MiMeDB: Showing metabocard for Xanthylic acid (MMDBc0029670)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:36:52 UTC

Update Date

2024-04-30 19:40:25 UTC

Metabolite ID

MMDBc0029670

Metabolite Identification

Common Name

Xanthylic acid

Description

Xanthylic acid is an important metabolic intermediate in the purine metabolism, and is a product or substrate of the enzymes inosine monophosphate dehydrogenase (EC 1.1.1.205), hypoxanthine phosphoribosyltransferase (EC 2.4.2.8), xanthine phosphoribosyltransferase (EC 2.4.2.22), 5'-ribonucleotide phosphohydrolase (EC 3.1.3.5), Ap4A hydrolase (EC 3.6.1.17), nucleoside-triphosphate diphosphatase (EC 3.6.1.19), phosphoribosylamine-glycine ligase (EC 6.3.4.1), and glutamine amidotransferase (EC 6.3.5.2). (KEGG)

Structure

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

HMDB0001554
     RDKit          3D
Xanthylic acid
 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.7586    2.4018    1.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    1.4332    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526    1.2079    0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091    0.1841   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076   -0.0362   -1.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310   -0.6848   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -1.7766   -1.4185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -2.1944   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -1.4097    0.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -1.4810    0.7797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0074   -0.1437    1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    0.1148    0.5995 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2037    1.2115   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    1.0765   -1.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    2.3566   -0.7232 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3554    2.8090    0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    1.6598   -0.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    3.6698   -1.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -1.0860    0.2050 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6270   -1.5344    1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -2.0304   -0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2096   -3.2823    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048   -0.4653    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    0.5920    1.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4746    1.8659    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -3.0616   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -2.0487    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    0.6232    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    0.7933   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    2.1535   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039    0.6767   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894    3.6945   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -0.9512   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464   -1.8047    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -2.0696   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -3.2553    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    0.7921    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 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  2  0
 15 17  1  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 24  2  1  0
 23  6  2  0
 21 10  1  0
  3 25  1  0
  8 26  1  0
 10 27  1  1
 12 28  1  1
 13 29  1  0
 13 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  6
 20 34  1  0
 21 35  1  6
 22 36  1  0
 24 37  1  0
M  END


  Mrv1652305012019262D          

 24 26  0  0  0  0            999 V2000
 9999.8098 9998.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1105 9999.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6018 9998.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8259 9999.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5434 9999.8848    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.129910000.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.2588 9999.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.956910000.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7231 9999.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3106 9998.6947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.1356 9998.6947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.3905 9999.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.447410000.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3406 9999.8883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.254310000.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.674710000.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2698 9997.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2279 9999.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9729 9999.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5250 9998.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3320 9998.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5870 9999.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.034910000.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0551 9999.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 10  1  1  1  0  0  0
 12  2  1  6  0  0  0
 11  3  1  1  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 18 23  1  0  0  0  0
 22 23  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 18  2  0  0  0  0
 20 17  2  0  0  0  0
 13 23  1  0  0  0  0
 22 14  1  0  0  0  0
 24 14  1  6  0  0  0
 24 10  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029670

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
DCTLYFZHFGENCW-UUOKFMHZSA-N

> <FORMULA>
C10H13N4O9P

> <MOLECULAR_WEIGHT>
364.2054

> <EXACT_MASS>
364.042014546

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.985224417890663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.178401021903641

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.249797574142393

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2561237815860213

> <JCHEM_PKA_STRONGEST_BASIC>
0.06851150749800639

> <JCHEM_POLAR_SURFACE_AREA>
192.46999999999997

> <JCHEM_REFRACTIVITY>
73.08139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthosine monophosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001554
     RDKit          3D
Xanthylic acid
 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.7586    2.4018    1.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    1.4332    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526    1.2079    0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091    0.1841   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076   -0.0362   -1.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310   -0.6848   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -1.7766   -1.4185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -2.1944   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -1.4097    0.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -1.4810    0.7797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0074   -0.1437    1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    0.1148    0.5995 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2037    1.2115   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    1.0765   -1.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    2.3566   -0.7232 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3554    2.8090    0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    1.6598   -0.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    3.6698   -1.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -1.0860    0.2050 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6270   -1.5344    1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -2.0304   -0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2096   -3.2823    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048   -0.4653    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    0.5920    1.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4746    1.8659    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -3.0616   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -2.0487    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    0.6232    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    0.7933   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    2.1535   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039    0.6767   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894    3.6945   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -0.9512   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464   -1.8047    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -2.0696   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -3.2553    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    0.7921    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 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  2  0
 15 17  1  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 24  2  1  0
 23  6  2  0
 21 10  1  0
  3 25  1  0
  8 26  1  0
 10 27  1  1
 12 28  1  1
 13 29  1  0
 13 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  6
 20 34  1  0
 21 35  1  6
 22 36  1  0
 24 37  1  0
M  END

HEADER    PROTEIN                                 01-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-20         0                                  
HETATM    1  O   UNK     0    8666.3128662.987   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8670.6068666.452   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8669.6578662.971   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8671.9428665.678   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0    8673.2818666.452   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0    8672.5098667.789   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8674.6168665.678   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8674.0538667.789   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8668.0168666.600   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8667.2468664.230   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8668.7868664.230   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8669.2628665.695   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0    8663.7688668.310   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0    8665.4368666.458   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0    8665.2758667.990   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8660.4598667.803   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8661.5708662.576   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0    8661.4928666.656   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0    8661.0168665.191   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0    8662.0478664.047   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0    8663.5538664.367   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0    8664.0298665.832   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8662.9988666.976   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8666.7708665.688   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2    4   12                                                       
CONECT    3   11                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9   12   24                                                       
CONECT   10   11    1   24                                                  
CONECT   11   10   12    3                                                  
CONECT   12   11    9    2                                                  
CONECT   13   15   23                                                       
CONECT   14   15   22   24                                                  
CONECT   15   13   14                                                       
CONECT   16   18                                                            
CONECT   17   20                                                            
CONECT   18   23   19   16                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   17                                                  
CONECT   21   20   22                                                       
CONECT   22   23   21   14                                                  
CONECT   23   18   22   13                                                  
CONECT   24   14   10    9                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0001554
HETATM    1  O1  UNL     1      -3.759   2.402   1.769  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.686   1.433   1.005  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.653   1.208   0.102  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.609   0.184  -0.744  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.508  -0.036  -1.580  1.00  0.00           O  
HETATM    6  C3  UNL     1      -3.531  -0.685  -0.710  1.00  0.00           C  
HETATM    7  N2  UNL     1      -3.167  -1.777  -1.418  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.985  -2.194  -0.964  1.00  0.00           C  
HETATM    9  N3  UNL     1      -1.566  -1.410   0.028  1.00  0.00           N  
HETATM   10  C5  UNL     1      -0.320  -1.481   0.780  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.007  -0.144   1.110  1.00  0.00           O  
HETATM   12  C6  UNL     1       1.173   0.115   0.600  1.00  0.00           C  
HETATM   13  C7  UNL     1       1.204   1.211  -0.468  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.498   1.076  -1.006  1.00  0.00           O  
HETATM   15  P1  UNL     1       3.495   2.357  -0.723  1.00  0.00           P  
HETATM   16  O5  UNL     1       3.355   2.809   0.751  1.00  0.00           O  
HETATM   17  O6  UNL     1       5.084   1.660  -0.764  1.00  0.00           O  
HETATM   18  O7  UNL     1       3.449   3.670  -1.690  1.00  0.00           O  
HETATM   19  C8  UNL     1       1.939  -1.086   0.205  1.00  0.00           C  
HETATM   20  O8  UNL     1       2.627  -1.534   1.331  1.00  0.00           O  
HETATM   21  C9  UNL     1       0.794  -2.030  -0.077  1.00  0.00           C  
HETATM   22  O9  UNL     1       1.210  -3.282   0.349  1.00  0.00           O  
HETATM   23  C10 UNL     1      -2.505  -0.465   0.223  1.00  0.00           C  
HETATM   24  N4  UNL     1      -2.651   0.592   1.038  1.00  0.00           N  
HETATM   25  H1  UNL     1      -5.475   1.866   0.003  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.456  -3.062  -1.354  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.370  -2.049   1.713  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.783   0.623   1.469  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.506   0.793  -1.269  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.878   2.153  -0.169  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.004   0.677  -0.491  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.189   3.694  -2.347  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.663  -0.951  -0.584  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.546  -1.805   1.146  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.555  -2.070  -1.164  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.231  -3.255   1.357  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.935   0.792   1.771  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4   25
CONECT    4    5    5    6
CONECT    6    7   23   23
CONECT    7    8    8
CONECT    8    9   26
CONECT    9   10   23
CONECT   10   11   21   27
CONECT   11   12
CONECT   12   13   19   28
CONECT   13   14   29   30
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   31
CONECT   18   32
CONECT   19   20   21   33
CONECT   20   34
CONECT   21   22   35
CONECT   22   36
CONECT   23   24
CONECT   24   37
END

HMDB0001554
     RDKit          3D
Xanthylic acid
 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.7586    2.4018    1.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    1.4332    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526    1.2079    0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091    0.1841   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076   -0.0362   -1.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310   -0.6848   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -1.7766   -1.4185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -2.1944   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -1.4097    0.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -1.4810    0.7797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0074   -0.1437    1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    0.1148    0.5995 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2037    1.2115   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    1.0765   -1.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    2.3566   -0.7232 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3554    2.8090    0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    1.6598   -0.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    3.6698   -1.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -1.0860    0.2050 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6270   -1.5344    1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -2.0304   -0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2096   -3.2823    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048   -0.4653    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    0.5920    1.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4746    1.8659    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -3.0616   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -2.0487    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    0.6232    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    0.7933   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    2.1535   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039    0.6767   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894    3.6945   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -0.9512   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464   -1.8047    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -2.0696   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -3.2553    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    0.7921    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 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  2  0
 15 17  1  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 24  2  1  0
 23  6  2  0
 21 10  1  0
  3 25  1  0
  8 26  1  0
 10 27  1  1
 12 28  1  1
 13 29  1  0
 13 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  6
 20 34  1  0
 21 35  1  6
 22 36  1  0
 24 37  1  0
M  END

Synonyms

Value	Source
(9-D-Ribosylxanthine)-5'-phosphate	ChEBI
Xanthosine 5'-phosphate	ChEBI
Xanthosine monophosphate	ChEBI
XMP	ChEBI
(9-D-Ribosylxanthine)-5'-phosphoric acid	Generator
Xanthylate	Generator
Xanthosine 5'-phosphoric acid	Generator
Xanthosine monophosphoric acid	Generator
5'-Xanthonylate monophosphate	HMDB
Xanthosine-5'-P	HMDB
Xanthosine-5'-phosphate	HMDB
Xanthosine monophosphate, 8-(14)C-labeled	MeSH, HMDB
Xanthosine 5'-monophosphate	HMDB
Xanthosine 5’-monophosphate	HMDB
Xanthosine 5’-phosphate	HMDB
Xanthylic acid	HMDB

Molecular Formula

C₁₀H₁₃N₄O₉P

Average Mass

364.2054

Monoisotopic Mass

364.042014546

IUPAC Name

{[(2R,3S,4R,5R)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

Traditional Name

xanthosine monophosphate

CAS Registry Number

523-98-8

SMILES

O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O

InChI Identifier

InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1

InChI Key

DCTLYFZHFGENCW-UUOKFMHZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Xanthine
6-oxopurine
Monosaccharide phosphate
Pentose monosaccharide
Purinone
Imidazopyrimidine
Purine
Alkaloid or derivatives
Monoalkyl phosphate
Pyrimidone
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Pyrimidine
Heteroaromatic compound
Azole
Vinylogous amide
Imidazole
Tetrahydrofuran
Lactam
1,2-diol
Urea
Secondary alcohol
Azacycle
Oxacycle
Organoheterocyclic compound
Alcohol
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

xanthosine 5'-phosphate (CHEBI:15652 )
purine ribonucleoside 5'-monophosphate (CHEBI:15652 )
Purine alkaloids (C00655 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.49 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.26	ChemAxon
pKa (Strongest Basic)	0.069	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.08 m³·mol⁻¹	ChemAxon
Polarizability	29.99 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9613000000-3054f73e4c9456039ed6	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-01ot-9521200000-1e6fc3c628d8ebd23b37	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0ik9-7964000000-bce7ee60221f82790f35	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0002-9400000000-05c1ae772c001a15a8c6	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9200000000-743d2f19ea30c814c56a	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9210000000-f36c079a2869c6c7c63d	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9300000000-0cea344051256ed9d642	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9300000000-1295bb6a6dfffef31dd2	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9400000000-7125a3a52d3308d6b367	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-9400000000-f93509061523b8f0b012	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9310000000-a910c200bfc66c8e1c46	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-1ff54bb8d71e1ea585f2	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-03fs-9380000000-2a0fbd1929733b4918d1	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1039000000-f0bd4ff644ac79937301	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0913000000-d17f1d77b992fc6e9f04	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-efbdb918f50ba610575d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-2900000000-cf070bd16aacd3dcb6fb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0imi-6509000000-d931cb1dcaeba678220c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fbc-9300000000-e596281ec38113a9653c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-1caa46ecd17db343ddd3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-ac450658003af6c0a109	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-448bfe6677d2f8fe1f3c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-1900000000-10c12403e596a9b5bf0a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3009000000-8a668987618bcd1531e7	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-4b2bf772bc8415c9f24c	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9201000000-907dd40cbb70b7a5c62d	2021-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191677	5'-nucleotidase	Unknown	P21589	Homo sapiens
MMDBp0191680	Cytosolic 5'-nucleotidase 1B	Unknown	Q96P26	Homo sapiens
MMDBp0191681	Cytosolic 5'-nucleotidase 1A	Unknown	Q9BXI3	Homo sapiens
MMDBp0191682	5'(3')-deoxyribonucleotidase, cytosolic type	Unknown	Q8TCD5	Homo sapiens
MMDBp0191684	5'(3')-deoxyribonucleotidase, mitochondrial	Unknown	Q9NPB1	Homo sapiens
MMDBp0192097	Inosine triphosphate pyrophosphatase	Unknown	Q9BY32	Homo sapiens
MMDBp0192133	Hypoxanthine-guanine phosphoribosyltransferase	Unknown	P00492	Homo sapiens
MMDBp0192235	GMP synthase [glutamine-hydrolyzing]	Unknown	P49915	Homo sapiens
MMDBp0192263	Bis(5'-nucleosyl)-tetraphosphatase [asymmetrical]	Unknown	P50583	Homo sapiens
MMDBp0192499	Inosine-5'-monophosphate dehydrogenase 2	Unknown	P12268	Homo sapiens
MMDBp0192501	Inosine-5'-monophosphate dehydrogenase 1	Unknown	P20839	Homo sapiens
MMDBp0193860	Cytosolic 5'-nucleotidase 3	Enzyme	Q9H0P0	Homo sapiens
MMDBp0193932	Cytosolic purine 5'-nucleotidase	Unknown	P49902	Homo sapiens
MMDBp0194183	Inosine-5'-monophosphate dehydrogenase	Enzyme	A4D0Z6	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0001802	Water	Hydrogen Ion	Inosine triphosphatase (nucleoside triphosphate pyrophosphatase)	Nucleoside Triphosphate Pyrophosphorylase (XTP)	VMH	11278832
MMDBr0002504	Adenosine triphosphate	Adenosine monophosphate	Not Available	Xanthosine-5-Phosphate:Ammonia Ligase (AMP-Forming)	VMH	6260205 6698284 7559506 7706277 8089153
MMDBr0005595	Xanthylic acid	Xanthylic acid	Not Available	Transport of XMP	VMH	30371894
MMDBr0007457	Adenosine triphosphate	Adenosine monophosphate	Not Available	GMP Synthase	VMH; KEGG	30371894
MMDBr0007470	Water	Hydrogen Ion	Not Available	IMP Dehydrogenase	VMH; KEGG	30371894
MMDBr0007600	Pyrophosphate	Phosphoribosyl pyrophosphate	Not Available	Xanthine phosphoribosyltransferase, reversible	VMH	30371894
MMDBr0007644	Water	Phosphate	Not Available	5'-Nucleotidase (XMP)	VMH; KEGG	30371894
MMDBr0010293	Phosphoribosyl pyrophosphate	Pyrophosphate	Not Available	Xanthine Phosphoribosyltransferase	VMH	30371894
MMDBr0010884	Phosphoribosyl pyrophosphate	Pyrophosphate	Not Available	Xanthine phosphoribosyltransferase	VMH; KEGG	30371894
MMDBr0012943	diphosphate	Phosphoribosyl pyrophosphate	Xanthine-guanine phosphoribosyltransferase	Transfer of a ribosyl group	RHEA	34755880
MMDBr0012944	Phosphoribosyl pyrophosphate	diphosphate	Xanthine-guanine phosphoribosyltransferase	Transfer of a ribosyl group	RHEA	34755880
MMDBr0013034	Water	Hydrogen Ion	Inosine-5'-monophosphate dehydrogenase	Dehydrogenation	RHEA	34755880
MMDBr0014845	Water	Phosphate	5'-nucleotidase YutF	Hydrolysis of nucleotide	RHEA	34755880
MMDBr0014848	Water	diphosphate	Inosine triphosphate pyrophosphatase	Dephosphorylation	RHEA	34755880
MMDBr0014849	Water	diphosphate	Inosine triphosphate pyrophosphatase	Dephosphorylation	RHEA	34755880
MMDBr0017843	Adenosine triphosphate	Adenosine monophosphate	GMP synthase [glutamine-hydrolyzing]	Synthesis	RHEA	34755880
MMDBr0017844	Adenosine triphosphate	Adenosine monophosphate	GMP synthase [glutamine-hydrolyzing]	Synthesis	RHEA	34755880
MMDBr0018516	Water	Hydrogen Ion	Inosine-5'-monophosphate dehydrogenase	Dehydrogenation	PathBank	31602464
MMDBr0018520	L-Glutamine	L-Glutamic acid	GMP synthase [glutamine-hydrolyzing]	Synthesis	PathBank	31602464
MMDBr0019334	Xanthine	Xanthylic acid	Xanthine-guanine phosphoribosyltransferase	Transfer of a ribosyl group	PathBank	31602464
MMDBr0019845	Water	Hydrogen Ion	Putative inosine-5'-monophosphate dehydrogenase 1	Dehydrogenation	PathBank	31602464
MMDBr0019849	L-Glutamine	L-Glutamic acid	Not Available		PathBank	31602464

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	512	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal; Cattle ; River trout ; Chicken ; Human subgingival plaque; Turkey ; Sheep ; Dog ; Lion	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	500	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool	Metabolic reconstruction
Bacteria	Actinobacteria	154	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva; Cattle	Metabolic reconstruction
Bacteria	Verrucomicrobia	3	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	132	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	15	Human feces; Human ; Pig	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	9	Human feces; Human	Metabolic reconstruction
Bacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria/NULL	Proteobacteria	1	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal; Cattle ; River trout ; Chicken ; Human subgingival plaque; Turkey ; Sheep ; Dog ; Lion	Unknown; Metabolic reconstruction
Bacteria	Chloroflexi	5
Bacteria	Deinococcus-thermus	5
Bacteria	Aquificae	3
Eukaryota/Fungi	Ascomycota	28	Human feces; Human saliva; Human supragingival plaque	Unknown
Bacteria	Chlorobi	10
Eukaryota/Fungi	Basidiomycota	4
Archaea/Archaea	Euryarchaeota	34		Metabolic reconstruction
Archaea/Archaea	Korarchaeota	1
Archaea/Archaea	Thaumarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Chytridiomycota	1
Eukaryota/Fungi	Microsporidia	2
Bacteria	Acidobacteria	1
Bacteria	Chlamydiae	10	Human ; Sheep ; Cat
Bacteria	Dictyoglomi	1
Bacteria	Elusimicrobia	1
Bacteria	Cyanobacteria	25
Archaea/Archaea	Crenarchaeota	12		Metabolic reconstruction
Bacteria	nah	1
Bacteria	Thermotogae	6
Bacteria	Nitrospirae	1
Bacteria	Gemmatimonadetes	1

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Spirulina	FooDB	31437929
Animal	Lota lota	FooDB	31437929
Animal	Porphyra umbilicalis	FooDB	31437929
Animal	Chondrus crispus	FooDB	31437929
Animal	Laminaria	FooDB	31437929
Animal	Haliotis	FooDB	31437929
Animal	Strombidae	FooDB	31437929
Animal	Clupea harengus harengus	FooDB	31437929
Animal	Undaria pinnatifida	FooDB	31437929
Animal	Peprilus triacanthus	FooDB	31437929
Animal	Rhodophyta	FooDB	31437929
Animal	Myoxocephalus	FooDB	31437929
Animal	Eucheuma	FooDB	31437929
Animal	Saccharina japonica	FooDB	31437929
Plant	Rubus ursinus x idaeus	FooDB	31437929
Plant	Pleurotus ostreatus	FooDB	31437929
Plant	Cirsium	FooDB	31437929
Plant	Solanum melongena	FooDB	31437929
Plant	Opuntia	FooDB	31437929
Plant	Raphanus sativus var. sativus	FooDB	31437929
Plant	Colocasia esculenta	FooDB	31437929
Plant	Prunus persica var. persica	FooDB	31437929
Plant	Anthriscus cerefolium	FooDB	31437929
Plant	Nuphar lutea	FooDB	31437929
Plant	Lupinus albus	FooDB	31437929
Plant	Myristica fragrans	FooDB	31437929
Plant	Pachyrhizus erosus	FooDB	31437929
Plant	Cichorium endivia	FooDB	31437929
Plant	Apium graveolens	FooDB	31437929
Plant	Elaeis	FooDB	31437929
Plant	Cinnamomum	FooDB	31437929
Plant	Ribes uva-crispa	FooDB	31437929
Plant	Feijoa sellowiana	FooDB	31437929
Plant	Dysphania ambrosioides	FooDB	31437929
Plant	Raphanus sativus var. niger	FooDB	31437929
Plant	Photinia melanocarpa	FooDB	31437929
Plant	Salvia officinalis	FooDB	31437929
Plant	Rheum rhabarbarum	FooDB	31437929
Plant	Vaccinium	FooDB	31437929
Plant	Lablab purpureus	FooDB	31437929
Plant	Crocus sativus	FooDB	31437929
Plant	Citrus maxima	FooDB	31437929
Plant	Syzygium jambos	FooDB	31437929
Plant	Salix pulchra	FooDB	31437929
Plant	Castanea sativa	FooDB	31437929
Plant	Cydonia oblonga	FooDB	31437929
Plant	Annona muricata	FooDB	31437929
Plant	Fagus	FooDB	31437929
Plant	Cucurbita	FooDB	31437929
Plant	Opuntia cochenillifera	FooDB	31437929
Plant	Vaccinium ovatum	FooDB	31437929
Plant	Cocos nucifera	FooDB	31437929
Plant	Phaseolus coccineus	FooDB	31437929
Plant	Thymus pulegioides	FooDB	31437929
Plant	Tamarindus indica	FooDB	31437929
Plant	Mespilus germanica	FooDB	31437929
Plant	Brassica rapa var. perviridis	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Mentha aquatica	FooDB	31437929
Plant	Salvia elegans	FooDB	31437929
Plant	Mentha	FooDB	31437929
Plant	Sagittaria latifolia	FooDB	31437929
Plant	Solanum tuberosum	FooDB	31437929
Plant	Olea europaea	FooDB	31437929
Plant	Sambucus	FooDB	31437929
Plant	Pinus	FooDB	31437929
Plant	Psidium guajava	FooDB	31437929
Plant	Syzygium cumini	FooDB	31437929
Plant	Tilia tomentosa	FooDB	31437929
Plant	Typha angustifolia	FooDB	31437929
Plant	Daucus carota	FooDB	31437929
Plant	Empetrum nigrum	FooDB	31437929
Plant	Valerianella locusta	FooDB	31437929
Plant	Myrica rubra	FooDB	31437929
Plant	Vaccinium vitis-idaea	FooDB	31437929
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant	Sisymbrium	FooDB	31437929
Plant	Vanilla	FooDB	31437929
Plant	Carya	FooDB	31437929
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant	Physalis philadelphica var. immaculata	FooDB	31437929
Plant	Vigna radiata	FooDB	31437929
Plant	Borago officinalis	FooDB	31437929
Plant	Raphanus sativus	FooDB	31437929
Plant	Prunus dulcis	FooDB	31437929
Plant	Hyssopus officinalis	FooDB	31437929
Plant	Manihot esculenta	FooDB	31437929
Plant	Beta vulgaris ssp. cicla	FooDB	31437929
Plant	Scorzonera hispanica	FooDB	31437929
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant	Angelica keiskei	FooDB	31437929
Plant	Ipomoea aquatica	FooDB	31437929
Plant	Musa x paradisiaca	FooDB	31437929
Plant	Cuminum cyminum	FooDB	31437929
Plant	Rubus spectabilis	FooDB	31437929
Plant	Allium sativum	FooDB	31437929
Plant	Arachis hypogaea	FooDB	31437929
Plant	Rubus idaeus	FooDB	31437929
Plant	Cantharellus cibarius	FooDB	31437929
Plant	Sinapis alba	FooDB	31437929
Plant	Fragaria x ananassa	FooDB	31437929
Plant	Pyrus communis	FooDB	31437929
Plant	Brassica ruvo	FooDB	31437929
Plant	Apium graveolens var. secalinum	FooDB	31437929
Plant	Morus nigra	FooDB	31437929
Plant	Solanum lycopersicum	FooDB	31437929
Plant	Abelmoschus esculentus	FooDB	31437929
Plant	Moringa oleifera	FooDB	31437929
Plant	Pinus edulis	FooDB	31437929
Plant	Passiflora edulis	FooDB	31437929
Plant	Opuntia macrorhiza	FooDB	31437929
Plant	Vigna angularis	FooDB	31437929
Plant	Manilkara zapota	FooDB	31437929
Plant	Cucurbita pepo var. clypeata	FooDB	31437929
Plant	Helianthus annuus	FooDB	31437929
Plant	Mentha spicata	FooDB	31437929
Plant	Corylus	FooDB	31437929
Plant	Malus	FooDB	31437929
Plant	Pisum sativum	FooDB	31437929
Plant	Sambucus nigra	FooDB	31437929
Plant	Allium cepa	FooDB	31437929
Plant	Juglans	FooDB	31437929
Plant	Mangifera indica	FooDB	31437929
Plant	Petroselinum crispum	FooDB	31437929
Plant	Ribes nigrum	FooDB	31437929
Plant	Zingiber officinale	FooDB	31437929
Plant	Chamaemelum nobile	FooDB	31437929
Plant	Illicium verum	FooDB	31437929
Plant		FooDB	31437929
Plant	Laurus nobilis	FooDB	31437929
Plant	Auricularia auricula-judae	FooDB	31437929
Plant	Attalea speciosa	FooDB	31437929
Plant	Juglans ailanthifolia	FooDB	31437929
Plant	Melissa officinalis	FooDB	31437929
Plant	Hippophae rhamnoides	FooDB	31437929
Plant	Polygonum alpinum	FooDB	31437929
Plant	Brassica juncea	FooDB	31437929
Plant	Pediomelum esculentum	FooDB	31437929
Plant	Spinacia oleracea	FooDB	31437929
Plant	Auricularia polytricha	FooDB	31437929
Plant	Camellia oleifera	FooDB	31437929
Plant	Vaccinium corymbosum	FooDB	31437929
Plant	Chrysanthemum coronarium	FooDB	31437929
Plant	Eleocharis dulcis	FooDB	31437929
Plant	Thymus vulgaris	FooDB	31437929
Plant	Actinidia chinensis	FooDB	31437929
Plant	Carica papaya	FooDB	31437929
Plant	Pimenta dioica	FooDB	31437929
Plant	Medicago sativa	FooDB	31437929
Plant	Vigna mungo	FooDB	31437929
Plant	Rubus arcticus	FooDB	31437929
Plant	Agaricus bisporus	FooDB	31437929
Plant	Cajanus cajan	FooDB	31437929
Plant	Rumex articus	FooDB	31437929
Plant	Origanum majorana	FooDB	31437929
Plant	Armoracia rusticana	FooDB	31437929
Plant	Hibiscus sabdariffa	FooDB	31437929
Plant	Benincasa hispida	FooDB	31437929
Plant	Prunus persica	FooDB	31437929
Plant	Canarium ovatum	FooDB	31437929
Plant	Ribes aureum var. villosum	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Foeniculum vulgare	FooDB	31437929
Plant	Phoenix dactylifera	FooDB	31437929
Plant	Vaccinium macrocarpon	FooDB	31437929
Plant		FooDB	31437929
Plant	Arctium lappa	FooDB	31437929
Plant	Brassica oleracea var. gongylodes	FooDB	31437929
Plant	Juglans cinerea	FooDB	31437929
Plant	Prunus cerasus	FooDB	31437929
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929
Plant	Rosmarinus officinalis	FooDB	31437929
Plant	Artocarpus altilis	FooDB	31437929
Plant	Citrus x paradisi	FooDB	31437929
Plant	Vigna unguiculata	FooDB	31437929
Plant	Cynara scolymus	FooDB	31437929
Plant	Cyathea	FooDB	31437929
Plant	Metroxylon sagu	FooDB	31437929
Plant	Vitis rotundifolia	FooDB	31437929
Plant	Brosimum alicastrum	FooDB	31437929
Plant	Ficus carica	FooDB	31437929
Plant	Lentinus edodes	FooDB	31437929
Plant	Psidium cattleianum	FooDB	31437929
Plant	Beta vulgaris var. rubra	FooDB	31437929
Plant	Castanea mollissima	FooDB	31437929
Plant	Lepidium sativum	FooDB	31437929
Plant	Morus	FooDB	31437929
Plant	Helianthus tuberosus	FooDB	31437929
Plant	Phytolacca americana	FooDB	31437929
Plant	Grifola frondosa	FooDB	31437929
Plant	Vitis labrusca	FooDB	31437929
Plant	Tetragonia tetragonioides	FooDB	31437929
Plant	Artemisia vulgaris	FooDB	31437929
Plant	Cucumis metuliferus	FooDB	31437929
Plant	Nephelium lappaceum	FooDB	31437929
Plant	Myrica	FooDB	31437929
Plant		FooDB	31437929
Plant	Corylus avellana	FooDB	31437929
Plant	Castanea crenata	FooDB	31437929
Plant	Litchi chinensis	FooDB	31437929
Plant	Juglans regia	FooDB	31437929
Plant	Quercus	FooDB	31437929
Plant	Trigonella foenum-graecum	FooDB	31437929
Plant	Vaccinium angustifolium	FooDB	31437929
Plant	Malpighia emarginata	FooDB	31437929
Plant	Physalis	FooDB	31437929
Plant	Brassica oleracea var. sabauda	FooDB	31437929
Plant	Thelesperma	FooDB	31437929
Plant	Brassica napus	FooDB	31437929
Plant	Asparagus officinalis	FooDB	31437929
Plant	Chamerion angustifolium	FooDB	31437929
Plant	Levisticum officinale	FooDB	31437929
Plant	Pimpinella anisum	FooDB	31437929
Plant	Vaccinium elliottii	FooDB	31437929
Plant	Artemisia dracunculus	FooDB	31437929
Plant	Matricaria recutita	FooDB	31437929
Plant	Citrus aurantiifolia	FooDB	31437929
Plant	Ziziphus zizyphus	FooDB	31437929
Plant	Lactuca sativa	FooDB	31437929
Plant	Dimocarpus longan	FooDB	31437929
Plant	Eragrostis tef	FooDB	31437929
Plant	Salvia hispanica	FooDB	31437929
Plant	Pistacia vera	FooDB	31437929
Plant	Cynara cardunculus	FooDB	31437929
Plant	Vitellaria paradoxa	FooDB	31437929
Plant	Pangium edule	FooDB	31437929
Plant	Malus pumila	FooDB	31437929
Plant	Allium	FooDB	31437929
Plant	Brassica oleracea var. viridis	FooDB	31437929
Plant	Punica granatum	FooDB	31437929
Plant	Agave	FooDB	31437929
Plant	Hedysarum alpinum	FooDB	31437929
Plant	Diospyros	FooDB	31437929
Plant		FooDB	31437929
Plant	Vigna aconitifolia	FooDB	31437929
Plant	Amaranthus	FooDB	31437929
Plant	Gossypium	FooDB	31437929
Plant	Beta vulgaris	FooDB	31437929
Plant	Mammea americana	FooDB	31437929
Plant	Brassica alboglabra	FooDB	31437929
Plant	Annona squamosa	FooDB	31437929
Plant	Apium graveolens var. dulce	FooDB	31437929
Plant	Vitis	FooDB	31437929
Plant	Xanthosoma sagittifolium	FooDB	31437929
Plant	Basella alba	FooDB	31437929
Plant	Cucumis sativus	FooDB	31437929
Plant	Citrus latifolia	FooDB	31437929
Plant	Carya illinoinensis	FooDB	31437929
Plant	Capsicum baccatum var. baccatum	FooDB	31437929
Plant	Byrsonima crassifolia	FooDB	31437929
Plant	Capsicum pubescens	FooDB	31437929
Plant	Cinnamomum aromaticum	FooDB	31437929
Plant	Ribes rubrum	FooDB	31437929
Plant	Crateva religiosa	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis aestivalis	FooDB	31437929
Plant	Brassica rapa var. chinensis	FooDB	31437929
Plant	Eugenia javanica	FooDB	31437929
Plant	Portulaca oleracea	FooDB	31437929
Plant	Ipomoea batatas	FooDB	31437929
Plant	Mentha arvensis	FooDB	31437929
Plant	Pastinaca sativa	FooDB	31437929
Plant	Cucurbita maxima	FooDB	31437929
Plant	Vaccinium stamineum	FooDB	31437929
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant	Chenopodium album	FooDB	31437929
Plant	Psophocarpus tetragonolobus	FooDB	31437929
Plant	Allium ampeloprasum	FooDB	31437929
Plant	Brassica oleracea	FooDB	31437929
Plant	Sechium edule	FooDB	31437929
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929
Plant	Grataegosorbus mitschurinii	FooDB	31437929
Plant	Diospyros virginiana	FooDB	31437929
Plant	Origanum x majoricum	FooDB	31437929
Plant	Rubus x loganobaccus	FooDB	31437929
Plant	Tragopogon porrifolius	FooDB	31437929
Plant	Taraxacum officinale	FooDB	31437929
Plant	Rumex	FooDB	31437929
Plant	Allium ascalonicum	FooDB	31437929
Plant	Curcuma longa	FooDB	31437929
Plant	Rubus chamaemorus	FooDB	31437929
Plant	Elettaria cardamomum	FooDB	31437929
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929
Plant	Ananas comosus	FooDB	31437929
Plant	Persea americana	FooDB	31437929
Plant	Amelanchier alnifolia	FooDB	31437929
Plant	Eugenia uniflora	FooDB	31437929
Plant	Annona reticulata	FooDB	31437929
Plant	Cichorium intybus	FooDB	31437929
Plant	Sesbania bispinosa	FooDB	31437929
Plant	Chenopodium quinoa	FooDB	31437929
Plant	Brassica oleracea var. botrytis	FooDB	31437929
Plant	Ribes x nidigrolaria	FooDB	31437929
Plant	Garcinia mangostana	FooDB	31437929
Plant	Cucumis melo	FooDB	31437929
Plant	Dioscorea pentaphylla	FooDB	31437929
Plant	Corchorus olitorius	FooDB	31437929
Plant	Juglans nigra	FooDB	31437929
Plant	Lathyrus sativus	FooDB	31437929
Plant	Allium tuberosum	FooDB	31437929
Plant	Cinnamomum verum	FooDB	31437929
Plant	Glycine max	FooDB	31437929
Plant	Gaylussacia baccata	FooDB	31437929
Plant	Petasites japonicus	FooDB	31437929
Plant	Prunus tomentosa	FooDB	31437929
Plant	Ocimum basilicum	FooDB	31437929
Plant	Mentha x piperita	FooDB	31437929
Plant	Maranta arundinacea	FooDB	31437929
Plant	Matteuccia struthiopteris	FooDB	31437929
Plant	Cucurbita moschata	FooDB	31437929
Plant	Macadamia	FooDB	31437929
Plant	Tilia	FooDB	31437929
Plant	Citrus limon	FooDB	31437929
Plant	Vaccinium myrtilloides	FooDB	31437929
Plant	Capsicum annuum var. annuum	FooDB	31437929
Plant	Apium graveolens var. rapaceum	FooDB	31437929
Plant	Papaver	FooDB	31437929
Plant	Rosa	FooDB	31437929
Plant	Nelumbo	FooDB	31437929
Plant	Brassica oleracea var. conica	FooDB	31437929
Plant	Sesamum orientale	FooDB	31437929
Plant	Annona cherimola	FooDB	31437929
Plant	Brassica rapa var. pekinensis	FooDB	31437929
Plant	Brassica rapa	FooDB	31437929
Plant	Lippia graveolens	FooDB	31437929
Plant	Prunus	FooDB	31437929
Plant	Capparis spinosa	FooDB	31437929
Plant	Citrus sinensis	FooDB	31437929
Plant	Lens culinaris	FooDB	31437929
Plant	Vaccinium deliciosum	FooDB	31437929
Plant	Phaseolus lunatus	FooDB	31437929
Plant	Artocarpus heterophyllus	FooDB	31437929
Plant	Prunus virginiana	FooDB	31437929
Plant	Musa acuminata	FooDB	31437929
Plant	Citrullus lanatus	FooDB	31437929
Plant	Linum usitatissimum	FooDB	31437929
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant	Macadamia tetraphylla	FooDB	31437929
Plant	Phyllostachys edulis	FooDB	31437929
Plant	Lagenaria siceraria	FooDB	31437929
Plant	Prunus domestica	FooDB	31437929
Plant	Prunus armeniaca	FooDB	31437929
Plant	Carum carvi	FooDB	31437929
Plant	Allium schoenoprasum	FooDB	31437929
Plant	Carissa macrocarpa	FooDB	31437929
Plant	Citrus reticulata	FooDB	31437929
Plant	Satureja hortensis	FooDB	31437929
Plant	Averrhoa carambola	FooDB	31437929
Plant	Brassica rapa var. rapa	FooDB	31437929
Plant	Sorbus aucuparia	FooDB	31437929
Plant	Anethum graveolens	FooDB	31437929
Plant	Nelumbo nucifera	FooDB	31437929
Plant	Coriandrum sativum	FooDB	31437929
Plant	Bertholletia excelsa	FooDB	31437929
Plant	Brassica oleracea var. costata	FooDB	31437929
Plant	Panax	FooDB	31437929
Plant	Ceratonia siliqua	FooDB	31437929
Plant	Cymbopogon citratus	FooDB	31437929
Plant	Luffa aegyptiaca	FooDB	31437929
Plant	Anacardium occidentale	FooDB	31437929
Plant	Carthamus tinctorius	FooDB	31437929
Plant	Rubus occidentalis	FooDB	31437929
Plant	Vigna umbellata	FooDB	31437929
Plant	Cicer arietinum	FooDB	31437929
Plant	Allium fistulosum	FooDB	31437929
Plant	Capsicum	FooDB	31437929
Plant	Vaccinium alaskaense	FooDB	31437929
Plant	Lupinus	FooDB	31437929
Plant	Tilia cordata	FooDB	31437929
Plant	Camellia sinensis	FooDB	31437929
Plant	Prunus persica var. nucipersica	FooDB	31437929
Plant	Durio zibethinus	FooDB	31437929
Plant	Eriobotrya japonica	FooDB	31437929
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Brassica napus var. pabularia	FooDB	31437929
Plant	Oenothera biennis	FooDB	31437929
Plant	Diospyros kaki	FooDB	31437929
Plant	Ribes glandulosum	FooDB	31437929
Plant	Phaseolus vulgaris	FooDB	31437929
Plant	Theobroma cacao	FooDB	31437929
Plant	Virola surinamensis	FooDB	31437929
Plant	Verbena officinalis	FooDB	31437929
Plant	Daucus carota ssp. sativus	FooDB	31437929
Plant	Vaccinium oxycoccos	FooDB	31437929
Plant	Rumex acetosa	FooDB	31437929
Plant	Syzygium aromaticum	FooDB	31437929
Plant	Pyrus pyrifolia	FooDB	31437929
Plant	Vaccinium myrtillus	FooDB	31437929
Plant	Vaccinium parvifolium	FooDB	31437929
Plant	Aloysia triphylla	FooDB	31437929
Plant	Brassica oleracea var. capitata	FooDB	31437929
Plant	Capsicum chinense	FooDB	31437929
Plant	Vicia faba	FooDB	31437929
Plant	Vaccinium reticulatum	FooDB	31437929
Plant	Solanum quitoense	FooDB	31437929
Plant	Ginkgo biloba	FooDB	31437929
Plant	Theobroma grandiflorum	FooDB	31437929
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant	Flammulina velutipes	FooDB	31437929
Plant	Satureja montana	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis vinifera	FooDB	31437929
Plant	Citrus japonica	FooDB	31437929
Plant	Prunus avium	FooDB	31437929
Plant	Perideridia oregana	FooDB	31437929
Plant	Vaccinium arboreum	FooDB	31437929
Plant	Pouteria sapota	FooDB	31437929
Plant	Wasabia japonica	FooDB	31437929
Plant	Piper nigrum	FooDB	31437929
Plant	Origanum onites	FooDB	31437929
Plant	Capsicum annuum	FooDB	31437929
Plant	Origanum vulgare	FooDB	31437929
Plant	Viburnum edule	FooDB	31437929
Plant	Dioscorea	FooDB	31437929
Plant	Brassica oleracea var. italica	FooDB	31437929
Plant	Momordica charantia	FooDB	31437929
Plant	Vaccinium uliginosum	FooDB	31437929
Plant	Castanea	FooDB	31437929

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0001554

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

XANTHOSINE-5-PHOSPHATE

BiGG ID

35623

Wikipedia Link

Xanthosine monophosphate

METLIN ID

Not Available

PubChem Compound

73323

PDB ID

Not Available

ChEBI ID

15652

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Hedstrom L: IMP dehydrogenase: mechanism of action and inhibition. Curr Med Chem. 1999 Jul;6(7):545-60. [PubMed:10390600 ]
Jayaram HN, Cooney DA, Grusch M, Krupitza G: Consequences of IMP dehydrogenase inhibition, and its relationship to cancer and apoptosis. Curr Med Chem. 1999 Jul;6(7):561-74. [PubMed:10390601 ]
Franchetti P, Grifantini M: Nucleoside and non-nucleoside IMP dehydrogenase inhibitors as antitumor and antiviral agents. Curr Med Chem. 1999 Jul;6(7):599-614. [PubMed:10390603 ]
Minakawa N, Matsuda A: Mechanism-based design of inosine 5-monophosphate dehydrogenase inhibitors: synthesis and biological activities of 5-ethynyl-1-beta-D-ribofuranosylimidazole-4-carboxamide (EICAR) and its derivatives. Curr Med Chem. 1999 Jul;6(7):615-28. [PubMed:10390604 ]
Pitera JW, Munagala NR, Wang CC, Kollman PA: Understanding substrate specificity in human and parasite phosphoribosyltransferases through calculation and experiment. Biochemistry. 1999 Aug 10;38(32):10298-306. doi: 10.1021/bi990250w. [PubMed:10441123 ]
Heroux A, White EL, Ross LJ, Borhani DW: Crystal structures of the Toxoplasma gondii hypoxanthine-guanine phosphoribosyltransferase-GMP and -IMP complexes: comparison of purine binding interactions with the XMP complex. Biochemistry. 1999 Nov 2;38(44):14485-94. doi: 10.1021/bi990507q. [PubMed:10545170 ]
Heroux A, White EL, Ross LJ, Davis RL, Borhani DW: Crystal structure of Toxoplasma gondii hypoxanthine-guanine phosphoribosyltransferase with XMP, pyrophosphate, and two Mg(2+) ions bound: insights into the catalytic mechanism. Biochemistry. 1999 Nov 2;38(44):14495-506. doi: 10.1021/bi990508i. [PubMed:10545171 ]
Digits JA, Hedstrom L: Species-specific inhibition of inosine 5'-monophosphate dehydrogenase by mycophenolic acid. Biochemistry. 1999 Nov 16;38(46):15388-97. doi: 10.1021/bi991558q. [PubMed:10563825 ]
Digits JA, Hedstrom L: Drug selectivity is determined by coupling across the NAD+ site of IMP dehydrogenase. Biochemistry. 2000 Feb 22;39(7):1771-7. doi: 10.1021/bi992288e. [PubMed:10677226 ]
Markland W, McQuaid TJ, Jain J, Kwong AD: Broad-spectrum antiviral activity of the IMP dehydrogenase inhibitor VX-497: a comparison with ribavirin and demonstration of antiviral additivity with alpha interferon. Antimicrob Agents Chemother. 2000 Apr;44(4):859-66. doi: 10.1128/AAC.44.4.859-866.2000. [PubMed:10722482 ]
McMillan FM, Cahoon M, White A, Hedstrom L, Petsko GA, Ringe D: Crystal structure at 2.4 A resolution of Borrelia burgdorferi inosine 5'-monophosphate dehydrogenase: evidence of a substrate-induced hinged-lid motion by loop 6. Biochemistry. 2000 Apr 18;39(15):4533-42. doi: 10.1021/bi992645l. [PubMed:10758003 ]
Albrecht W, Storck M, Pfetsch E, Martin W, Abendroth D: Development and application of a high-performance liquid chromatography-based assay for determination of the activity of inosine 5'-monophosphate dehydrogenase in whole blood and isolated mononuclear cells. Ther Drug Monit. 2000 Jun;22(3):283-94. doi: 10.1097/00007691-200006000-00009. [PubMed:10850395 ]
Sintchak MD, Nimmesgern E: The structure of inosine 5'-monophosphate dehydrogenase and the design of novel inhibitors. Immunopharmacology. 2000 May;47(2-3):163-84. doi: 10.1016/s0162-3109(00)00193-4. [PubMed:10878288 ]
Wall M, Shim JH, Benkovic SJ: Human AICAR transformylase: role of the 4-carboxamide of AICAR in binding and catalysis. Biochemistry. 2000 Sep 19;39(37):11303-11. doi: 10.1021/bi0007268. [PubMed:10985775 ]
Frueh FW, Hayashibara KC, Brown PO, Whitlock JP Jr: Use of cDNA microarrays to analyze dioxin-induced changes in human liver gene expression. Toxicol Lett. 2001 Jul 6;122(3):189-203. doi: 10.1016/s0378-4274(01)00364-2. [PubMed:11489354 ]
Glander P, Braun KP, Hambach P, Bauer S, Mai I, Roots I, Waiser J, Fritsche L, Neumayer HH, Budde K: Non-radioactive determination of inosine 5'-monophosphate dehydro-genase (IMPDH) in peripheral mononuclear cells. Clin Biochem. 2001 Oct;34(7):543-9. doi: 10.1016/s0009-9120(01)00267-3. [PubMed:11738390 ]
Rauniyar RK, Suzuma K, King AL, Aiello LP, King GL: Differential effects of bactericidal/permeability-increasing protein (BPI) analogues on retinal neovascularization and retinal pericyte growth. Invest Ophthalmol Vis Sci. 2002 Feb;43(2):503-9. [PubMed:11818397 ]
Daxecker H, Raab M, Muller MM: Influence of mycophenolic acid on inosine 5'-monophosphate dehydrogenase activity in human peripheral blood mononuclear cells. Clin Chim Acta. 2002 Apr;318(1-2):71-7. doi: 10.1016/s0009-8981(01)00801-4. [PubMed:11880114 ]
Stoychev G, Kierdaszuk B, Shugar D: Xanthosine and xanthine. Substrate properties with purine nucleoside phosphorylases, and relevance to other enzyme systems. Eur J Biochem. 2002 Aug;269(16):4048-57. doi: 10.1046/j.1432-1033.2002.03097.x. [PubMed:12180982 ]
Prosise GL, Luecke H: Crystal structures of Tritrichomonasfoetus inosine monophosphate dehydrogenase in complex with substrate, cofactor and analogs: a structural basis for the random-in ordered-out kinetic mechanism. J Mol Biol. 2003 Feb 14;326(2):517-27. doi: 10.1016/s0022-2836(02)01383-9. [PubMed:12559919 ]
Wolan DW, Cheong CG, Greasley SE, Wilson IA: Structural insights into the human and avian IMP cyclohydrolase mechanism via crystal structures with the bound XMP inhibitor. Biochemistry. 2004 Feb 10;43(5):1171-83. doi: 10.1021/bi030162i. [PubMed:14756553 ]
Barsotti C, Pesi R, Giannecchini M, Ipata PL: Evidence for the involvement of cytosolic 5'-nucleotidase (cN-II) in the synthesis of guanine nucleotides from xanthosine. J Biol Chem. 2005 Apr 8;280(14):13465-9. doi: 10.1074/jbc.M413347200. Epub 2005 Feb 6. [PubMed:15699053 ]
Khalil PN, Erb N, Khalil MN, Escherich G, Janka-Schaub GE: Validation and application of a high-performance liquid chromatographic-based assay for determination of the inosine 5'-monophosphate dehydrogenase activity in erythrocytes. J Chromatogr B Analyt Technol Biomed Life Sci. 2006 Sep 14;842(1):1-7. doi: 10.1016/j.jchromb.2006.04.040. Epub 2006 May 24. [PubMed:16725387 ]
Vethe NT, Bergan S: Determination of inosine monophosphate dehydrogenase activity in human CD4+ cells isolated from whole blood during mycophenolic acid therapy. Ther Drug Monit. 2006 Oct;28(5):608-13. doi: 10.1097/01.ftd.0000245680.38143.ca. [PubMed:17038874 ]

Showing metabocard for Xanthylic acid (MMDBc0029670)

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