MiMeDB: Showing metabocard for Ribonucleoside (MMDBc0031937)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:55:43 UTC

Update Date

2022-08-31 18:26:37 UTC

Metabolite ID

MMDBc0031937

Metabolite Identification

Common Name

Ribonucleoside

Description

Any nucleoside where the sugar component is D-ribose

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006081517242D          
 
 63 71  0  0  1  0            999 V2000
   12.6225   -9.6113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4475   -9.6113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6950   -8.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0350   -8.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -8.8275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5913   -8.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9725   -9.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6225  -10.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6225  -11.2613    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6225  -12.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7975  -11.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -11.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0150  -11.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6638   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4063   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4063   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6638   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900   -7.6725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6438   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900   -6.3525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6638   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4275  -11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6750  -12.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5000  -12.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7475  -11.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0875  -11.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4688   -9.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4688  -10.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700  -10.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125  -10.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   -9.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   -9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6963  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -10.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6963   -9.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   -8.4150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -13.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -14.3963    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -15.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250  -14.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500  -14.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -14.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625  -15.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8100  -15.8813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6350  -15.8813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8825  -15.0975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2225  -14.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8100  -12.7463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8100  -13.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5113  -13.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2538  -13.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2538  -12.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5113  -12.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375  -13.8188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4913  -13.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375  -12.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5113  -11.5088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3223  -16.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1227  -16.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9877  -13.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9352  -10.2767    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
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  1  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
  3 20  1  1  0  0  0
 19 23  1  0  0  0  0
 24 13  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 25 24  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 27 35  1  1  0  0  0
 25 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 42 44  1  0  0  0  0
 45 44  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 45  1  0  0  0  0
 46 45  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
 48 56  1  1  0  0  0
 46 60  1  6  0  0  0
 47 61  1  6  0  0  0
 26 62  1  6  0  0  0
  2 63  1  6  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15  12  13  24  25  26  27  28  29  30  31  32  33  34  35  36
M  SAL   1  7  37  38  39  40  41  43  62
M  SDI   1  4   13.4888  -11.7563   13.4888  -10.8488
M  SDI   1  4   16.4175  -13.9425   16.4175  -14.9738
M  SBL   1  2  12  47
M  SMT   1 n
M  END

 
  Mrv1533006081517242D          
 
 63 71  0  0  1  0            999 V2000
   12.6225   -9.6113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4475   -9.6113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6950   -8.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0350   -8.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -8.8275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5913   -8.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9725   -9.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6225  -10.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6225  -11.2613    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6225  -12.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7975  -11.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -11.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0150  -11.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6638   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4063   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4063   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6638   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900   -7.6725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6438   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900   -6.3525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6638   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4275  -11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6750  -12.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5000  -12.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7475  -11.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0875  -11.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4688   -9.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4688  -10.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700  -10.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125  -10.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   -9.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   -9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6963  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -10.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6963   -9.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   -8.4150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -13.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -14.3963    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -15.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250  -14.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500  -14.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -14.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625  -15.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8100  -15.8813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6350  -15.8813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8825  -15.0975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2225  -14.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8100  -12.7463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8100  -13.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5113  -13.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2538  -13.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2538  -12.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5113  -12.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375  -13.8188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4913  -13.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375  -12.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5113  -11.5088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3223  -16.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1227  -16.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9877  -13.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9352  -10.2767    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
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  1  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
  3 20  1  1  0  0  0
 19 23  1  0  0  0  0
 24 13  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 25 24  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 27 35  1  1  0  0  0
 25 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 42 44  1  0  0  0  0
 45 44  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 45  1  0  0  0  0
 46 45  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
 48 56  1  1  0  0  0
 46 60  1  6  0  0  0
 47 61  1  6  0  0  0
 26 62  1  6  0  0  0
  2 63  1  6  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15  12  13  24  25  26  27  28  29  30  31  32  33  34  35  36
M  SAL   1  7  37  38  39  40  41  43  62
M  SDI   1  4   13.4888  -11.7563   13.4888  -10.8488
M  SDI   1  4   16.4175  -13.9425   16.4175  -14.9738
M  SBL   1  2  12  47
M  SMT   1 n
M  END
> <DATABASE_ID>
MMDBc0031937

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](CO)O[C@H]([C@@H]5O)N5C=NC6=C(N)N=CN=C56)O[C@H]([C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C30H37N15O16P2/c31-22-13-25(37-4-34-22)43(7-40-13)28-17(48)16(47)11(58-28)2-55-62(51,52)61-21-12(59-30(19(21)50)45-9-42-15-24(33)36-6-39-27(15)45)3-56-63(53,54)60-20-10(1-46)57-29(18(20)49)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-50H,1-3H2,(H,51,52)(H,53,54)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1

> <INCHI_KEY>
CUJKPTPMTCNOKC-UQTMIEBXSA-N

> <FORMULA>
(C10H12N5O6P)nC20H25N10O10P

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-1.44

> <ALOGPS_LOGS>
-2.17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.26e+00 g/l

$$$$

HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  C   UNK     0      23.562 -17.941   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.102 -17.941   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.564 -16.478   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      24.332 -15.554   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      23.100 -16.478   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.637 -16.016   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      20.482 -17.017   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      23.562 -19.481   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      23.562 -21.021   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      23.562 -22.561   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      22.022 -21.021   0.000  0.00  0.00           O+0
HETATM   12  O     n     1      26.488 -21.021   0.000  0.00  0.00           O+0
HETATM   13  C     n     1      28.028 -21.021   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      22.330 -12.320   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      22.330 -13.860   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      23.639 -14.630   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      25.025 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.025 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.639 -11.550   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      26.488 -14.322   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      27.335 -13.090   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      26.488 -11.858   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      23.639 -10.010   0.000  0.00  0.00           N+0
HETATM   24  C     n     1      28.798 -22.330   0.000  0.00  0.00           C+0
HETATM   25  C     n     1      29.260 -23.793   0.000  0.00  0.00           C+0
HETATM   26  C     n     1      30.800 -23.793   0.000  0.00  0.00           C+0
HETATM   27  C     n     1      31.262 -22.330   0.000  0.00  0.00           C+0
HETATM   28  O     n     1      30.030 -21.406   0.000  0.00  0.00           O+0
HETATM   29  N     n     1      28.875 -18.018   0.000  0.00  0.00           N+0
HETATM   30  C     n     1      28.875 -19.558   0.000  0.00  0.00           C+0
HETATM   31  N     n     1      30.184 -20.328   0.000  0.00  0.00           N+0
HETATM   32  C     n     1      31.570 -19.558   0.000  0.00  0.00           C+0
HETATM   33  C     n     1      31.570 -18.018   0.000  0.00  0.00           C+0
HETATM   34  C     n     1      30.184 -17.248   0.000  0.00  0.00           C+0
HETATM   35  N     n     1      33.033 -20.020   0.000  0.00  0.00           N+0
HETATM   36  C     n     1      33.880 -18.788   0.000  0.00  0.00           C+0
HETATM   37  N     n     1      33.033 -17.556   0.000  0.00  0.00           N+0
HETATM   38  N     n     1      30.184 -15.708   0.000  0.00  0.00           N+0
HETATM   39  O     n     1      29.260 -25.333   0.000  0.00  0.00           O+0
HETATM   40  P     n     1      29.260 -26.873   0.000  0.00  0.00           P+0
HETATM   41  O     n     1      29.260 -28.413   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      32.340 -26.873   0.000  0.00  0.00           O+0
HETATM   43  O     n     1      27.720 -26.873   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      33.880 -26.873   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.650 -28.182   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      35.112 -29.645   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      36.652 -29.645   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      37.114 -28.182   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      35.882 -27.258   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      35.112 -23.793   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      35.112 -25.333   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      36.421 -26.103   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      37.807 -25.333   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      37.807 -23.793   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      36.421 -23.023   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      39.270 -25.795   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      40.117 -24.563   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      39.270 -23.331   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      36.421 -21.483   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0      34.202 -30.887   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      37.562 -30.887   0.000  0.00  0.00           O+0
HETATM   62  O     n     1      31.710 -25.035   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      26.012 -19.183   0.000  0.00  0.00           O+0
CONECT    1    2    5    8                                                  
CONECT    2    1    3   63                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   24                                                       
CONECT   14   15   19                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   14   23                                                  
CONECT   20   17   21    3                                                  
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   19                                                            
CONECT   24   13   28   25                                                  
CONECT   25   26   24   39                                                  
CONECT   26   25   27   62                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   24                                                       
CONECT   29   30   34                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   29   38                                                  
CONECT   35   32   36   27                                                  
CONECT   36   35   37                                                       
CONECT   37   36   33                                                       
CONECT   38   34                                                            
CONECT   39   25   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40   44                                                       
CONECT   43   40                                                            
CONECT   44   42   45                                                       
CONECT   45   44   49   46                                                  
CONECT   46   47   45   60                                                  
CONECT   47   46   48   61                                                  
CONECT   48   47   49   56                                                  
CONECT   49   48   45                                                       
CONECT   50   51   55                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55   58                                                  
CONECT   55   54   50   59                                                  
CONECT   56   53   57   48                                                  
CONECT   57   56   58                                                       
CONECT   58   57   54                                                       
CONECT   59   55                                                            
CONECT   60   46                                                            
CONECT   61   47                                                            
CONECT   62   26                                                            
CONECT   63    2                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  142    0
END

Synonyms

Value	Source
(a3'p5')2a	ChEBI
Adenylyl-(5'->3')-adenylyl-(5'->3')-adenosine	ChEBI
Poly(a)	Kegg
Polyadenylic acid	Kegg
Polyadenylate	Generator

Molecular Formula

(C₁₀H₁₂N₅O₆P)nC₂₀H₂₅N₁₀O₁₀P

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](CO)O[C@H]([C@@H]5O)N5C=NC6=C(N)N=CN=C56)O[C@H]([C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@@H](O)[C@H]3O)C2=NC=N1

InChI Identifier

InChI=1S/C30H37N15O16P2/c31-22-13-25(37-4-34-22)43(7-40-13)28-17(48)16(47)11(58-28)2-55-62(51,52)61-21-12(59-30(19(21)50)45-9-42-15-24(33)36-6-39-27(15)45)3-56-63(53,54)60-20-10(1-46)57-29(18(20)49)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-50H,1-3H2,(H,51,52)(H,53,54)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1

InChI Key

CUJKPTPMTCNOKC-UQTMIEBXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligonucleotides. These are organic polymers made up of a sequence of 3 to 12 purine or pyrimidine nucleotide residues linked to one another from the 5' -end to the 3'-end through a phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Nucleoside and nucleotide analogues

Sub Class

Oligonucleotides

Direct Parent

Oligonucleotides

Alternative Parents

Substituents

(3'->5')-oligonucleotide
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Purine
Imidazopyrimidine
Dialkyl phosphate
Aminopyrimidine
Imidolactam
Alkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Monosaccharide
Phosphoric acid ester
Tetrahydrofuran
Heteroaromatic compound
Imidazole
Azole
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Primary alcohol
Amine
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

oligonucleotide (CHEBI:75803 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.26 g/L	ALOGPS
logP	-1.4	ALOGPS
logS	-2.2	ALOGPS
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0911011002-085a69fe4e64e19f2f2d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-855873880ad465c2d7f5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-46923909d5e89d390230	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05cr-1904004028-ae521be9d87389b353fb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1901001010-a937206dca2140d4881c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-5903100000-f052c19fb60b1917fedd	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C00895

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ribonucleoside

METLIN ID

Not Available

PubChem Compound

439298

PDB ID

Not Available

ChEBI ID

75803

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for Ribonucleoside (MMDBc0031937)

MOL for #<Metabolite:0x00007fa4f578fa68>

3D MOL for #<Metabolite:0x00007fa4f578fa68>

3D SDF for #<Metabolite:0x00007fa4f578fa68>

3D-SDF for #<Metabolite:0x00007fa4f578fa68>

PDB for #<Metabolite:0x00007fa4f578fa68>

3D PDB for #<Metabolite:0x00007fa4f578fa68>

SMILES for #<Metabolite:0x00007fa4f578fa68>

INCHI for #<Metabolite:0x00007fa4f578fa68>

Structure for #<Metabolite:0x00007fa4f578fa68>

3D Structure for #<Metabolite:0x00007fa4f578fa68>