0002211)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002211)

Source

Endogenous

Endogenous (HMDB: HMDB0002211)

Plant

Animal

Animal (HMDB: HMDB0002211)

Exogenous

Food

Food (HMDB: HMDB0002211)

Animal origin

Poultry

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Porphyrin Metabolism (HMDB: HMDB0002211)
Porphyrin Metabolism (PathBank: SMP0002363)

Acute intermittent porphyria (HMDB: HMDB0002211)

Disease pathway

Acute Intermittent Porphyria (PathBank: SMP0000344)
Porphyria Variegata (PV) (PathBank: SMP0000346)
Congenital Erythropoietic Porphyria (CEP) or Gunther Disease (PathBank: SMP0000345)
Hereditary Coproporphyria (HCP) (PathBank: SMP0000342)

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	0.044 g/L	ALOGPS
logP	0.67	ALOGPS
logP	1.39	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	361.56 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	206.93 m³·mol⁻¹	ChemAxon
Polarizability	84.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	263.533	30932474
DeepCCS	[M-H]-	261.39	30932474
DeepCCS	[M-2H]-	295.066	30932474
DeepCCS	[M+Na]+	269.349	30932474
AllCCS	[M+H]+	276.4	32859911
AllCCS	[M+H-H2O]+	276.4	32859911
AllCCS	[M+NH4]+	276.3	32859911
AllCCS	[M+Na]+	276.3	32859911
AllCCS	[M-H]-	270.9	32859911
AllCCS	[M+Na-2H]-	275.8	32859911
AllCCS	[M+HCOO]-	281.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Uroporphyrinogen I	OC(=O)CCC1=C2CC3=C(CC(O)=O)C(CCC(O)=O)=C(CC4=C(CC(O)=O)C(CCC(O)=O)=C(CC5=C(CC(O)=O)C(CCC(O)=O)=C(CC(N2)=C1CC(O)=O)N5)N4)N3	6641.8	Standard polar	33892256
Uroporphyrinogen I	OC(=O)CCC1=C2CC3=C(CC(O)=O)C(CCC(O)=O)=C(CC4=C(CC(O)=O)C(CCC(O)=O)=C(CC5=C(CC(O)=O)C(CCC(O)=O)=C(CC(N2)=C1CC(O)=O)N5)N4)N3	5539.5	Standard non polar	33892256
Uroporphyrinogen I	OC(=O)CCC1=C2CC3=C(CC(O)=O)C(CCC(O)=O)=C(CC4=C(CC(O)=O)C(CCC(O)=O)=C(CC5=C(CC(O)=O)C(CCC(O)=O)=C(CC(N2)=C1CC(O)=O)N5)N4)N3	7657.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen I 10V, Positive-QTOF	splash10-0gi0-0000000790-66d58d00c9ac805a86dd	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen I 20V, Positive-QTOF	splash10-05fr-0000000910-4ff4ea54a281f8d6b0d1	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen I 40V, Positive-QTOF	splash10-0adi-0000000900-919f095ae5cb2c3e6cd2	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen I 10V, Negative-QTOF	splash10-000i-0000000790-5f547e23817fab228be1	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen I 20V, Negative-QTOF	splash10-00y0-1000000940-4d4fc3a395b4bfdd41db	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen I 40V, Negative-QTOF	splash10-05fr-5000000900-f49d69c9724b023caf67	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen I 10V, Positive-QTOF	splash10-0g4i-0000000960-0125e055eb61d33157a3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen I 20V, Positive-QTOF	splash10-000t-0000000910-6066cce322481af52283	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen I 40V, Positive-QTOF	splash10-000t-0000000900-a0d3dd169d62d3b9101a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen I 10V, Negative-QTOF	splash10-0002-0000000900-e9ab543d3cd6074dec5d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen I 20V, Negative-QTOF	splash10-0002-0000000900-d45cf1d17beafd43554e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen I 40V, Negative-QTOF	splash10-00kb-0000000900-b910cfcdb3042465a8f1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Testis

Pathways

Name	SMPDB/PathBank	KEGG
Porphyrin Metabolism
Acute Intermittent Porphyria		Not Available
Porphyria Variegata (PV)		Not Available
Congenital Erythropoietic Porphyria (CEP) or Gunther Disease		Not Available
Hereditary Coproporphyria (HCP)		Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Uroporphyrinogen I

METLIN ID

6550

PubChem Compound

440775

PDB ID

Not Available

ChEBI ID

28766

Food Biomarker Ontology

Not Available

VMH ID

HC01609

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Burton, Gerardo; Fagerness, Paul E.; Hosozawa, Shigeki; Jordan, Peter M.; Scott, A. Ian. Carbon-13 NMR evidence for a new intermediate, pre-uroporphyrinogen, in the enzymic transformation of porphobilinogen into uroporphyrinogens I and III. Journal of the Chemical Society, Chemical Communications (1979), (5), 202-4.

Material Safety Data Sheet (MSDS)

Not Available

General References

Maines MD, Mayer RD: Inhibition of testicular cytochrome P-450-dependent steroid biosynthesis by cis-platinum. Reversal by human chorionic gonadotropin. J Biol Chem. 1985 May 25;260(10):6063-8. [PubMed:4039724 ]
Mukerji SK, Pimstone NR: Defective human erythrocyte uroporphyrinogen decarboxylase in familial porphyria cutanea tarda: the metabolic lesion or the result of endogenous porphyrinemia? Biochem Biophys Res Commun. 1988 Jul 15;154(1):39-46. [PubMed:3395340 ]

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

Reactions

Uroporphyrinogen I → Coproporphyrinogen I + Carbon dioxide	details

Enzyme Details

2. Uroporphyrinogen-III synthase

General function:: Involved in uroporphyrinogen-III synthase activity
Specific function:: Catalyzes cyclization of the linear tetrapyrrole, hydroxymethylbilane, to the macrocyclic uroporphyrinogen III, the branch point for the various sub-pathways leading to the wide diversity of porphyrins. Porphyrins act as cofactors for a multitude of enzymes that perform a variety of processes within the cell such as methionine synthesis (vitamin B12) or oxygen transport (heme).
Gene Name:: UROS
Uniprot ID:: P10746
Molecular weight:: 28627.37

Showing metabocard for Uroporphyrinogen I (HMDB0002211)

MOL for HMDB0002211 (Uroporphyrinogen I)

3D MOL for HMDB0002211 (Uroporphyrinogen I)

3D SDF for HMDB0002211 (Uroporphyrinogen I)

3D-SDF for HMDB0002211 (Uroporphyrinogen I)

PDB for HMDB0002211 (Uroporphyrinogen I)

3D PDB for HMDB0002211 (Uroporphyrinogen I)

SMILES for HMDB0002211 (Uroporphyrinogen I)

INCHI for HMDB0002211 (Uroporphyrinogen I)

Structure for HMDB0002211 (Uroporphyrinogen I)

3D Structure for HMDB0002211 (Uroporphyrinogen I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions