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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

2020-05-07 19:45:19 UTC

HMDB ID

HMDB0001086

Secondary Accession Numbers

HMDB01086

Metabolite Identification

Common Name

Uroporphyrinogen III

Description

Uroporphyrinogen III, also known as uro'gen III, belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure. Uroporphyrinogen III exists in all living species, ranging from bacteria to plants to humans. In humans, uroporphyrinogen III is involved in the metabolic disorder called the acute intermittent porphyria pathway. Uroporphyrinogen III has been detected, but not quantified in, several different foods, such as evening primroses (Oenothera biennis), cloves (Syzygium aromaticum), common thymes (Thymus vulgaris), purple lavers (Porphyra laciniata), and coconuts (Cocos nucifera). This could make uroporphyrinogen III a potential biomarker for the consumption of these foods. Uroporphyrinogen III 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 very few articles have been published on Uroporphyrinogen III.

Structure

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

  Mrv0541 02231218552D          

 60 64  0  0  0  0            999 V2000
    0.6394   -1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941   -0.8181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -2.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -1.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -3.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -2.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797   -0.8387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -3.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -2.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -4.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -4.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    0.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9940   -1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -3.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -4.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441    2.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    2.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -2.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -4.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -4.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    0.9212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    3.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    1.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9940    1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    4.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    2.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4549    3.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618    1.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    2.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    2.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756    3.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    2.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872    2.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    4.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    4.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 32 39  2  0  0  0  0
 33 40  1  0  0  0  0
 33 41  2  0  0  0  0
 34 42  2  0  0  0  0
 34 43  1  0  0  0  0
 35 44  1  0  0  0  0
 36 45  1  0  0  0  0
 37 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  2  0  0  0  0
 45 51  1  0  0  0  0
 45 52  2  0  0  0  0
 47 53  1  0  0  0  0
 48 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  2  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
  5  7  2  0  0  0  0
 17 19  2  0  0  0  0
 29 31  2  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END

HMDB0001086
     RDKit          3D
Uroporphyrinogen III
104108  0  0  0  0  0  0  0  0999 V2000
   -7.4541   -3.5761    0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4162   -3.6853    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117   -4.8505    1.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776   -2.5328    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361   -2.4762   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -1.2635   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -1.1004    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    0.1436    0.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    0.7495   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994   -0.0924   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166    0.1863   -2.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2004    0.5660   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9490   -0.1446   -0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6735    1.8942   -1.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    2.1064   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    2.6325   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    2.0186   -1.7804 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.8386   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    3.9736   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818    5.1700   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027    4.8391    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    3.7034    1.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    5.7867    1.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    3.8589   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508    4.8615   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532    4.3467    1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    5.2423    2.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245    4.9892    3.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    6.3853    1.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    2.5582   -1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    1.4083   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    0.1589   -0.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -0.5019    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549    0.3542    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    0.0076    1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751   -0.8124    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325   -1.1462   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399   -1.2342    1.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    1.5484   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    2.7686    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054    2.8848   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472    4.0800   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    4.7741    0.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    4.3771   -1.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -1.9017    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297   -2.3925    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -1.7543    1.2320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -2.5486    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -3.7225    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -4.9276    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -5.7819    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -6.9261    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -7.0489   -0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -7.8628    1.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -3.6472    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -4.6984   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -4.2456   -1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366   -3.1546   -2.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692   -4.9901   -2.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -2.2033    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8545   -5.6522    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721   -2.7826    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0141   -1.6061    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524   -3.4099   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -2.3294   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.5779    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    0.9438   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1054   -0.7966   -2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723    2.4808   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    2.1986   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685    2.7481   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    1.0610   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148    5.3875   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    6.0232   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    6.7549    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    4.7507   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767    5.8743   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    3.2883    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    4.3735    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105    7.2703    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    3.5140   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    2.4509   -2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460   -0.2625   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086   -0.5572    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710    0.9388    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0768   -1.8450    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693    2.7015    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244    3.6631    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    3.0155   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    1.9693   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597    4.2283   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -2.0396    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -2.5854   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -0.7592    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -4.5277   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -5.4887   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -5.2149    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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M  END

  Mrv0541 02231218552D          

 60 64  0  0  0  0            999 V2000
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    1.3647   -2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 40  1  0  0  0  0
 33 41  2  0  0  0  0
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 34 43  1  0  0  0  0
 35 44  1  0  0  0  0
 36 45  1  0  0  0  0
 37 46  1  0  0  0  0
 42 47  1  0  0  0  0
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 44 49  1  0  0  0  0
 44 50  2  0  0  0  0
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 45 52  2  0  0  0  0
 47 53  1  0  0  0  0
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 53 55  1  0  0  0  0
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 54 57  2  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
  5  7  2  0  0  0  0
 17 19  2  0  0  0  0
 29 31  2  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001086

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC1=C2CC3=C(CCC(O)=O)C(CC(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)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)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>
HUHWZXWWOFSFKF-UHFFFAOYSA-N

> <FORMULA>
C40H44N4O16

> <MOLECULAR_WEIGHT>
836.7946

> <EXACT_MASS>
836.27523138

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
81.5514750357378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-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>
3.5861502444706224

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2116775904243284

> <JCHEM_POLAR_SURFACE_AREA>
361.55999999999995

> <JCHEM_REFRACTIVITY>
206.9264000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uroporphyrinogen-III

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001086
     RDKit          3D
Uroporphyrinogen III
104108  0  0  0  0  0  0  0  0999 V2000
   -7.4541   -3.5761    0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4162   -3.6853    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117   -4.8505    1.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776   -2.5328    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361   -2.4762   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -1.2635   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -1.1004    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    0.1436    0.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    0.7495   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994   -0.0924   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166    0.1863   -2.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2004    0.5660   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9490   -0.1446   -0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6735    1.8942   -1.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    2.1064   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    2.6325   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    2.0186   -1.7804 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.8386   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    3.9736   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818    5.1700   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027    4.8391    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    3.7034    1.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    5.7867    1.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    3.8589   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508    4.8615   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532    4.3467    1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    5.2423    2.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245    4.9892    3.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    6.3853    1.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    2.5582   -1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2751   -0.8124    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325   -1.1462   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399   -1.2342    1.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    1.5484   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    2.7686    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054    2.8848   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472    4.0800   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    4.7741    0.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    4.3771   -1.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -1.9017    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297   -2.3925    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -1.7543    1.2320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -2.5486    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -3.7225    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -4.9276    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -5.7819    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -6.9261    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -7.0489   -0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -7.8628    1.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -3.6472    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -4.6984   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -4.2456   -1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366   -3.1546   -2.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692   -4.9901   -2.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -2.2033    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8545   -5.6522    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721   -2.7826    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0141   -1.6061    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524   -3.4099   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -2.3294   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.5779    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    0.9438   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1054   -0.7966   -2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723    2.4808   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    2.1986   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685    2.7481   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    1.0610   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148    5.3875   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    6.0232   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    6.7549    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    4.7507   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767    5.8743   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    3.2883    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    4.3735    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105    7.2703    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    3.5140   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    2.4509   -2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460   -0.2625   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086   -0.5572    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710    0.9388    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0768   -1.8450    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693    2.7015    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244    3.6631    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    3.0155   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    1.9693   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597    4.2283   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -2.0396    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -2.5854   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -0.7592    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -4.5277   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -5.4887   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -5.2149    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -6.1039    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -8.6914    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -5.6838   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -4.6426    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -5.9317   -2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -2.1751    2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365   -3.1188    1.0589 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
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       1.194  -3.035   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.547  -3.766   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.482  -1.527   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.180  -3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.657  -2.714   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.695  -5.293   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.996  -1.322   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.578  -3.086   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.133  -2.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.100  -5.923   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.619   0.096   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.945  -3.792   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.829  -1.566   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.231  -3.381   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.241  -7.456   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.048   1.527   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.049  -2.714   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.958  -5.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.349  -1.341   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.713  -2.977   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.845  -4.870   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.977  -8.348   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.659  -8.098   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.651   2.945   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.521   1.675   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -5.589  -2.740   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.299  -6.102   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.081   0.058   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.515   3.952   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.191   2.952   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.181   3.176   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.340  -4.081   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.305  -7.642   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.349   1.482   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.509   5.505   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.948   4.286   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.180   3.753   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.873  -4.100   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.550  -5.396   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.640  -8.406   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.945  -8.438   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.049   2.868   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -1.822   1.720   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       3.837   6.275   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.533   4.293   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.572   3.221   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.939   3.940   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.589   2.881   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.831   7.809   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.165   5.512   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.316   5.666   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.329   2.932   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.926   5.473   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.352   4.216   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.248   6.262   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.886   4.222   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.576   5.537   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.222   7.847   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.836   8.617   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.582   8.656   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9    7                                                  
CONECT    6    2   10                                                       
CONECT    7    3   11    5                                                  
CONECT    8    4   12   13                                                  
CONECT    9    5   14                                                       
CONECT   10    6   15                                                       
CONECT   11    7   16                                                       
CONECT   12    8   17   18                                                  
CONECT   13    8   19                                                       
CONECT   14    9   20   21                                                  
CONECT   15   10   22   23                                                  
CONECT   16   11   24   25                                                  
CONECT   17   12   26   19                                                  
CONECT   18   12   27                                                       
CONECT   19   13   28   17                                                  
CONECT   20   14                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   15                                                            
CONECT   24   16   29   30                                                  
CONECT   25   16   31                                                       
CONECT   26   17   32                                                       
CONECT   27   18   33                                                       
CONECT   28   19   34                                                       
CONECT   29   24   35   31                                                  
CONECT   30   24   36                                                       
CONECT   31   25   37   29                                                  
CONECT   32   26   38   39                                                  
CONECT   33   27   40   41                                                  
CONECT   34   28   42   43                                                  
CONECT   35   29   44                                                       
CONECT   36   30   45                                                       
CONECT   37   31   46                                                       
CONECT   38   32                                                            
CONECT   39   32                                                            
CONECT   40   33                                                            
CONECT   41   33                                                            
CONECT   42   34   47   48                                                  
CONECT   43   34   46                                                       
CONECT   44   35   49   50                                                  
CONECT   45   36   51   52                                                  
CONECT   46   37   43   47                                                  
CONECT   47   42   53   46                                                  
CONECT   48   42   54                                                       
CONECT   49   44                                                            
CONECT   50   44                                                            
CONECT   51   45                                                            
CONECT   52   45                                                            
CONECT   53   47   55                                                       
CONECT   54   48   56   57                                                  
CONECT   55   53   58                                                       
CONECT   56   54                                                            
CONECT   57   54                                                            
CONECT   58   55   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

COMPND    HMDB0001086
HETATM    1  O1  UNL     1      -7.454  -3.576   0.066  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.416  -3.685   0.729  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.112  -4.850   1.400  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.478  -2.533   0.800  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.636  -2.476  -0.451  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.735  -1.264  -0.320  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.635  -1.100   0.518  1.00  0.00           C  
HETATM    8  N1  UNL     1      -2.125   0.144   0.341  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.862   0.750  -0.586  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.899  -0.092  -1.043  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.917   0.186  -2.091  1.00  0.00           C  
HETATM   12  C9  UNL     1      -6.200   0.566  -1.503  1.00  0.00           C  
HETATM   13  O3  UNL     1      -6.949  -0.145  -0.828  1.00  0.00           O  
HETATM   14  O4  UNL     1      -6.674   1.894  -1.711  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.706   2.106  -1.233  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.291   2.632  -1.297  1.00  0.00           C  
HETATM   17  N2  UNL     1      -0.205   2.019  -1.780  1.00  0.00           N  
HETATM   18  C12 UNL     1       0.866   2.839  -1.512  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.416   3.974  -0.863  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.182   5.170  -0.338  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.803   4.839   0.946  1.00  0.00           C  
HETATM   22  O5  UNL     1       1.653   3.703   1.438  1.00  0.00           O  
HETATM   23  O6  UNL     1       2.555   5.787   1.612  1.00  0.00           O  
HETATM   24  C16 UNL     1      -0.954   3.859  -0.717  1.00  0.00           C  
HETATM   25  C17 UNL     1      -1.851   4.862  -0.034  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.053   4.347   1.372  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.938   5.242   2.161  1.00  0.00           C  
HETATM   28  O7  UNL     1      -3.225   4.989   3.357  1.00  0.00           O  
HETATM   29  O8  UNL     1      -3.477   6.385   1.607  1.00  0.00           O  
HETATM   30  C20 UNL     1       2.314   2.558  -1.747  1.00  0.00           C  
HETATM   31  C21 UNL     1       2.883   1.408  -0.934  1.00  0.00           C  
HETATM   32  N3  UNL     1       2.392   0.159  -0.827  1.00  0.00           N  
HETATM   33  C22 UNL     1       3.135  -0.502   0.066  1.00  0.00           C  
HETATM   34  C23 UNL     1       4.155   0.354   0.547  1.00  0.00           C  
HETATM   35  C24 UNL     1       5.215   0.008   1.547  1.00  0.00           C  
HETATM   36  C25 UNL     1       6.275  -0.812   0.973  1.00  0.00           C  
HETATM   37  O9  UNL     1       6.232  -1.146  -0.230  1.00  0.00           O  
HETATM   38  O10 UNL     1       7.340  -1.234   1.740  1.00  0.00           O  
HETATM   39  C26 UNL     1       3.980   1.548  -0.093  1.00  0.00           C  
HETATM   40  C27 UNL     1       4.865   2.769   0.086  1.00  0.00           C  
HETATM   41  C28 UNL     1       5.805   2.885  -1.099  1.00  0.00           C  
HETATM   42  C29 UNL     1       6.647   4.080  -0.887  1.00  0.00           C  
HETATM   43  O11 UNL     1       6.530   4.774   0.139  1.00  0.00           O  
HETATM   44  O12 UNL     1       7.568   4.377  -1.897  1.00  0.00           O  
HETATM   45  C30 UNL     1       2.959  -1.902   0.611  1.00  0.00           C  
HETATM   46  C31 UNL     1       1.530  -2.392   0.733  1.00  0.00           C  
HETATM   47  N4  UNL     1       0.468  -1.754   1.232  1.00  0.00           N  
HETATM   48  C32 UNL     1      -0.611  -2.549   1.054  1.00  0.00           C  
HETATM   49  C33 UNL     1      -0.223  -3.723   0.435  1.00  0.00           C  
HETATM   50  C34 UNL     1      -1.065  -4.928   0.049  1.00  0.00           C  
HETATM   51  C35 UNL     1      -1.376  -5.782   1.235  1.00  0.00           C  
HETATM   52  C36 UNL     1      -2.191  -6.926   0.802  1.00  0.00           C  
HETATM   53  O13 UNL     1      -2.513  -7.049  -0.391  1.00  0.00           O  
HETATM   54  O14 UNL     1      -2.597  -7.863   1.722  1.00  0.00           O  
HETATM   55  C37 UNL     1       1.129  -3.647   0.222  1.00  0.00           C  
HETATM   56  C38 UNL     1       1.990  -4.698  -0.423  1.00  0.00           C  
HETATM   57  C39 UNL     1       2.290  -4.246  -1.795  1.00  0.00           C  
HETATM   58  O15 UNL     1       1.837  -3.155  -2.209  1.00  0.00           O  
HETATM   59  O16 UNL     1       3.069  -4.990  -2.669  1.00  0.00           O  
HETATM   60  C40 UNL     1      -2.068  -2.203   1.382  1.00  0.00           C  
HETATM   61  H1  UNL     1      -5.854  -5.652   0.813  1.00  0.00           H  
HETATM   62  H2  UNL     1      -4.772  -2.783   1.653  1.00  0.00           H  
HETATM   63  H3  UNL     1      -6.014  -1.606   1.050  1.00  0.00           H  
HETATM   64  H4  UNL     1      -4.052  -3.410  -0.495  1.00  0.00           H  
HETATM   65  H5  UNL     1      -5.265  -2.329  -1.333  1.00  0.00           H  
HETATM   66  H6  UNL     1      -1.278   0.578   0.924  1.00  0.00           H  
HETATM   67  H7  UNL     1      -4.568   0.944  -2.826  1.00  0.00           H  
HETATM   68  H8  UNL     1      -5.105  -0.797  -2.647  1.00  0.00           H  
HETATM   69  H9  UNL     1      -6.872   2.481  -0.922  1.00  0.00           H  
HETATM   70  H10 UNL     1      -3.170   2.199  -2.232  1.00  0.00           H  
HETATM   71  H11 UNL     1      -3.368   2.748  -0.624  1.00  0.00           H  
HETATM   72  H12 UNL     1      -0.152   1.061  -2.327  1.00  0.00           H  
HETATM   73  H13 UNL     1       2.015   5.387  -1.046  1.00  0.00           H  
HETATM   74  H14 UNL     1       0.501   6.023  -0.312  1.00  0.00           H  
HETATM   75  H15 UNL     1       2.607   6.755   1.366  1.00  0.00           H  
HETATM   76  H16 UNL     1      -2.830   4.751  -0.584  1.00  0.00           H  
HETATM   77  H17 UNL     1      -1.477   5.874  -0.088  1.00  0.00           H  
HETATM   78  H18 UNL     1      -2.347   3.288   1.394  1.00  0.00           H  
HETATM   79  H19 UNL     1      -1.063   4.374   1.930  1.00  0.00           H  
HETATM   80  H20 UNL     1      -3.110   7.270   1.917  1.00  0.00           H  
HETATM   81  H21 UNL     1       2.848   3.514  -1.453  1.00  0.00           H  
HETATM   82  H22 UNL     1       2.672   2.451  -2.774  1.00  0.00           H  
HETATM   83  H23 UNL     1       1.546  -0.262  -1.425  1.00  0.00           H  
HETATM   84  H24 UNL     1       4.709  -0.557   2.376  1.00  0.00           H  
HETATM   85  H25 UNL     1       5.571   0.939   2.032  1.00  0.00           H  
HETATM   86  H26 UNL     1       8.077  -1.845   1.383  1.00  0.00           H  
HETATM   87  H27 UNL     1       5.369   2.701   1.048  1.00  0.00           H  
HETATM   88  H28 UNL     1       4.224   3.663   0.084  1.00  0.00           H  
HETATM   89  H29 UNL     1       5.139   3.015  -1.992  1.00  0.00           H  
HETATM   90  H30 UNL     1       6.379   1.969  -1.231  1.00  0.00           H  
HETATM   91  H31 UNL     1       8.560   4.228  -1.787  1.00  0.00           H  
HETATM   92  H32 UNL     1       3.506  -2.040   1.593  1.00  0.00           H  
HETATM   93  H33 UNL     1       3.556  -2.585  -0.045  1.00  0.00           H  
HETATM   94  H34 UNL     1       0.467  -0.759   1.745  1.00  0.00           H  
HETATM   95  H35 UNL     1      -1.966  -4.528  -0.441  1.00  0.00           H  
HETATM   96  H36 UNL     1      -0.509  -5.489  -0.727  1.00  0.00           H  
HETATM   97  H37 UNL     1      -2.006  -5.215   1.970  1.00  0.00           H  
HETATM   98  H38 UNL     1      -0.464  -6.104   1.783  1.00  0.00           H  
HETATM   99  H39 UNL     1      -2.050  -8.691   1.956  1.00  0.00           H  
HETATM  100  H40 UNL     1       1.527  -5.684  -0.359  1.00  0.00           H  
HETATM  101  H41 UNL     1       2.961  -4.643   0.142  1.00  0.00           H  
HETATM  102  H42 UNL     1       3.361  -5.932  -2.403  1.00  0.00           H  
HETATM  103  H43 UNL     1      -2.313  -2.175   2.435  1.00  0.00           H  
HETATM  104  H44 UNL     1      -2.636  -3.119   1.059  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   55   55
CONECT   47   48   94
CONECT   48   49   49   60
CONECT   49   50   55
CONECT   50   51   95   96
CONECT   51   52   97   98
CONECT   52   53   53   54
CONECT   54   99
CONECT   55   56
CONECT   56   57  100  101
CONECT   57   58   58   59
CONECT   59  102
CONECT   60  103  104
END

HMDB0001086
     RDKit          3D
Uroporphyrinogen III
104108  0  0  0  0  0  0  0  0999 V2000
   -7.4541   -3.5761    0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4162   -3.6853    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117   -4.8505    1.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776   -2.5328    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361   -2.4762   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -1.2635   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -1.1004    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    0.1436    0.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    0.7495   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994   -0.0924   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166    0.1863   -2.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2004    0.5660   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9490   -0.1446   -0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6735    1.8942   -1.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    2.1064   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    2.6325   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    2.0186   -1.7804 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.8386   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    3.9736   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818    5.1700   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027    4.8391    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    3.7034    1.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    5.7867    1.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    3.8589   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508    4.8615   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532    4.3467    1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    5.2423    2.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245    4.9892    3.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    6.3853    1.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    2.5582   -1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    1.4083   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    0.1589   -0.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -0.5019    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549    0.3542    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    0.0076    1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751   -0.8124    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325   -1.1462   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399   -1.2342    1.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    1.5484   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    2.7686    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054    2.8848   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472    4.0800   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    4.7741    0.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    4.3771   -1.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -1.9017    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297   -2.3925    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -1.7543    1.2320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -2.5486    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -3.7225    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -4.9276    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -5.7819    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -6.9261    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -7.0489   -0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -7.8628    1.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -3.6472    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -4.6984   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -4.2456   -1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366   -3.1546   -2.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692   -4.9901   -2.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -2.2033    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8545   -5.6522    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721   -2.7826    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0141   -1.6061    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524   -3.4099   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -2.3294   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.5779    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    0.9438   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1054   -0.7966   -2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723    2.4808   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    2.1986   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685    2.7481   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    1.0610   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148    5.3875   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    6.0232   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    6.7549    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    4.7507   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767    5.8743   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    3.2883    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    4.3735    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105    7.2703    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    3.5140   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    2.4509   -2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460   -0.2625   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086   -0.5572    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710    0.9388    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0768   -1.8450    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693    2.7015    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244    3.6631    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    3.0155   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    1.9693   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597    4.2283   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -2.0396    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -2.5854   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -0.7592    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -4.5277   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -5.4887   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -5.2149    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -6.1039    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -8.6914    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -5.6838   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -4.6426    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -5.9317   -2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -2.1751    2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365   -3.1188    1.0589 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  1  0
 52 53  2  0
 52 54  1  0
 49 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
 55 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
 51 97  1  0
 51 98  1  0
 54 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
3,8,13,17-Tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydro-21H,23H-porphine-2,7,12,18-tetrapropanoic acid	ChEBI
3,8,13,17-Tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionic acid	ChEBI
Uro'gen III	ChEBI
3,8,13,17-Tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydro-21H,23H-porphine-2,7,12,18-tetrapropanoate	Generator
3,8,13,17-Tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionate	Generator
Uroporphyrinogens	MeSH
3,8,13,17-Tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydro-2,7,12,18-porphinetetrapropionate	HMDB
3,8,13,17-Tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydro-2,7,12,18-porphinetetrapropionic acid	HMDB
3,8,13,17-Tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoate	HMDB
3,8,13,17-Tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoic acid	HMDB
Urogen III	HMDB
Uroporphyrinogen-III	HMDB

Chemical Formula

C₄₀H₄₄N₄O₁₆

Average Molecular Weight

836.7946

Monoisotopic Molecular Weight

836.27523138

IUPAC Name

3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-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-III

CAS Registry Number

1976-85-8

SMILES

OC(=O)CCC1=C2CC3=C(CCC(O)=O)C(CC(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)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)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

HUHWZXWWOFSFKF-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:15437 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0001086)

Cellular substructure

Cytoplasm (HMDB: HMDB0001086)

Source

Endogenous

Endogenous (HMDB: HMDB0001086)

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)

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 (PathBank: SMP0000953)
Porphyrin Metabolism (PathBank: SMP0002363)

Disease pathway

Hereditary Coproporphyria (HCP) (PathBank: SMP0120492)
Congenital Erythropoietic Porphyria (CEP) or Gunther Disease (PathBank: SMP0120689)
Porphyria Variegata (PV) (PathBank: SMP0120764)
Acute Intermittent Porphyria (PathBank: SMP0120447)

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)	3.21	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	81.55 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]+	276.372	32859911
AllCCS	[M-H]-	270.853	32859911
DeepCCS	[M+H]+	262.898	30932474
DeepCCS	[M-H]-	260.895	30932474
DeepCCS	[M-2H]-	294.574	30932474
DeepCCS	[M+Na]+	268.666	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 III	OC(=O)CCC1=C2CC3=C(CCC(O)=O)C(CC(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 III	OC(=O)CCC1=C2CC3=C(CCC(O)=O)C(CC(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	5539.3	Standard non polar	33892256
Uroporphyrinogen III	OC(=O)CCC1=C2CC3=C(CCC(O)=O)C(CC(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	7657.8	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 III 10V, Positive-QTOF	splash10-106r-0000000980-8aa242b9a95e3ad92890	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen III 20V, Positive-QTOF	splash10-05fr-0000000910-5ea901953b2295eabfb6	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen III 40V, Positive-QTOF	splash10-0ab9-0000000900-fe3587925504317b1a70	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen III 10V, Negative-QTOF	splash10-00xr-0000000930-6a464d08b50b7b5e266c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen III 20V, Negative-QTOF	splash10-00di-0000000910-22d2fcd94b453076587d	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen III 40V, Negative-QTOF	splash10-00di-2000000900-342f06471315f49e3deb	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen III 10V, Positive-QTOF	splash10-00xr-0000000950-9b8035c556d329d65d92	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen III 20V, Positive-QTOF	splash10-008a-0000000900-ca31eaf24646ca5e9004	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen III 40V, Positive-QTOF	splash10-0032-0000000900-42e2c47ece780e68ce9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen III 10V, Negative-QTOF	splash10-00dj-0000000900-efbf6751227445074375	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen III 20V, Negative-QTOF	splash10-0002-0000000900-1faa99e113ce7b175d67	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uroporphyrinogen III 40V, Negative-QTOF	splash10-00kb-0000000900-479f518906c52f496e89	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood

Tissue Locations

Not Available

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

1179

PDB ID

Not Available

ChEBI ID

15437

Food Biomarker Ontology

Not Available

VMH ID

UPPG3

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Aizencang G, Solis C, Bishop DF, Warner C, Desnick RJ: Human uroporphyrinogen-III synthase: genomic organization, alternative promoters, and erythroid-specific expression. Genomics. 2000 Dec 1;70(2):223-31. [PubMed:11112350 ]
Martins BM, Grimm B, Mock HP, Huber R, Messerschmidt A: Crystal structure and substrate binding modeling of the uroporphyrinogen-III decarboxylase from Nicotiana tabacum. Implications for the catalytic mechanism. J Biol Chem. 2001 Nov 23;276(47):44108-16. Epub 2001 Aug 27. [PubMed:11524417 ]

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 III → Coproporphyrinogen III + CO(2)	details
Uroporphyrinogen III → Coproporphyrinogen III + 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

Reactions

Hydroxymethylbilane → Uroporphyrinogen III + Water	details

Showing metabocard for Uroporphyrinogen III (HMDB0001086)

MOL for HMDB0001086 (Uroporphyrinogen III)

3D MOL for HMDB0001086 (Uroporphyrinogen III)

3D SDF for HMDB0001086 (Uroporphyrinogen III)

3D-SDF for HMDB0001086 (Uroporphyrinogen III)

PDB for HMDB0001086 (Uroporphyrinogen III)

3D PDB for HMDB0001086 (Uroporphyrinogen III)

SMILES for HMDB0001086 (Uroporphyrinogen III)

INCHI for HMDB0001086 (Uroporphyrinogen III)

Structure for HMDB0001086 (Uroporphyrinogen III)

3D Structure for HMDB0001086 (Uroporphyrinogen III)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions