MiMeDB: Showing metabocard for Uroporphyrinogen III (MMDBc0029550)

Plant

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:31:56 UTC

Update Date

2022-08-31 13:43:12 UTC

Metabolite ID

MMDBc0029550

Metabolite Identification

Common Name

Uroporphyrinogen III

Description

Uroporphyrinogens are porphyrinogen variants in which each pyrrole ring has one acetate side chain and one propionate side chain; it is formed by condensation 4 four molecules of porphobilinogen. 4 isomers are possible but only 2 commoly are found, types I and III. Uroporphyrinogen III is a functional intermediate in heme biosynthesis while Uroporphyrinogen I is produced in an abortive side reaction.

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
   -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
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  1  2  2  0
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 60104  1  0
M  END


  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
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    1.9387    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
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  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
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 14 20  1  0  0  0  0
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 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
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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>
MMDBc0029550

> <DATABASE_NAME>
MIME

> <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
    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
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    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
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 26 27  1  0
 27 28  2  0
 27 29  1  0
 18 30  1  0
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 31 32  1  0
 32 33  1  0
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 34 35  1  0
 35 36  1  0
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M  END

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

Molecular Formula

C₄₀H₄₄N₄O₁₆

Average Mass

836.7946

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191920	Uroporphyrinogen decarboxylase	Unknown	P06132	Homo_sapiens
MMDBp0192025	Uroporphyrinogen-III synthase	Unknown	P10746	Homo_sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	496	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; Cattle ; River trout ; Sheep ; Lion ; Chicken ; American dog tick ; Turkey	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	293	Pig ; Human feces; Human ; Cattle ; Catfish	Metabolic reconstruction
Bacteria	Actinobacteria	117	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Cattle	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	59	Human feces; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	5	Human feces; Cattle ; Human	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1	Human feces	Metabolic reconstruction
Archaea/Archaea	Euryarchaeota	6	Human feces; Cattle ; Human	Metabolic reconstruction
Bacteria	Chlorobi	11
Eukaryota/Fungi	Ascomycota	3	Human feces	Unknown
Bacteria	Cyanobacteria	32	Human
Archaea	nah	1
Bacteria/NULL	Proteobacteria	2	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; Cattle ; River trout ; Sheep ; Lion ; Chicken ; American dog tick ; Turkey	Unknown; Metabolic reconstruction
Bacteria	Aquificae	2
Bacteria	Chloroflexi	5
Bacteria	Chlamydiae	9	Human ; Sheep
Bacteria	Deinococcus-Thermus	3
Bacteria	Acidobacteria	2
Bacteria	nah	1
Bacteria	Nitrospirae	1

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0001086

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

CMMC Knowledgebase

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. doi: 10.1006/geno.2000.6373. [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. doi: 10.1074/jbc.M104759200. Epub 2001 Aug 27. [PubMed:11524417 ]

Showing metabocard for Uroporphyrinogen III (MMDBc0029550)

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Structure for #<Metabolite:0x0000560be20d7a70>

3D Structure for #<Metabolite:0x0000560be20d7a70>