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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:29:46 UTC

Update Date

2021-09-23 19:29:46 UTC

HMDB ID

HMDB0302660

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Uricase

Description

Uricase is also known as oxidase, urate or urate oxidase. Uricase can be found in soy bean, which makes uricase a potential biomarker for the consumption of this food product. The enzyme urate oxidase (UO), or uricase or factor-independent urate hydroxylase, absent in humans, catalyzes the oxidation of uric acid to 5-hydroxyisourate: Uric acid + O2 + H2O ‚Üí 5-hydroxyisourate + H2O2 5-hydroxyisourate + H2O ‚Üí allantoin + CO2 .

Structure

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

  Mrv0541 02241220532D          

 38 40  0  0  0  0            999 V2000
    3.1817    3.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.9746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    1.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    3.2121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    3.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    4.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    0.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698   -0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -0.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -1.3686    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -1.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -0.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -2.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -2.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -2.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180   -0.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -0.8548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998    0.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7129    0.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021   -0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -3.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -0.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192    0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1585    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 11 36  1  0  0  0  0
 10 37  1  0  0  0  0
M  END

HMDB0302660
     RDKit          3D
Uricase
 64 66  0  0  0  0  0  0  0  0999 V2000
   -0.0204    0.0105    0.2674 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8808   -0.1467   -3.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312   -0.2023   -2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100   -0.0047   -3.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   -0.0687   -2.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992   -0.3140   -1.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -0.3855   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620   -0.9886   -0.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -0.4356   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -1.2100    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973   -0.5662    1.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -1.3577    2.4881 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3015   -2.7358    2.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.5201    3.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -1.3260    2.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -0.3811    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    0.6159    2.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    1.9650    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    2.4668    1.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    0.0861    1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176   -0.8059    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819   -0.4677   -0.2768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148    0.7203   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455    0.9382   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0961   -0.1220   -2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8369    0.0158   -3.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577   -1.3274   -2.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693   -1.4853   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846   -2.6455   -0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -0.9423    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -0.1775   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    0.9590   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    1.8979   -0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    1.0060    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    1.2821    1.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037   -0.4987   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636   -0.7297    0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.4464   -1.2671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -0.8563   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    0.8817   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.0360   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234    0.1973   -4.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    0.0774   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -0.9955    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -0.4149   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -2.2492    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -1.1970    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -0.2804    3.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    0.1728    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    0.7392    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    2.7085    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    1.8451    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733    3.4432    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -1.7876    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996    1.5236    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2716    1.9148   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7741   -2.1090   -2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -1.9882    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -0.0258   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    1.1984    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    2.7551   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428    1.7206   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    1.6823    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7818   -0.5920   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  1  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  6 36  1  0
 36 37  2  0
 36 38  1  0
 38  3  1  0
 34  7  1  0
 30 16  1  0
 28 22  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 14 48  1  0
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 21 54  1  0
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 27 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 38 64  1  0
M  END

  Mrv0541 02241220532D          

 38 40  0  0  0  0            999 V2000
    3.1817    3.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.9746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    1.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    3.2121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    3.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    4.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    0.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698   -0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -0.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -1.3686    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -1.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -0.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -2.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -2.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -2.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6582   -1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998    0.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7129    0.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021   -0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -3.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -0.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192    0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1585    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 11 36  1  0  0  0  0
 10 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302660

> <DATABASE_NAME>
hmdb

> <SMILES>
N.OCC1OC(C(O)C1OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N4O14P.H3N/c23-5-7-14(13(28)16(34-7)22-4-2-10(25)20-18(22)30)36-37(31,32)33-6-8-11(26)12(27)15(35-8)21-3-1-9(24)19-17(21)29;/h1-4,7-8,11-16,23,26-28H,5-6H2,(H,31,32)(H,19,24,29)(H,20,25,30);1H3

> <INCHI_KEY>
VPXDHZMLJOJKOX-UHFFFAOYSA-N

> <FORMULA>
C18H26N5O14P

> <MOLECULAR_WEIGHT>
567.3979

> <EXACT_MASS>
567.121387077

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.01486140680891

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid amine

> <JCHEM_LOGP>
-4.057512523333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.39981202893219

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.832841446814717

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981300711281209

> <JCHEM_POLAR_SURFACE_AREA>
253.95999999999998

> <JCHEM_REFRACTIVITY>
112.22509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302660
     RDKit          3D
Uricase
 64 66  0  0  0  0  0  0  0  0999 V2000
   -0.0204    0.0105    0.2674 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8808   -0.1467   -3.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312   -0.2023   -2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100   -0.0047   -3.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   -0.0687   -2.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992   -0.3140   -1.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -0.3855   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620   -0.9886   -0.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -0.4356   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -1.2100    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973   -0.5662    1.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -1.3577    2.4881 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3015   -2.7358    2.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.5201    3.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -1.3260    2.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -0.3811    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    0.6159    2.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    1.9650    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    2.4668    1.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    0.0861    1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176   -0.8059    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819   -0.4677   -0.2768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148    0.7203   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455    0.9382   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0961   -0.1220   -2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8369    0.0158   -3.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577   -1.3274   -2.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693   -1.4853   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846   -2.6455   -0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -0.9423    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -0.1775   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    0.9590   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    1.8979   -0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    1.0060    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    1.2821    1.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037   -0.4987   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636   -0.7297    0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.4464   -1.2671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -0.8563   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    0.8817   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.0360   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234    0.1973   -4.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    0.0774   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -0.9955    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -0.4149   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -2.2492    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -1.1970    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -0.2804    3.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    0.1728    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    0.7392    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    2.7085    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    1.8451    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733    3.4432    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -1.7876    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996    1.5236    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2716    1.9148   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7741   -2.1090   -2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -1.9882    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -0.0258   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    1.1984    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    2.7551   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428    1.7206   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    1.6823    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7818   -0.5920   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  1  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  6 36  1  0
 36 37  2  0
 36 38  1  0
 38  3  1  0
 34  7  1  0
 30 16  1  0
 28 22  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 38 64  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.939   5.996   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.939   4.456   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.605   3.686   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.272   4.456   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.938   3.686   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       3.272   5.996   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.605   6.766   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.605   8.306   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.605   2.146   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.851   1.241   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.375  -0.224   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.835  -0.224   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.359   1.241   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.930  -1.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.399  -1.309   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0       0.494  -2.555   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0       1.739  -3.460   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.752  -1.649   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.412  -3.801   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.943  -3.640   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.974  -4.784   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.381  -4.158   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.220  -2.626   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.713  -2.306   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.087  -0.899   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      -5.364  -1.596   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -6.829  -2.071   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.973  -1.041   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.653   0.465   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.797   1.496   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      -6.188   0.941   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -5.044  -0.089   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.579   0.387   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.654  -6.290   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.798  -7.321   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.281  -1.470   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.316   1.717   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      11.496   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    3   10   13                                                  
CONECT   10    9   11   37                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   20   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26   33                                                  
CONECT   33   32                                                            
CONECT   34   21   35                                                       
CONECT   35   34                                                            
CONECT   36   11                                                            
CONECT   37   10                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0302660
HETATM    1  N1  UNL     1      -0.020   0.011   0.267  1.00  0.00           N  
HETATM    2  O1  UNL     1       8.881  -0.147  -3.284  1.00  0.00           O  
HETATM    3  C1  UNL     1       7.831  -0.202  -2.590  1.00  0.00           C  
HETATM    4  C2  UNL     1       6.610  -0.005  -3.214  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.460  -0.069  -2.438  1.00  0.00           C  
HETATM    6  N2  UNL     1       5.499  -0.314  -1.116  1.00  0.00           N  
HETATM    7  C4  UNL     1       4.313  -0.386  -0.287  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.262  -0.989  -0.968  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.092  -0.436  -0.461  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.560  -1.210   0.729  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.397  -0.566   1.147  1.00  0.00           O  
HETATM   12  P1  UNL     1      -0.288  -1.358   2.488  1.00  0.00           P  
HETATM   13  O4  UNL     1       0.302  -2.736   2.540  1.00  0.00           O  
HETATM   14  O5  UNL     1       0.244  -0.520   3.867  1.00  0.00           O  
HETATM   15  O6  UNL     1      -1.940  -1.326   2.325  1.00  0.00           O  
HETATM   16  C7  UNL     1      -2.421  -0.381   1.459  1.00  0.00           C  
HETATM   17  C8  UNL     1      -3.348   0.616   2.047  1.00  0.00           C  
HETATM   18  C9  UNL     1      -3.204   1.965   1.343  1.00  0.00           C  
HETATM   19  O7  UNL     1      -1.922   2.467   1.554  1.00  0.00           O  
HETATM   20  O8  UNL     1      -4.607   0.086   1.859  1.00  0.00           O  
HETATM   21  C10 UNL     1      -4.618  -0.806   0.826  1.00  0.00           C  
HETATM   22  N3  UNL     1      -5.482  -0.468  -0.277  1.00  0.00           N  
HETATM   23  C11 UNL     1      -6.015   0.720  -0.521  1.00  0.00           C  
HETATM   24  C12 UNL     1      -6.846   0.938  -1.625  1.00  0.00           C  
HETATM   25  C13 UNL     1      -7.096  -0.122  -2.455  1.00  0.00           C  
HETATM   26  O9  UNL     1      -7.837   0.016  -3.464  1.00  0.00           O  
HETATM   27  N4  UNL     1      -6.558  -1.327  -2.211  1.00  0.00           N  
HETATM   28  C14 UNL     1      -5.769  -1.485  -1.142  1.00  0.00           C  
HETATM   29  O10 UNL     1      -5.285  -2.646  -0.955  1.00  0.00           O  
HETATM   30  C15 UNL     1      -3.213  -0.942   0.306  1.00  0.00           C  
HETATM   31  O11 UNL     1      -2.947  -0.177  -0.821  1.00  0.00           O  
HETATM   32  C16 UNL     1       2.403   0.959  -0.035  1.00  0.00           C  
HETATM   33  O12 UNL     1       2.012   1.898  -0.997  1.00  0.00           O  
HETATM   34  C17 UNL     1       3.903   1.006   0.069  1.00  0.00           C  
HETATM   35  O13 UNL     1       4.315   1.282   1.375  1.00  0.00           O  
HETATM   36  C18 UNL     1       6.704  -0.499  -0.556  1.00  0.00           C  
HETATM   37  O14 UNL     1       6.764  -0.730   0.681  1.00  0.00           O  
HETATM   38  N5  UNL     1       7.850  -0.446  -1.267  1.00  0.00           N  
HETATM   39  H1  UNL     1      -0.498  -0.856  -0.090  1.00  0.00           H  
HETATM   40  H2  UNL     1      -0.448   0.882  -0.094  1.00  0.00           H  
HETATM   41  H3  UNL     1       0.966  -0.036  -0.084  1.00  0.00           H  
HETATM   42  H4  UNL     1       6.523   0.197  -4.282  1.00  0.00           H  
HETATM   43  H5  UNL     1       4.477   0.077  -2.872  1.00  0.00           H  
HETATM   44  H6  UNL     1       4.557  -0.996   0.605  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.350  -0.415  -1.283  1.00  0.00           H  
HETATM   46  H8  UNL     1       1.297  -2.249   0.468  1.00  0.00           H  
HETATM   47  H9  UNL     1       2.282  -1.197   1.571  1.00  0.00           H  
HETATM   48  H10 UNL     1       1.197  -0.280   3.760  1.00  0.00           H  
HETATM   49  H11 UNL     1      -1.543   0.173   1.044  1.00  0.00           H  
HETATM   50  H12 UNL     1      -3.202   0.739   3.146  1.00  0.00           H  
HETATM   51  H13 UNL     1      -3.917   2.708   1.780  1.00  0.00           H  
HETATM   52  H14 UNL     1      -3.343   1.845   0.258  1.00  0.00           H  
HETATM   53  H15 UNL     1      -1.873   3.443   1.572  1.00  0.00           H  
HETATM   54  H16 UNL     1      -4.991  -1.788   1.242  1.00  0.00           H  
HETATM   55  H17 UNL     1      -5.800   1.524   0.147  1.00  0.00           H  
HETATM   56  H18 UNL     1      -7.272   1.915  -1.808  1.00  0.00           H  
HETATM   57  H19 UNL     1      -6.774  -2.109  -2.869  1.00  0.00           H  
HETATM   58  H20 UNL     1      -2.943  -1.988   0.070  1.00  0.00           H  
HETATM   59  H21 UNL     1      -3.800  -0.026  -1.289  1.00  0.00           H  
HETATM   60  H22 UNL     1       1.979   1.198   0.963  1.00  0.00           H  
HETATM   61  H23 UNL     1       2.442   2.755  -0.806  1.00  0.00           H  
HETATM   62  H24 UNL     1       4.343   1.721  -0.640  1.00  0.00           H  
HETATM   63  H25 UNL     1       5.221   1.682   1.396  1.00  0.00           H  
HETATM   64  H26 UNL     1       8.782  -0.592  -0.820  1.00  0.00           H  
CONECT    1   39   40   41
CONECT    2    3    3
CONECT    3    4   38
CONECT    4    5    5   42
CONECT    5    6   43
CONECT    6    7   36
CONECT    7    8   34   44
CONECT    8    9
CONECT    9   10   32   45
CONECT   10   11   46   47
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   48
CONECT   15   16
CONECT   16   17   30   49
CONECT   17   18   20   50
CONECT   18   19   51   52
CONECT   19   53
CONECT   20   21
CONECT   21   22   30   54
CONECT   22   23   28
CONECT   23   24   24   55
CONECT   24   25   56
CONECT   25   26   26   27
CONECT   27   28   57
CONECT   28   29   29
CONECT   30   31   58
CONECT   31   59
CONECT   32   33   34   60
CONECT   33   61
CONECT   34   35   62
CONECT   35   63
CONECT   36   37   37   38
CONECT   38   64
END

HMDB0302660
     RDKit          3D
Uricase
 64 66  0  0  0  0  0  0  0  0999 V2000
   -0.0204    0.0105    0.2674 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8808   -0.1467   -3.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312   -0.2023   -2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100   -0.0047   -3.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   -0.0687   -2.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992   -0.3140   -1.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -0.3855   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620   -0.9886   -0.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -0.4356   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -1.2100    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973   -0.5662    1.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -1.3577    2.4881 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3015   -2.7358    2.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.5201    3.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -1.3260    2.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -0.3811    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    0.6159    2.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    1.9650    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    2.4668    1.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    0.0861    1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176   -0.8059    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819   -0.4677   -0.2768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148    0.7203   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455    0.9382   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0961   -0.1220   -2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8369    0.0158   -3.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577   -1.3274   -2.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693   -1.4853   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846   -2.6455   -0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -0.9423    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -0.1775   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    0.9590   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    1.8979   -0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    1.0060    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    1.2821    1.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037   -0.4987   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636   -0.7297    0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.4464   -1.2671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -0.8563   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    0.8817   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.0360   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234    0.1973   -4.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    0.0774   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -0.9955    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -0.4149   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -2.2492    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -1.1970    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -0.2804    3.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    0.1728    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    0.7392    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    2.7085    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    1.8451    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733    3.4432    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -1.7876    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996    1.5236    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2716    1.9148   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7741   -2.1090   -2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -1.9882    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -0.0258   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    1.1984    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    2.7551   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428    1.7206   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    1.6823    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7818   -0.5920   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  1  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  6 36  1  0
 36 37  2  0
 36 38  1  0
 38  3  1  0
 34  7  1  0
 30 16  1  0
 28 22  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 38 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy})phosphinate amine	Generator

Chemical Formula

C₁₈H₂₆N₅O₁₄P

Average Molecular Weight

567.3979

Monoisotopic Molecular Weight

567.121387077

IUPAC Name

{[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid amine

Traditional Name

[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid amine

CAS Registry Number

Not Available

SMILES

N.OCC1OC(C(O)C1OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C18H23N4O14P.H3N/c23-5-7-14(13(28)16(34-7)22-4-2-10(25)20-18(22)30)36-37(31,32)33-6-8-11(26)12(27)15(35-8)21-3-1-9(24)19-17(21)29;/h1-4,7-8,11-16,23,26-28H,5-6H2,(H,31,32)(H,19,24,29)(H,20,25,30);1H3

InChI Key

VPXDHZMLJOJKOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (3'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (3'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(3'->5')-dinucleotides and analogues

Sub Class

(3'->5')-dinucleotides

Direct Parent

(3'->5')-dinucleotides

Alternative Parents

Substituents

(3'->5')-dinucleotide
Pyrimidine ribonucleoside monophosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pyrimidone
Dialkyl phosphate
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Vinylogous amide
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Lactam
Urea
Oxacycle
Organoheterocyclic compound
Azacycle
Alcohol
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302660)

Food

Soy

Soy bean (FooDB: FOOD00085)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-4.1	ChemAxon
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	253.96 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	112.23 m³·mol⁻¹	ChemAxon
Polarizability	47.01 Å³	ChemAxon
Number of Rings	4	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]+	213.907	32859911
AllCCS	[M+H-H2O]+	212.501	32859911
AllCCS	[M+Na]+	215.532	32859911
AllCCS	[M+NH4]+	215.175	32859911
AllCCS	[M-H]-	211.54	32859911
AllCCS	[M+Na-2H]-	212.963	32859911
AllCCS	[M+HCOO]-	214.662	32859911
DeepCCS	[M+H]+	206.498	30932474
DeepCCS	[M-H]-	204.102	30932474
DeepCCS	[M-2H]-	236.985	30932474
DeepCCS	[M+Na]+	212.41	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uricase 10V, Positive-QTOF	splash10-014i-0000090000-097fea17795a62bade0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uricase 20V, Positive-QTOF	splash10-014i-0000090000-097fea17795a62bade0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uricase 40V, Positive-QTOF	splash10-014i-0000090000-097fea17795a62bade0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uricase 10V, Negative-QTOF	splash10-014i-0000090000-a8c47228a6e12a8d198f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uricase 20V, Negative-QTOF	splash10-014i-0000090000-a8c47228a6e12a8d198f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uricase 40V, Negative-QTOF	splash10-014i-0000090000-a8c47228a6e12a8d198f	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005663

KNApSAcK ID

Not Available

Chemspider ID

21169431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Uricase (HMDB0302660)

MOL for HMDB0302660 (Uricase)

3D MOL for HMDB0302660 (Uricase)

3D SDF for HMDB0302660 (Uricase)

3D-SDF for HMDB0302660 (Uricase)

PDB for HMDB0302660 (Uricase)

3D PDB for HMDB0302660 (Uricase)

SMILES for HMDB0302660 (Uricase)

INCHI for HMDB0302660 (Uricase)

Structure for HMDB0302660 (Uricase)

3D Structure for HMDB0302660 (Uricase)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra