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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:38:54 UTC

Update Date

2021-09-26 23:18:04 UTC

HMDB ID

HMDB0260120

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

6-({[({[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Based on a literature review very few articles have been published on 6-({[({[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,3r,4r,5s,6r)-6-[[[(2s,3r,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533005021511312D          

 37 39  0  0  0  0            999 V2000
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END

HMDB0260120
     RDKit          3D
(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxy...
 59 61  0  0  0  0  0  0  0  0999 V2000
   -7.4841    2.7715   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3806    2.1786   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291    2.6673    0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0510    0.9919   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897    0.5105   -0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6024   -0.0797    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4461   -0.8857    0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -0.4953    1.4808 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9597   -0.0973    2.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -1.9047    1.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    0.6946    0.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    0.1197   -0.3082 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1116    1.2298   -1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -0.9966   -1.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -0.6799    0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    0.2042    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -0.6111    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882    0.2005    1.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    0.6270    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.0693    0.2712 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413    2.2472   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    2.6547   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8194    1.8451    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0211    2.1913    0.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    0.6764    1.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    0.2833    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331   -0.8161    1.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -0.5018   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140   -1.0543   -1.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -1.4964    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -2.1186   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7226   -1.0157    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5587   -0.4706    1.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4875   -1.3468   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3905   -2.3644   -0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1259   -0.0668   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7730   -0.2929   -2.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    2.7472    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    1.3498   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    0.6262    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -2.6401    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -1.3614   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    0.9412    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    0.7581   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -1.1656    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701    1.4806   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    2.8758   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2645    3.5757   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    0.0529    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385   -0.2355   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006   -1.5990   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047   -2.2629    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -2.9863   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406   -1.9838    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2279   -0.5952    2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7342   -1.6766   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5395   -2.8848   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8799    0.2165   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3957   -1.1009   -2.5582 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 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
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  6 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  4  1  0
 30 17  1  0
 26 20  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
 10 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
M  END


  Mrv1533005021511312D          

 37 39  0  0  0  0            999 V2000
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260120

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COP(O)(=O)OP(O)(=O)OC2OC(C(O)C(O)C2O)C(O)=O)OC(C1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)

> <INCHI_KEY>
HDYANYHVCAPMJV-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O18P2

> <MOLECULAR_WEIGHT>
580.285

> <EXACT_MASS>
580.034285872

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.093435249285065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({[({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-4.676333540666667

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9123372974564385

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7164010313976266

> <JCHEM_PKA_STRONGEST_BASIC>
-3.73201272403137

> <JCHEM_POLAR_SURFACE_AREA>
308.61000000000007

> <JCHEM_REFRACTIVITY>
106.32319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udp glucuronic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260120
     RDKit          3D
(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxy...
 59 61  0  0  0  0  0  0  0  0999 V2000
   -7.4841    2.7715   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3806    2.1786   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291    2.6673    0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0510    0.9919   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897    0.5105   -0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6024   -0.0797    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4461   -0.8857    0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -0.4953    1.4808 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9597   -0.0973    2.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -1.9047    1.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    0.6946    0.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    0.1197   -0.3082 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1116    1.2298   -1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -0.9966   -1.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -0.6799    0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    0.2042    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -0.6111    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882    0.2005    1.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    0.6270    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.0693    0.2712 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413    2.2472   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    2.6547   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8194    1.8451    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0211    2.1913    0.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    0.6764    1.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    0.2833    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331   -0.8161    1.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -0.5018   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140   -1.0543   -1.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -1.4964    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -2.1186   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7226   -1.0157    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5587   -0.4706    1.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4875   -1.3468   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3905   -2.3644   -0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1259   -0.0668   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7730   -0.2929   -2.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    2.7472    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    1.3498   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    0.6262    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -2.6401    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -1.3614   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    0.9412    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    0.7581   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -1.1656    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701    1.4806   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    2.8758   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2645    3.5757   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    0.0529    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385   -0.2355   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006   -1.5990   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047   -2.2629    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -2.9863   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406   -1.9838    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2279   -0.5952    2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7342   -1.6766   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5395   -2.8848   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8799    0.2165   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3957   -1.1009   -2.5582 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 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
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  6 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  4  1  0
 30 17  1  0
 26 20  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
 10 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
M  END

HEADER    PROTEIN                                 02-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-MAY-15         0                                  
HETATM    1  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       4.001   3.850   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0       4.771   2.516   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.231   5.184   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       2.667   1.540   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       4.207   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.127   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.580  -3.215   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.342  -5.926   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       3.009  -5.926   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.724  -9.663   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       3.288  -8.578   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.851  -7.494   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   16   22                                                  
CONECT   22   21                                                            
CONECT   23   18   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23   30                                                  
CONECT   30   29                                                            
CONECT   31    5   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32    2   34                                                  
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

COMPND    HMDB0260120
HETATM    1  O1  UNL     1      -7.484   2.772  -0.243  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.381   2.179  -0.187  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.429   2.667   0.694  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.051   0.992  -1.011  1.00  0.00           C  
HETATM    5  O3  UNL     1      -4.790   0.510  -0.783  1.00  0.00           O  
HETATM    6  C3  UNL     1      -4.602  -0.080   0.438  1.00  0.00           C  
HETATM    7  O4  UNL     1      -3.446  -0.886   0.333  1.00  0.00           O  
HETATM    8  P1  UNL     1      -2.296  -0.495   1.481  1.00  0.00           P  
HETATM    9  O5  UNL     1      -2.960  -0.097   2.759  1.00  0.00           O  
HETATM   10  O6  UNL     1      -1.389  -1.905   1.797  1.00  0.00           O  
HETATM   11  O7  UNL     1      -1.223   0.695   0.966  1.00  0.00           O  
HETATM   12  P2  UNL     1      -0.265   0.120  -0.308  1.00  0.00           P  
HETATM   13  O8  UNL     1       0.112   1.230  -1.253  1.00  0.00           O  
HETATM   14  O9  UNL     1      -1.194  -0.997  -1.176  1.00  0.00           O  
HETATM   15  O10 UNL     1       1.097  -0.680   0.285  1.00  0.00           O  
HETATM   16  C4  UNL     1       2.134   0.204   0.569  1.00  0.00           C  
HETATM   17  C5  UNL     1       3.297  -0.611   1.090  1.00  0.00           C  
HETATM   18  O11 UNL     1       4.388   0.200   1.402  1.00  0.00           O  
HETATM   19  C6  UNL     1       4.892   0.627   0.175  1.00  0.00           C  
HETATM   20  N1  UNL     1       6.263   1.069   0.271  1.00  0.00           N  
HETATM   21  C7  UNL     1       6.641   2.247  -0.303  1.00  0.00           C  
HETATM   22  C8  UNL     1       7.949   2.655  -0.203  1.00  0.00           C  
HETATM   23  C9  UNL     1       8.819   1.845   0.478  1.00  0.00           C  
HETATM   24  O12 UNL     1      10.021   2.191   0.586  1.00  0.00           O  
HETATM   25  N2  UNL     1       8.403   0.676   1.037  1.00  0.00           N  
HETATM   26  C10 UNL     1       7.124   0.283   0.937  1.00  0.00           C  
HETATM   27  O13 UNL     1       6.733  -0.816   1.463  1.00  0.00           O  
HETATM   28  C11 UNL     1       4.707  -0.502  -0.787  1.00  0.00           C  
HETATM   29  O14 UNL     1       5.914  -1.054  -1.211  1.00  0.00           O  
HETATM   30  C12 UNL     1       3.886  -1.496   0.007  1.00  0.00           C  
HETATM   31  O15 UNL     1       2.926  -2.119  -0.757  1.00  0.00           O  
HETATM   32  C13 UNL     1      -5.723  -1.016   0.840  1.00  0.00           C  
HETATM   33  O16 UNL     1      -6.559  -0.471   1.791  1.00  0.00           O  
HETATM   34  C14 UNL     1      -6.488  -1.347  -0.433  1.00  0.00           C  
HETATM   35  O17 UNL     1      -7.391  -2.364  -0.227  1.00  0.00           O  
HETATM   36  C15 UNL     1      -7.126  -0.067  -0.906  1.00  0.00           C  
HETATM   37  O18 UNL     1      -7.773  -0.293  -2.116  1.00  0.00           O  
HETATM   38  H1  UNL     1      -5.716   2.747   1.668  1.00  0.00           H  
HETATM   39  H2  UNL     1      -6.073   1.350  -2.081  1.00  0.00           H  
HETATM   40  H3  UNL     1      -4.450   0.626   1.277  1.00  0.00           H  
HETATM   41  H4  UNL     1      -1.625  -2.640   1.188  1.00  0.00           H  
HETATM   42  H5  UNL     1      -0.683  -1.361  -1.957  1.00  0.00           H  
HETATM   43  H6  UNL     1       1.870   0.941   1.355  1.00  0.00           H  
HETATM   44  H7  UNL     1       2.369   0.758  -0.340  1.00  0.00           H  
HETATM   45  H8  UNL     1       2.981  -1.166   1.980  1.00  0.00           H  
HETATM   46  H9  UNL     1       4.270   1.481  -0.166  1.00  0.00           H  
HETATM   47  H10 UNL     1       5.940   2.876  -0.838  1.00  0.00           H  
HETATM   48  H11 UNL     1       8.264   3.576  -0.647  1.00  0.00           H  
HETATM   49  H12 UNL     1       9.077   0.053   1.563  1.00  0.00           H  
HETATM   50  H13 UNL     1       4.139  -0.235  -1.695  1.00  0.00           H  
HETATM   51  H14 UNL     1       5.801  -1.599  -2.005  1.00  0.00           H  
HETATM   52  H15 UNL     1       4.505  -2.263   0.493  1.00  0.00           H  
HETATM   53  H16 UNL     1       2.712  -2.986  -0.338  1.00  0.00           H  
HETATM   54  H17 UNL     1      -5.341  -1.984   1.241  1.00  0.00           H  
HETATM   55  H18 UNL     1      -6.228  -0.595   2.714  1.00  0.00           H  
HETATM   56  H19 UNL     1      -5.734  -1.677  -1.170  1.00  0.00           H  
HETATM   57  H20 UNL     1      -7.539  -2.885  -1.065  1.00  0.00           H  
HETATM   58  H21 UNL     1      -7.880   0.217  -0.132  1.00  0.00           H  
HETATM   59  H22 UNL     1      -7.396  -1.101  -2.558  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   38
CONECT    4    5   36   39
CONECT    5    6
CONECT    6    7   32   40
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   41
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   42
CONECT   15   16
CONECT   16   17   43   44
CONECT   17   18   30   45
CONECT   18   19
CONECT   19   20   28   46
CONECT   20   21   26
CONECT   21   22   22   47
CONECT   22   23   48
CONECT   23   24   24   25
CONECT   25   26   49
CONECT   26   27   27
CONECT   28   29   30   50
CONECT   29   51
CONECT   30   31   52
CONECT   31   53
CONECT   32   33   34   54
CONECT   33   55
CONECT   34   35   36   56
CONECT   35   57
CONECT   36   37   58
CONECT   37   59
END

HMDB0260120
     RDKit          3D
(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxy...
 59 61  0  0  0  0  0  0  0  0999 V2000
   -7.4841    2.7715   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3806    2.1786   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291    2.6673    0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0510    0.9919   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897    0.5105   -0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6024   -0.0797    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4461   -0.8857    0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -0.4953    1.4808 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9597   -0.0973    2.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -1.9047    1.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    0.6946    0.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    0.1197   -0.3082 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1116    1.2298   -1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -0.9966   -1.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -0.6799    0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    0.2042    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -0.6111    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882    0.2005    1.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    0.6270    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.0693    0.2712 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413    2.2472   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    2.6547   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8194    1.8451    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0211    2.1913    0.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    0.6764    1.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    0.2833    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331   -0.8161    1.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -0.5018   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140   -1.0543   -1.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -1.4964    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -2.1186   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7226   -1.0157    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5587   -0.4706    1.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4875   -1.3468   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3905   -2.3644   -0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1259   -0.0668   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7730   -0.2929   -2.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    2.7472    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    1.3498   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    0.6262    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -2.6401    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -1.3614   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    0.9412    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    0.7581   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -1.1656    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701    1.4806   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    2.8758   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2645    3.5757   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    0.0529    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385   -0.2355   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006   -1.5990   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047   -2.2629    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -2.9863   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406   -1.9838    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2279   -0.5952    2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7342   -1.6766   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5395   -2.8848   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8799    0.2165   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3957   -1.1009   -2.5582 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 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
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  6 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  4  1  0
 30 17  1  0
 26 20  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
 10 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-({[({[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₅H₂₂N₂O₁₈P₂

Average Molecular Weight

580.285

Monoisotopic Molecular Weight

580.034285872

IUPAC Name

6-({[({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

udp glucuronic acid

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(=O)OP(O)(=O)OC2OC(C(O)C(O)C2O)C(O)=O)OC(C1O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)

InChI Key

HDYANYHVCAPMJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pyrimidine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Glucuronic acid or derivatives
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Beta-hydroxy acid
Monoalkyl phosphate
Pyrimidone
Hydropyrimidine
Hydroxy acid
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Pyran
Pyrimidine
Alkyl phosphate
Tetrahydrofuran
Vinylogous amide
Heteroaromatic compound
Secondary alcohol
Urea
Lactam
Carboxylic acid derivative
Carboxylic acid
Azacycle
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	-1.2	ALOGPS
logP	-4.7	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	308.61 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	106.32 m³·mol⁻¹	ChemAxon
Polarizability	47.09 Å³	ChemAxon
Number of Rings	3	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]+	214.203	32859911
AllCCS	[M+H-H2O]+	212.802	32859911
AllCCS	[M+Na]+	215.821	32859911
AllCCS	[M+NH4]+	215.465	32859911
AllCCS	[M-H]-	208.469	32859911
AllCCS	[M+Na-2H]-	209.446	32859911
AllCCS	[M+HCOO]-	210.664	32859911
DeepCCS	[M+H]+	197.404	30932474
DeepCCS	[M-H]-	195.006	30932474
DeepCCS	[M-2H]-	227.892	30932474
DeepCCS	[M+Na]+	203.317	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(COP(O)(=O)OP(O)(=O)OC2OC(C(O)C(O)C2O)C(O)=O)OC(C1O)N1C=CC(=O)NC1=O	4734.3	Standard polar	33892256
(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(COP(O)(=O)OP(O)(=O)OC2OC(C(O)C(O)C2O)C(O)=O)OC(C1O)N1C=CC(=O)NC1=O	3172.2	Standard non polar	33892256
(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(COP(O)(=O)OP(O)(=O)OC2OC(C(O)C(O)C2O)C(O)=O)OC(C1O)N1C=CC(=O)NC1=O	4828.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

381

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

390

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0260120)

MOL for HMDB0260120 ((2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0260120 ((2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0260120 ((2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0260120 ((2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0260120 ((2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0260120 ((2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0260120 ((2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0260120 ((2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0260120 ((2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0260120 ((2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra