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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:33:32 UTC

Update Date

2022-09-22 18:34:24 UTC

HMDB ID

HMDB0029920

Secondary Accession Numbers

HMDB29920

Metabolite Identification

Common Name

beta-D-3-Ribofuranosyluric acid

Description

beta-D-3-Ribofuranosyluric acid, also known as b-D-3-ribofuranosylate, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Based on a literature review a significant number of articles have been published on beta-D-3-Ribofuranosyluric acid.

Structure

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

HMDB0029920
     RDKit          3D
beta-D-3-Ribofuranosyluric acid
 33 35  0  0  0  0  0  0  0  0999 V2000
    0.7415   -3.0419   -0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -2.0038   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -2.1393   -0.8153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -1.0922   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -1.2766   -1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    0.1523   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    1.3542   -0.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    2.2494    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    3.5807    0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    1.5778    0.3762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    0.2985    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -0.7996   -0.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -0.5924    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777    0.6507   -0.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    0.5978    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687    1.6244   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684    1.4370    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -0.7683   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -1.2315    0.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -1.5449   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -2.6705    0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203   -0.6943   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    3.8670    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.0130    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -0.5837    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    0.6981    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    1.4398   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    2.6563   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009    2.2616    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -0.7046   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -2.2152    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -1.7666   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -3.3333   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 12  2  1  0
 20 13  1  0
 11  6  2  0
  5 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
 15 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
M  END

  Mrv0541 05061304542D          

 21 23  0  0  0  0            999 V2000
    0.4582   -4.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431   -3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681   -3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -5.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -4.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -2.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -2.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21  2  1  0  0  0  0
 21  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029920

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C1O)N1C2=C(N=C(O)N2)C(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)

> <INCHI_KEY>
MFGPUMDDJCTHOI-UHFFFAOYSA-N

> <FORMULA>
C10H12N4O7

> <MOLECULAR_WEIGHT>
300.2249

> <EXACT_MASS>
300.070598758

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
26.463252881502118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dihydroxy-3,9-dihydro-2H-purin-2-one

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-2.067756762

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.819398349384958

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.87928754857652

> <JCHEM_PKA_STRONGEST_BASIC>
0.6260682418745722

> <JCHEM_POLAR_SURFACE_AREA>
171.73

> <JCHEM_REFRACTIVITY>
62.203599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dihydroxy-9H-purin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029920
     RDKit          3D
beta-D-3-Ribofuranosyluric acid
 33 35  0  0  0  0  0  0  0  0999 V2000
    0.7415   -3.0419   -0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -2.0038   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -2.1393   -0.8153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -1.0922   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -1.2766   -1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    0.1523   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    1.3542   -0.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    2.2494    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    3.5807    0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    1.5778    0.3762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    0.2985    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -0.7996   -0.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -0.5924    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777    0.6507   -0.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    0.5978    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687    1.6244   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684    1.4370    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -0.7683   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -1.2315    0.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -1.5449   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -2.6705    0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203   -0.6943   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    3.8670    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.0130    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -0.5837    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    0.6981    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    1.4398   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    2.6563   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009    2.2616    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -0.7046   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -2.2152    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -1.7666   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -3.3333   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 12  2  1  0
 20 13  1  0
 11  6  2  0
  5 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
 15 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.855  -7.998   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.760  -6.753   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.300  -6.753   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.776  -5.288   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       1.482  -9.405   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.206  -7.998   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.241  -4.812   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.284  -5.288   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
CONECT    2    1    4   21                                                  
CONECT    3    6    7   11                                                  
CONECT    4    2    5   16                                                  
CONECT    5    4    8   17                                                  
CONECT    6    3   12   14                                                  
CONECT    7    3   13   18                                                  
CONECT    8    5   14   21                                                  
CONECT    9   11   12   19                                                  
CONECT   10   13   14   20                                                  
CONECT   11    3    9                                                       
CONECT   12    6    9                                                       
CONECT   13    7   10                                                       
CONECT   14    6    8   10                                                  
CONECT   15    1                                                            
CONECT   16    4                                                            
CONECT   17    5                                                            
CONECT   18    7                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0029920
HETATM    1  O1  UNL     1       0.741  -3.042  -0.467  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.460  -2.004  -0.419  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.763  -2.139  -0.815  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.604  -1.092  -0.798  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.917  -1.277  -1.209  1.00  0.00           O  
HETATM    6  C3  UNL     1       3.181   0.152  -0.380  1.00  0.00           C  
HETATM    7  N2  UNL     1       3.769   1.354  -0.251  1.00  0.00           N  
HETATM    8  C4  UNL     1       2.890   2.249   0.213  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.191   3.581   0.454  1.00  0.00           O  
HETATM   10  N3  UNL     1       1.718   1.578   0.376  1.00  0.00           N  
HETATM   11  C5  UNL     1       1.883   0.298   0.018  1.00  0.00           C  
HETATM   12  N4  UNL     1       1.055  -0.800  -0.016  1.00  0.00           N  
HETATM   13  C6  UNL     1      -0.298  -0.592   0.407  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.778   0.651  -0.090  1.00  0.00           O  
HETATM   15  C7  UNL     1      -2.097   0.598   0.296  1.00  0.00           C  
HETATM   16  C8  UNL     1      -2.969   1.624  -0.389  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.268   1.437   0.111  1.00  0.00           O  
HETATM   18  C9  UNL     1      -2.573  -0.768  -0.201  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.473  -1.232   0.737  1.00  0.00           O  
HETATM   20  C10 UNL     1      -1.255  -1.545  -0.201  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.530  -2.671   0.582  1.00  0.00           O  
HETATM   22  H1  UNL     1       5.620  -0.694  -0.764  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.863   3.867   1.154  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.859   2.013   0.726  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.327  -0.584   1.522  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.160   0.698   1.380  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.025   1.440  -1.480  1.00  0.00           H  
HETATM   28  H7  UNL     1      -2.656   2.656  -0.189  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.801   2.262   0.090  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.967  -0.705  -1.218  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.398  -2.215   0.876  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.979  -1.767  -1.236  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.961  -3.333  -0.047  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   22
CONECT    6    7   11   11
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   23
CONECT   10   11   24
CONECT   11   12
CONECT   12   13
CONECT   13   14   20   25
CONECT   14   15
CONECT   15   16   18   26
CONECT   16   17   27   28
CONECT   17   29
CONECT   18   19   20   30
CONECT   19   31
CONECT   20   21   32
CONECT   21   33
END

HMDB0029920
     RDKit          3D
beta-D-3-Ribofuranosyluric acid
 33 35  0  0  0  0  0  0  0  0999 V2000
    0.7415   -3.0419   -0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -2.0038   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -2.1393   -0.8153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -1.0922   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -1.2766   -1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    0.1523   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    1.3542   -0.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    2.2494    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    3.5807    0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    1.5778    0.3762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    0.2985    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -0.7996   -0.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -0.5924    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777    0.6507   -0.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    0.5978    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687    1.6244   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684    1.4370    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -0.7683   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -1.2315    0.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -1.5449   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -2.6705    0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203   -0.6943   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    3.8670    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.0130    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -0.5837    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    0.6981    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    1.4398   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    2.6563   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009    2.2616    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -0.7046   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -2.2152    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -1.7666   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -3.3333   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 12  2  1  0
 20 13  1  0
 11  6  2  0
  5 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
 15 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
b-D-3-Ribofuranosylate	Generator
b-D-3-Ribofuranosylic acid	Generator
beta-D-3-Ribofuranosylate	Generator
beta-D-3-Ribofuranosylic acid	Generator
Β-D-3-ribofuranosylate	Generator
Β-D-3-ribofuranosylic acid	Generator
3-(beta-D-Ribofuranosyl)uric acid	HMDB
3-Ribosyluric acid	HMDB
Urate-3-ribonucleoside	HMDB
Uric acid ribonucleoside	HMDB
Uric acid riboside	HMDB

Chemical Formula

C₁₀H₁₂N₄O₇

Average Molecular Weight

300.2249

Monoisotopic Molecular Weight

300.070598758

IUPAC Name

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dihydroxy-3,9-dihydro-2H-purin-2-one

Traditional Name

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dihydroxy-9H-purin-2-one

CAS Registry Number

2124-54-1

SMILES

OCC1OC(C(O)C1O)N1C2=C(N=C(O)N2)C(O)=NC1=O

InChI Identifier

InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)

InChI Key

MFGPUMDDJCTHOI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Glycosyl compound
N-glycosyl compound
Xanthine
Pentose monosaccharide
Purinone
Alkaloid or derivatives
Hydroxypyrimidine
Pyrimidone
Monosaccharide
Pyrimidine
Heteroaromatic compound
Tetrahydrofuran
Azole
Imidazole
Secondary alcohol
Azacycle
Oxacycle
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Primary alcohol
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 23163809)

Cellular substructure

Extracellular (HMDB: HMDB0029920)
Cytoplasm (HMDB: HMDB0029920)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029920)

Source

Endogenous

Endogenous (HMDB: HMDB0029920)

Exogenous

Food

Food (HMDB: HMDB0029920)

Exogenous (HMDB: HMDB0029920)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	220 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	37.2 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.1	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	6.88	ChemAxon
pKa (Strongest Basic)	0.63	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	171.73 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.2 m³·mol⁻¹	ChemAxon
Polarizability	26.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	167.257	31661259
DarkChem	[M-H]-	166.848	31661259
DeepCCS	[M+H]+	166.663	30932474
DeepCCS	[M-H]-	164.305	30932474
DeepCCS	[M-2H]-	197.192	30932474
DeepCCS	[M+Na]+	172.757	30932474
AllCCS	[M+H]+	166.1	32859911
AllCCS	[M+H-H2O]+	162.7	32859911
AllCCS	[M+NH4]+	169.2	32859911
AllCCS	[M+Na]+	170.1	32859911
AllCCS	[M-H]-	162.8	32859911
AllCCS	[M+Na-2H]-	162.2	32859911
AllCCS	[M+HCOO]-	161.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-D-3-Ribofuranosyluric acid	OCC1OC(C(O)C1O)N1C2=C(N=C(O)N2)C(O)=NC1=O	4089.6	Standard polar	33892256
beta-D-3-Ribofuranosyluric acid	OCC1OC(C(O)C1O)N1C2=C(N=C(O)N2)C(O)=NC1=O	2068.9	Standard non polar	33892256
beta-D-3-Ribofuranosyluric acid	OCC1OC(C(O)C1O)N1C2=C(N=C(O)N2)C(O)=NC1=O	3021.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-D-3-Ribofuranosyluric acid,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2[NH]C(O)=N3)C(O)C1O	3033.0	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(CO)OC1N1C(=O)N=C(O)C2=C1[NH]C(O)=N2	3051.5	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C(=O)N=C(O)C3=C2[NH]C(O)=N3)C1O	3070.0	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,1TMS,isomer #4	C[Si](C)(C)OC1=NC2=C([NH]1)N(C1OC(CO)C(O)C1O)C(=O)N=C2O	2979.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,1TMS,isomer #5	C[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O)C2O)C2=C1N=C(O)[NH]2	2946.6	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,1TMS,isomer #6	C[Si](C)(C)N1C(O)=NC2=C1N(C1OC(CO)C(O)C1O)C(=O)N=C2O	3013.6	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C)C3=C2[NH]C(O)=N3)C(O)C1O	2907.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TMS,isomer #10	C[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C2=C1N=C(O)[NH]2	2950.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TMS,isomer #11	C[Si](C)(C)OC1=NC2=C([NH]1)N(C1OC(CO)C(O[Si](C)(C)C)C1O)C(=O)N=C2O	2968.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TMS,isomer #12	C[Si](C)(C)OC1C(CO)OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C)C(O)=N3)C1O	3030.4	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TMS,isomer #13	C[Si](C)(C)OC1=NC2=C([NH]1)N(C1OC(CO)C(O)C1O)C(=O)N=C2O[Si](C)(C)C	2826.2	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TMS,isomer #14	C[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C)N(C1OC(CO)C(O)C1O)C(=O)N=C2O	2987.8	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TMS,isomer #15	C[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O)C2O)C2=C1N=C(O)N2[Si](C)(C)C	2908.0	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2[NH]C(O[Si](C)(C)C)=N3)C(O)C1O	2908.4	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2[NH]C(O)=N3)C(O[Si](C)(C)C)C1O	3016.3	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2[NH]C(O)=N3)C(O)C1O[Si](C)(C)C	3028.5	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C)C(O)=N3)C(O)C1O	2989.5	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(N2C(=O)N=C(O)C3=C2[NH]C(O)=N3)C1O[Si](C)(C)C	3058.2	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TMS,isomer #7	C[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C2=C1N=C(O)[NH]2	2929.4	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TMS,isomer #8	C[Si](C)(C)OC1=NC2=C([NH]1)N(C1OC(CO)C(O)C1O[Si](C)(C)C)C(=O)N=C2O	2949.6	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TMS,isomer #9	C[Si](C)(C)OC1C(O)C(CO)OC1N1C(=O)N=C(O)C2=C1N([Si](C)(C)C)C(O)=N2	3010.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C)C3=C2[NH]C(O[Si](C)(C)C)=N3)C(O)C1O	2772.5	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #10	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C)C(O)=N3)C(O)C1O[Si](C)(C)C	2937.8	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #11	C[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1N=C(O)[NH]2	2880.4	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #12	C[Si](C)(C)OC1=NC2=C([NH]1)N(C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N=C2O	2883.6	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C)C(O)=N3)C1O[Si](C)(C)C	2952.5	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #14	C[Si](C)(C)OC1=NC2=C([NH]1)N(C1OC(CO)C(O)C1O[Si](C)(C)C)C(=O)N=C2O[Si](C)(C)C	2782.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #15	C[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C2=C1N=C(O)N2[Si](C)(C)C	2869.0	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #16	C[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C)N(C1OC(CO)C(O)C1O[Si](C)(C)C)C(=O)N=C2O	2920.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #17	C[Si](C)(C)OC1=NC2=C([NH]1)N(C1OC(CO)C(O[Si](C)(C)C)C1O)C(=O)N=C2O[Si](C)(C)C	2811.4	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #18	C[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C2=C1N=C(O)N2[Si](C)(C)C	2902.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #19	C[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C)N(C1OC(CO)C(O[Si](C)(C)C)C1O)C(=O)N=C2O	2940.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C)C3=C2[NH]C(O)=N3)C(O[Si](C)(C)C)C1O	2854.2	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #20	C[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O)C2O)C2=C1N=C(O[Si](C)(C)C)N2[Si](C)(C)C	2852.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C)C3=C2[NH]C(O)=N3)C(O)C1O[Si](C)(C)C	2876.2	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C)C3=C2N([Si](C)(C)C)C(O)=N3)C(O)C1O	2865.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2[NH]C(O[Si](C)(C)C)=N3)C(O[Si](C)(C)C)C1O	2854.0	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #6	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2[NH]C(O[Si](C)(C)C)=N3)C(O)C1O[Si](C)(C)C	2877.6	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #7	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C)C(O[Si](C)(C)C)=N3)C(O)C1O	2909.2	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #8	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2[NH]C(O)=N3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2971.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TMS,isomer #9	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C)C(O)=N3)C(O[Si](C)(C)C)C1O	2908.8	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C)C3=C2[NH]C(O[Si](C)(C)C)=N3)C(O[Si](C)(C)C)C1O	2761.2	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TMS,isomer #10	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C)C(O)=N3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2887.1	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TMS,isomer #11	C[Si](C)(C)OC1=NC2=C([NH]1)N(C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N=C2O[Si](C)(C)C	2772.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TMS,isomer #12	C[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1N=C(O)N2[Si](C)(C)C	2862.3	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TMS,isomer #13	C[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C)N(C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N=C2O	2877.6	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TMS,isomer #14	C[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C2=C1N=C(O[Si](C)(C)C)N2[Si](C)(C)C	2826.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TMS,isomer #15	C[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C2=C1N=C(O[Si](C)(C)C)N2[Si](C)(C)C	2864.6	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C)C3=C2[NH]C(O[Si](C)(C)C)=N3)C(O)C1O[Si](C)(C)C	2765.8	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C)C3=C2N([Si](C)(C)C)C(O[Si](C)(C)C)=N3)C(O)C1O	2816.6	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C)C3=C2[NH]C(O)=N3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2843.8	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C)C3=C2N([Si](C)(C)C)C(O)=N3)C(O[Si](C)(C)C)C1O	2838.6	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TMS,isomer #6	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C)C3=C2N([Si](C)(C)C)C(O)=N3)C(O)C1O[Si](C)(C)C	2859.1	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TMS,isomer #7	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2[NH]C(O[Si](C)(C)C)=N3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2848.2	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TMS,isomer #8	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C)C(O[Si](C)(C)C)=N3)C(O[Si](C)(C)C)C1O	2851.0	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TMS,isomer #9	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C)C(O[Si](C)(C)C)=N3)C(O)C1O[Si](C)(C)C	2878.6	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C)C3=C2[NH]C(O[Si](C)(C)C)=N3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2767.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,5TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C)C3=C2N([Si](C)(C)C)C(O[Si](C)(C)C)=N3)C(O[Si](C)(C)C)C1O	2820.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,5TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C)C3=C2N([Si](C)(C)C)C(O[Si](C)(C)C)=N3)C(O)C1O[Si](C)(C)C	2840.6	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,5TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C)C3=C2N([Si](C)(C)C)C(O)=N3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2852.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,5TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C)C(O[Si](C)(C)C)=N3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2850.2	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,5TMS,isomer #6	C[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1N=C(O[Si](C)(C)C)N2[Si](C)(C)C	2842.5	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C)C3=C2N([Si](C)(C)C)C(O[Si](C)(C)C)=N3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2841.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C)C3=C2N([Si](C)(C)C)C(O[Si](C)(C)C)=N3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2919.9	Standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2[NH]C(O)=N3)C(O)C1O	3289.8	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C(=O)N=C(O)C2=C1[NH]C(O)=N2	3318.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C(=O)N=C(O)C3=C2[NH]C(O)=N3)C1O	3323.4	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)N(C1OC(CO)C(O)C1O)C(=O)N=C2O	3176.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O)C2O)C2=C1N=C(O)[NH]2	3167.0	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(O)=NC2=C1N(C1OC(CO)C(O)C1O)C(=O)N=C2O	3278.4	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C(C)(C)C)C3=C2[NH]C(O)=N3)C(O)C1O	3371.3	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1N=C(O)[NH]2	3396.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)N(C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N=C2O	3377.4	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C(C)(C)C)C(O)=N3)C1O	3488.2	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)N(C1OC(CO)C(O)C1O)C(=O)N=C2O[Si](C)(C)C(C)(C)C	3268.8	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C(C)(C)C)N(C1OC(CO)C(O)C1O)C(=O)N=C2O	3408.1	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O)C2O)C2=C1N=C(O)N2[Si](C)(C)C(C)(C)C	3370.8	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2[NH]C(O[Si](C)(C)C(C)(C)C)=N3)C(O)C1O	3345.6	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2[NH]C(O)=N3)C(O[Si](C)(C)C(C)(C)C)C1O	3516.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2[NH]C(O)=N3)C(O)C1O[Si](C)(C)C(C)(C)C	3515.4	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C(C)(C)C)C(O)=N3)C(O)C1O	3449.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C(=O)N=C(O)C3=C2[NH]C(O)=N3)C1O[Si](C)(C)C(C)(C)C	3532.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1N=C(O)[NH]2	3391.2	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)N(C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N=C2O	3365.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C(=O)N=C(O)C2=C1N([Si](C)(C)C(C)(C)C)C(O)=N2	3480.4	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C(C)(C)C)C3=C2[NH]C(O[Si](C)(C)C(C)(C)C)=N3)C(O)C1O	3441.1	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C(C)(C)C)C(O)=N3)C(O)C1O[Si](C)(C)C(C)(C)C	3606.8	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C1N=C(O)[NH]2	3494.6	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)N(C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)N=C2O	3490.3	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C(C)(C)C)C(O)=N3)C1O[Si](C)(C)C(C)(C)C	3610.1	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)N(C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N=C2O[Si](C)(C)C(C)(C)C	3447.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1N=C(O)N2[Si](C)(C)C(C)(C)C	3565.8	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C(C)(C)C)N(C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N=C2O	3561.4	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)N(C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N=C2O[Si](C)(C)C(C)(C)C	3465.5	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1N=C(O)N2[Si](C)(C)C(C)(C)C	3575.6	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C(C)(C)C)N(C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N=C2O	3568.0	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C(C)(C)C)C3=C2[NH]C(O)=N3)C(O[Si](C)(C)C(C)(C)C)C1O	3498.0	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O)C2O)C2=C1N=C(O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3497.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C(C)(C)C)C3=C2[NH]C(O)=N3)C(O)C1O[Si](C)(C)C(C)(C)C	3511.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C(C)(C)C)C3=C2N([Si](C)(C)C(C)(C)C)C(O)=N3)C(O)C1O	3552.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2[NH]C(O[Si](C)(C)C(C)(C)C)=N3)C(O[Si](C)(C)C(C)(C)C)C1O	3494.8	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2[NH]C(O[Si](C)(C)C(C)(C)C)=N3)C(O)C1O[Si](C)(C)C(C)(C)C	3508.0	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N3)C(O)C1O	3556.4	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2[NH]C(O)=N3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3631.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C(C)(C)C)C(O)=N3)C(O[Si](C)(C)C(C)(C)C)C1O	3599.8	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C(C)(C)C)C3=C2[NH]C(O[Si](C)(C)C(C)(C)C)=N3)C(O[Si](C)(C)C(C)(C)C)C1O	3566.1	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C(C)(C)C)C(O)=N3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3697.8	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)N(C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)N=C2O[Si](C)(C)C(C)(C)C	3568.0	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C1N=C(O)N2[Si](C)(C)C(C)(C)C	3697.6	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C(C)(C)C)N(C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)N=C2O	3642.8	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1N=C(O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3611.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1N=C(O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3630.2	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C(C)(C)C)C3=C2[NH]C(O[Si](C)(C)C(C)(C)C)=N3)C(O)C1O[Si](C)(C)C(C)(C)C	3583.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C(C)(C)C)C3=C2N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N3)C(O)C1O	3610.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C(C)(C)C)C3=C2[NH]C(O)=N3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3590.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C(C)(C)C)C3=C2N([Si](C)(C)C(C)(C)C)C(O)=N3)C(O[Si](C)(C)C(C)(C)C)C1O	3693.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C(C)(C)C)C3=C2N([Si](C)(C)C(C)(C)C)C(O)=N3)C(O)C1O[Si](C)(C)C(C)(C)C	3713.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2[NH]C(O[Si](C)(C)C(C)(C)C)=N3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3609.8	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N3)C(O[Si](C)(C)C(C)(C)C)C1O	3651.4	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N3)C(O)C1O[Si](C)(C)C(C)(C)C	3668.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C(C)(C)C)C3=C2[NH]C(O[Si](C)(C)C(C)(C)C)=N3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3687.9	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C(C)(C)C)C3=C2N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N3)C(O[Si](C)(C)C(C)(C)C)C1O	3731.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C(C)(C)C)C3=C2N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N3)C(O)C1O[Si](C)(C)C(C)(C)C	3751.7	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O[Si](C)(C)C(C)(C)C)C3=C2N([Si](C)(C)C(C)(C)C)C(O)=N3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3808.6	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N=C(O)C3=C2N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3740.0	Semi standard non polar	33892256
beta-D-3-Ribofuranosyluric acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C1N=C(O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3731.7	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 - beta-D-3-Ribofuranosyluric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aec-9150000000-fb888828c756560208ee	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-3-Ribofuranosyluric acid GC-MS (5 TMS) - 70eV, Positive	splash10-0002-2110049000-20f4722fa97e48333c4d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-3-Ribofuranosyluric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-3-Ribofuranosyluric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-3-Ribofuranosyluric acid 10V, Positive-QTOF	splash10-014i-0900000000-09df97559d8f50147943	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-3-Ribofuranosyluric acid 20V, Positive-QTOF	splash10-014i-0900000000-f8347cf779eca32c8a3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-3-Ribofuranosyluric acid 40V, Positive-QTOF	splash10-0v00-2900000000-bb0a9accae721cce6d55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-3-Ribofuranosyluric acid 10V, Negative-QTOF	splash10-014i-0790000000-96567db18724768ab1f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-3-Ribofuranosyluric acid 20V, Negative-QTOF	splash10-014i-1920000000-8f5d7290cbfc306d196f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-3-Ribofuranosyluric acid 40V, Negative-QTOF	splash10-00dl-7900000000-e5c632f90a5402c029e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-3-Ribofuranosyluric acid 10V, Negative-QTOF	splash10-000t-0190000000-8590aa1366f507f726ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-3-Ribofuranosyluric acid 20V, Negative-QTOF	splash10-014j-0920000000-1f4fbd99b740381e8f44	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-3-Ribofuranosyluric acid 40V, Negative-QTOF	splash10-01bc-1900000000-c3334472af3db16c3208	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-3-Ribofuranosyluric acid 10V, Positive-QTOF	splash10-0gb9-0905000000-7c0cefd31976816a1f16	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-3-Ribofuranosyluric acid 20V, Positive-QTOF	splash10-014i-0911000000-641c842b33032749c103	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-3-Ribofuranosyluric acid 40V, Positive-QTOF	splash10-0gb9-1900000000-f292951cb3bb577fb61d	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Epithelial ovarian cancer	23163809	details

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

FDB001177

KNApSAcK ID

Not Available

Chemspider ID

35013099

KEGG Compound ID

C05513

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750925

PDB ID

Not Available

ChEBI ID

50547

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for beta-D-3-Ribofuranosyluric acid (HMDB0029920)

MOL for HMDB0029920 (beta-D-3-Ribofuranosyluric acid)

3D MOL for HMDB0029920 (beta-D-3-Ribofuranosyluric acid)

3D SDF for HMDB0029920 (beta-D-3-Ribofuranosyluric acid)

3D-SDF for HMDB0029920 (beta-D-3-Ribofuranosyluric acid)

PDB for HMDB0029920 (beta-D-3-Ribofuranosyluric acid)

3D PDB for HMDB0029920 (beta-D-3-Ribofuranosyluric acid)

SMILES for HMDB0029920 (beta-D-3-Ribofuranosyluric acid)

INCHI for HMDB0029920 (beta-D-3-Ribofuranosyluric acid)

Structure for HMDB0029920 (beta-D-3-Ribofuranosyluric acid)

3D Structure for HMDB0029920 (beta-D-3-Ribofuranosyluric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra