MiMeDB: Showing metabocard for Inosinic acid (MMDBc0029786)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:41:37 UTC

Update Date

2022-08-31 17:17:02 UTC

Metabolite ID

MMDBc0029786

Metabolite Identification

Common Name

Inosinic acid

Description

Inosinic acid is a purine nucleotide which has hypoxanthine as the base and one phosphate group esterified to the sugar moiety. It is formed by the deamination of AMP and when hydrolysed produces inosine. Inosinic acid is the ribonucleotide of hypoxanthine and is the first compound formed during the synthesis of purine. (Wikipedia )

Structure

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

HMDB0000175
     RDKit          3D
Inosinic acid
 36 38  0  0  0  0  0  0  0  0999 V2000
   -3.9872    2.0678    3.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833    1.3373    2.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464    1.0163    1.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    0.2370    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847   -0.2360   -0.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    0.0505    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    0.8613    1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.9949    2.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074    0.3180    1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -0.2691    0.4377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -1.0795   -0.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6068   -1.6795   -0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388   -1.3127   -0.9841 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4513   -0.1637   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -0.4675    0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    0.8235    1.3369 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1262    1.8872    0.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421    0.2572    1.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299    1.5283    2.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -1.0251   -2.2964 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5558   -2.2428   -2.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   -0.2824   -1.8393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2380   -0.4245   -2.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841    1.3863    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823   -0.0016   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    0.2984    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424   -1.9057   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557   -2.1707   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944   -0.0115   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.7794   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   -0.7207    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    2.2542    3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027   -0.4449   -2.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -2.1583   -3.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    0.7808   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -0.2822   -3.6937 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 13 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  7  2  1  0
 22 11  1  0
 10  6  1  0
  3 24  1  0
  4 25  1  0
  9 26  1  0
 11 27  1  6
 13 28  1  6
 14 29  1  0
 14 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  6
 21 34  1  0
 22 35  1  1
 23 36  1  0
M  END


  Mrv1652309032023552D          

 23 25  0  0  1  0            999 V2000
    1.8525    0.5018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -0.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3355    1.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    0.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622   -0.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -1.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8563    1.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -0.6904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1547   -1.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4714   -2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    1.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434    2.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -2.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904   -0.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -0.8074    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -0.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    0.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204   -1.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029786

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
GRSZFWQUAKGDAV-KQYNXXCUSA-N

> <FORMULA>
C10H13N4O8P

> <MOLECULAR_WEIGHT>
348.206

> <EXACT_MASS>
348.047099924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.135959208343497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.9301069498914787

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.249624704050114

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3141661584846132

> <JCHEM_PKA_STRONGEST_BASIC>
0.4945966303048358

> <JCHEM_POLAR_SURFACE_AREA>
175.73

> <JCHEM_REFRACTIVITY>
72.20469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inosine-5'-monophosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000175
     RDKit          3D
Inosinic acid
 36 38  0  0  0  0  0  0  0  0999 V2000
   -3.9872    2.0678    3.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833    1.3373    2.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464    1.0163    1.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    0.2370    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847   -0.2360   -0.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    0.0505    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    0.8613    1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.9949    2.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074    0.3180    1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -0.2691    0.4377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -1.0795   -0.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6068   -1.6795   -0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388   -1.3127   -0.9841 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4513   -0.1637   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -0.4675    0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    0.8235    1.3369 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1262    1.8872    0.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421    0.2572    1.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299    1.5283    2.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -1.0251   -2.2964 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5558   -2.2428   -2.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   -0.2824   -1.8393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2380   -0.4245   -2.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841    1.3863    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823   -0.0016   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    0.2984    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424   -1.9057   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557   -2.1707   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944   -0.0115   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.7794   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   -0.7207    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    2.2542    3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027   -0.4449   -2.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -2.1583   -3.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    0.7808   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -0.2822   -3.6937 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 13 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  7  2  1  0
 22 11  1  0
 10  6  1  0
  3 24  1  0
  4 25  1  0
  9 26  1  0
 11 27  1  6
 13 28  1  6
 14 29  1  0
 14 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  6
 21 34  1  0
 22 35  1  1
 23 36  1  0
M  END

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  N   UNK     0       3.458   0.937   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.986   1.401   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.303  -1.317   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.360   2.169   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.986   2.951   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.648   0.620   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       1.049  -0.394   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.838  -2.747   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.465   3.430   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.648   3.719   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.683   1.401   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.204  -1.289   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.289  -2.747   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.747  -3.986   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.683   2.951   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       0.641   5.254   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.641  -0.831   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.592  -4.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.782  -1.507   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      -4.324  -1.507   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      -5.853  -1.507   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.324   0.028   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.331  -3.036   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10    9                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3   13   14                                                  
CONECT    9    4    5                                                       
CONECT   10    5   15   16                                                  
CONECT   11    6   15                                                       
CONECT   12    7   17   13                                                  
CONECT   13    8   18   12                                                  
CONECT   14    8                                                            
CONECT   15   10   11                                                       
CONECT   16   10                                                            
CONECT   17   12   19                                                       
CONECT   18   13                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0000175
HETATM    1  O1  UNL     1      -3.987   2.068   3.087  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.883   1.337   2.063  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.946   1.016   1.334  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.786   0.237   0.254  1.00  0.00           C  
HETATM    5  N2  UNL     1      -3.585  -0.236  -0.124  1.00  0.00           N  
HETATM    6  C3  UNL     1      -2.468   0.050   0.569  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.627   0.861   1.695  1.00  0.00           C  
HETATM    8  N3  UNL     1      -1.392   0.995   2.199  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.507   0.318   1.448  1.00  0.00           C  
HETATM   10  N4  UNL     1      -1.168  -0.269   0.438  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.553  -1.080  -0.573  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.607  -1.679  -0.170  1.00  0.00           O  
HETATM   13  C7  UNL     1       1.639  -1.313  -0.984  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.451  -0.164  -0.480  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.020  -0.467   0.753  1.00  0.00           O  
HETATM   16  P1  UNL     1       3.943   0.824   1.337  1.00  0.00           P  
HETATM   17  O4  UNL     1       4.126   1.887   0.283  1.00  0.00           O  
HETATM   18  O5  UNL     1       5.442   0.257   1.874  1.00  0.00           O  
HETATM   19  O6  UNL     1       3.130   1.528   2.657  1.00  0.00           O  
HETATM   20  C9  UNL     1       0.989  -1.025  -2.296  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.556  -2.243  -2.834  1.00  0.00           O  
HETATM   22  C10 UNL     1      -0.251  -0.282  -1.839  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.238  -0.425  -2.793  1.00  0.00           O  
HETATM   24  H1  UNL     1      -5.884   1.386   1.629  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.682  -0.002  -0.315  1.00  0.00           H  
HETATM   26  H3  UNL     1       0.550   0.298   1.686  1.00  0.00           H  
HETATM   27  H4  UNL     1      -1.242  -1.906  -0.920  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.356  -2.171  -1.138  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.294  -0.011  -1.189  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.895   0.779  -0.413  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.534  -0.721   1.776  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.702   2.254   3.021  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.603  -0.445  -2.994  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.208  -2.158  -3.738  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.035   0.781  -1.612  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.810  -0.282  -3.694  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4   24
CONECT    4    5    5   25
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   26
CONECT   10   11
CONECT   11   12   22   27
CONECT   12   13
CONECT   13   14   20   28
CONECT   14   15   29   30
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   31
CONECT   19   32
CONECT   20   21   22   33
CONECT   21   34
CONECT   22   23   35
CONECT   23   36
END

HMDB0000175
     RDKit          3D
Inosinic acid
 36 38  0  0  0  0  0  0  0  0999 V2000
   -3.9872    2.0678    3.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833    1.3373    2.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464    1.0163    1.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    0.2370    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847   -0.2360   -0.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    0.0505    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    0.8613    1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.9949    2.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074    0.3180    1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -0.2691    0.4377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -1.0795   -0.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6068   -1.6795   -0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388   -1.3127   -0.9841 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4513   -0.1637   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -0.4675    0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    0.8235    1.3369 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1262    1.8872    0.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421    0.2572    1.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299    1.5283    2.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -1.0251   -2.2964 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5558   -2.2428   -2.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   -0.2824   -1.8393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2380   -0.4245   -2.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841    1.3863    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823   -0.0016   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    0.2984    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424   -1.9057   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557   -2.1707   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944   -0.0115   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.7794   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   -0.7207    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    2.2542    3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027   -0.4449   -2.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -2.1583   -3.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    0.7808   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -0.2822   -3.6937 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 13 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  7  2  1  0
 22 11  1  0
 10  6  1  0
  3 24  1  0
  4 25  1  0
  9 26  1  0
 11 27  1  6
 13 28  1  6
 14 29  1  0
 14 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  6
 21 34  1  0
 22 35  1  1
 23 36  1  0
M  END

Synonyms

Value	Source
2'-Inosine-5'-monophosphate	ChEBI
5'-IMP	ChEBI
5'-Inosinate	ChEBI
5'-Inosine monophosphate	ChEBI
5'-Inosinic acid	ChEBI
Hypoxanthosine 5'-monophosphate	ChEBI
Inosine 5'-monophosphate	ChEBI
Inosine 5'-phosphate	ChEBI
Inosine monophosphate	ChEBI
Ribosylhypoxanthine monophosphate	ChEBI
2'-Inosine-5'-monophosphoric acid	Generator
5'-Inosine monophosphoric acid	Generator
Hypoxanthosine 5'-monophosphoric acid	Generator
Inosine 5'-monophosphoric acid	Generator
Inosine 5'-phosphoric acid	Generator
Inosine monophosphoric acid	Generator
Ribosylhypoxanthine monophosphoric acid	Generator
Inosinate	Generator
IMP	HMDB
Inosine-5'-monophosphate	HMDB
Inosinic acids	HMDB
Inosinate, sodium	HMDB
monoPhosphate, inosine	HMDB
monoPhosphate, ribosylhypoxanthine	HMDB
Sodium inosinate	HMDB
Acid, inosinic	HMDB
Acids, inosinic	HMDB

Molecular Formula

C₁₀H₁₃N₄O₈P

Average Mass

348.206

Monoisotopic Mass

348.047099924

IUPAC Name

{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid

Traditional Name

inosine-5'-monophosphate

CAS Registry Number

131-99-7

SMILES

O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O

InChI Identifier

InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChI Key

GRSZFWQUAKGDAV-KQYNXXCUSA-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
6-oxopurine
Hypoxanthine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Pyrimidone
Monoalkyl phosphate
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Tetrahydrofuran
Vinylogous amide
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
1,2-diol
Lactam
Organoheterocyclic compound
Azacycle
Oxacycle
Alcohol
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

purine ribonucleoside 5'-monophosphate (CHEBI:17202 )
inosine phosphate (CHEBI:17202 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.05 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.9	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.31	ChemAxon
pKa (Strongest Basic)	0.49	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	175.73 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.2 m³·mol⁻¹	ChemAxon
Polarizability	29.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (5 TMS)	splash10-014i-1952000000-fd534f438bc14efb9a2c	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-014i-1952000000-fd534f438bc14efb9a2c	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0952000000-240bf898db7f932db317	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9703000000-f104482957f10e79ed31	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-01ot-9412200000-ce06d9df7a1b1e9f6bf7	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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-000i-0900000000-a46a4af4f25c710c773b	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-000i-1900000000-e3960644419fb73668b1	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0fb9-2983200000-58dfb3434545241ee7b6	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-000i-1900000000-d9a723b143b346290896	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-002b-9203000000-e2ceede282569ac77de5	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-002b-9203000000-e2ceede282569ac77de5	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-1900000000-d9a723b143b346290896	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-2009000000-fd4ac18ae0dd374e6ff5	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004j-9201000000-349e076b55d7b34813f1	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-7d260970c5fd63733d68	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-29a9853c167178a536ca	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-d15c645092c15796fecf	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-1920000000-cce3d9b2f5486a013f43	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-123dc62f6eec7f2a443a	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-74854877c4d899dd1cbf	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-1910000000-92a97d045ff5a88d7fef	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-780ab0f4378101c42e44	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2900000000-ccbd03a9087207ab2a25	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1900000000-69d1aff415931bcc4325	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0914000000-12233517e0b50e335442	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-001099c1a6404d88af4b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p9-1900000000-3434d7718750395042e3	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002k-6709000000-382b74c195ae8ed61127	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-8900000000-b96f15a308f90974b444	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-15137ad005d3cad1a603	2016-09-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
2D NMR	[¹H, ¹H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)		2012-12-04	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Mitochondria

Biospecimen Locations

All Tissues
Blood
Cellular Cytoplasm
Cerebrospinal Fluid (CSF)
Feces

Tissue Locations

All Tissues

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
MMDBp0191757	Ectonucleoside triphosphate diphosphohydrolase 1	Unknown	P49961	Homo sapiens
MMDBp0191758	Soluble calcium-activated nucleotidase 1	Unknown	Q8WVQ1	Homo sapiens
MMDBp0191759	Ectonucleoside triphosphate diphosphohydrolase 3	Unknown	O75355	Homo sapiens
MMDBp0192037	Glycogen phosphorylase, liver form	Enzyme	P06737	Homo sapiens
MMDBp0192040	Glycogen phosphorylase, muscle form	Enzyme	P11217	Homo sapiens
MMDBp0192042	Glycogen phosphorylase, brain form	Enzyme	P11216	Homo sapiens
MMDBp0192097	Inosine triphosphate pyrophosphatase	Unknown	Q9BY32	Homo sapiens
MMDBp0192133	Hypoxanthine-guanine phosphoribosyltransferase	Unknown	P00492	Homo sapiens
MMDBp0192239	AMP deaminase 3	Enzyme	Q01432	Homo sapiens
MMDBp0192241	AMP deaminase 2	Enzyme	Q01433	Homo sapiens
MMDBp0192298	AMP deaminase 1	Enzyme	P23109	Homo sapiens
MMDBp0192317	GMP reductase 2	Enzyme	Q9P2T1	Homo sapiens
MMDBp0192324	GMP reductase 1	Enzyme	P36959	Homo sapiens
MMDBp0192495	Ectonucleoside triphosphate diphosphohydrolase 4	Unknown	Q9Y227	Homo sapiens
MMDBp0192496	Ectonucleoside triphosphate diphosphohydrolase 6	Unknown	O75354	Homo sapiens
MMDBp0192497	Ectonucleoside triphosphate diphosphohydrolase 5	Unknown	O75356	Homo sapiens
MMDBp0192498	Adenylosuccinate synthetase isozyme 2	Unknown	P30520	Homo sapiens
MMDBp0192499	Inosine-5'-monophosphate dehydrogenase 2	Unknown	P12268	Homo sapiens
MMDBp0192500	Bifunctional purine biosynthesis protein PURH	Enzyme	P31939	Homo sapiens
MMDBp0192501	Inosine-5'-monophosphate dehydrogenase 1	Unknown	P20839	Homo sapiens
MMDBp0192502	Adenylosuccinate synthetase isozyme 1	Unknown	Q8N142	Homo sapiens
MMDBp0193860	Cytosolic 5'-nucleotidase 3	Enzyme	Q9H0P0	Homo sapiens
MMDBp0193868	ENTPD4 protein	Enzyme	Q8NE73	Homo sapiens
MMDBp0193932	Cytosolic purine 5'-nucleotidase	Unknown	P49902	Homo sapiens
MMDBp0194183	Inosine-5'-monophosphate dehydrogenase	Enzyme	A4D0Z6	Homo sapiens
MMDBp0194442	Ectonucleoside triphosphate diphosphohydrolase 8	Unknown	Q5MY95	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000302	Adenosine monophosphate	Inosinic acid	Not Available	Adenosine Monophosphate Deaminase	VMH	1400401 2345176
MMDBr0001508	Adenosine triphosphate	ADP	Not Available	Insosine Kinase, Mitochondrial	VMH	30371894
MMDBr0001724	Water	Hydrogen Ion	Calcium activated nucleotidase 1	Nucleoside-Diphosphatase (IDP), Extracellular	VMH	30371894
MMDBr0001803	Water	Hydrogen Ion	Inosine triphosphatase (nucleoside triphosphate pyrophosphatase)	Nucleoside Triphosphate Pyrophosphorylase (ITP)	VMH	30371894
MMDBr0002499	Inosinic acid	Guanosine monophosphate	Guanosine monophosphate reductase	NADH:Guanosine-5-Phosphate Oxidoreductase (Deaminating)	VMH	12009299 12669231
MMDBr0005490	Adenosine triphosphate	ADP	Not Available	Insosine Kinase	VMH	30371894
MMDBr0005599	Inosinic acid	Inosinic acid	Not Available	Transport of IMP	VMH	30371894
MMDBr0007251	L-Aspartic acid	Adenylsuccinic acid	Not Available	Adenylosuccinate Synthase	VMH	30371894
MMDBr0007456	Guanosine monophosphate	Inosinic acid	Not Available	GMP Reductase	VMH	30371894
MMDBr0007470	Water	Hydrogen Ion	Not Available	IMP Dehydrogenase	VMH	30371894
MMDBr0007645	Water	Inosine	Not Available	5'-Nucleotidase (IMP)	VMH	30371894
MMDBr0007871	Hypoxanthine	Inosinic acid	Not Available	Hypoxanthine Phosphoribosyltransferase (Hypoxanthine)	VMH	30371894
MMDBr0007879	Water	Phosphoribosyl formamidocarboxamide	Not Available	IMP Cyclohydrolase	VMH	30371894
MMDBr0013034	Water	Hydrogen Ion	Inosine-5'-monophosphate dehydrogenase	Dehydrogenation	RHEA	34755880
MMDBr0013352	Adenosine monophosphate	Inosinic acid	AMP deaminase	Deamination	RHEA	34755880
MMDBr0013353	Adenosine monophosphate	Inosinic acid	AMP deaminase	Deamination	RHEA	34755880
MMDBr0013458	Guanosine triphosphate	Guanosine diphosphate	Adenylosuccinate synthetase	Synthesis	RHEA	34755880
MMDBr0013627	Inosinic acid	GMP	GMP reductase	Reduction	RHEA	34755880
MMDBr0013708	diphosphate	Phosphoribosyl pyrophosphate	Hypoxanthine-guanine phosphoribosyltransferase	Transfer of phosphoribosyl group; Synthesis	RHEA	34755880
MMDBr0013709	Phosphoribosyl pyrophosphate	diphosphate	Hypoxanthine-guanine phosphoribosyltransferase	Transfer of a ribosyl group	RHEA	34755880
MMDBr0013770	Water	Phosphoribosyl formamidocarboxamide	Bifunctional purine biosynthesis protein PurH	Hydrolysis; Synthesis	RHEA	34755880
MMDBr0013995	Water	D-Ribose-5-phosphate	Pyrimidine/purine nucleotide 5'-monophosphate nucleosidase	Hydrolysis of a nucleotide	RHEA	34755880
MMDBr0014074	Adenosine triphosphate	ADP	Guanosine-inosine kinase	Phosphorylation	RHEA	34755880
MMDBr0014075	Adenosine triphosphate	ADP	Guanosine-inosine kinase	Phosphorylation	RHEA	34755880
MMDBr0014724	Water	Inosine	IMP-specific 5'-nucleotidase 1	Hydrolysis of nucleotide	RHEA	34755880
MMDBr0014909	Water	diphosphate	Inosine triphosphate pyrophosphatase	Dephosphorylation	RHEA	34755880
MMDBr0014910	Water	diphosphate	Inosine triphosphate pyrophosphatase	Dephosphorylation	RHEA	34755880
MMDBr0018110	L-Aspartic acid	Guanosine diphosphate	Adenylosuccinate synthetase	Synthesis	PathBank	31602464
MMDBr0018515	FAICAR	Water	Bifunctional purine biosynthesis protein PurH	Synthesis	PathBank	31602464
MMDBr0018516	Water	Hydrogen Ion	Inosine-5'-monophosphate dehydrogenase	Dehydrogenation	PathBank	31602464
MMDBr0018517	L-Aspartic acid	Hydrogen Ion	Adenylosuccinate synthetase	Synthesis	PathBank	31602464
MMDBr0019303	Hypoxanthine	Inosinic acid	Xanthine-guanine phosphoribosyltransferase	Transfer of a ribosyl group	PathBank	31602464
MMDBr0019304	Inosine	Hydrogen Ion	Guanosine-inosine kinase	Phosphorylation	PathBank	31602464
MMDBr0019844	FAICAR	Water	Not Available		PathBank	31602464
MMDBr0019845	Water	Hydrogen Ion	Putative inosine-5'-monophosphate dehydrogenase 1	Dehydrogenation	PathBank	31602464
MMDBr0019846	L-Aspartic acid	Hydrogen Ion	Not Available		PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Febrile seizures	Error	Association	Human Cerebrospinal Fluid (CSF)	HMDB	11102727

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	554	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; Human subgingival plaque; Chicken ; Cattle ; Human saliva; Rat ; Turkey ; Sheep ; Dog ; Lion ; River trout	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	508	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; Catfish	Metabolic reconstruction
Bacteria	Actinobacteria	176	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	18	Human feces; Human ; Relapsing fever tick ; Pig	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	21	Human feces; Human ; Human mucosa; Human supragingival plaque; Human urine; Human saliva; Human subgingival plaque	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	12	Human feces; Goat ; Human	Metabolic reconstruction
Bacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Aquificae	4
Eukaryota/Fungi	Ascomycota	63	Human feces; Human saliva; Human supragingival plaque	Unknown
Bacteria	Chlorobi	11
Eukaryota/Fungi	Basidiomycota	7
Archaea/Archaea	Euryarchaeota	53		Metabolic reconstruction
Archaea/Archaea	Korarchaeota	1
Archaea/Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Cyanobacteria	35	Human
Bacteria	Chloroflexi	5
Bacteria	Deinococcus-thermus	5
Bacteria/NULL	Proteobacteria	2	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; Human subgingival plaque; Chicken ; Cattle ; Human saliva; Rat ; Turkey ; Sheep ; Dog ; Lion ; River trout	Unknown; Metabolic reconstruction
Bacteria	Elusimicrobia	2
Bacteria	Thermotogae	7
Bacteria	Acidobacteria	3
Archaea	nah	1
Bacteria	nah	1
Bacteria	Nitrospirae	1
Eukaryota/Fungi	Chytridiomycota	1
Eukaryota/Fungi	Microsporidia	2
Bacteria	Chlamydiae	10	Human ; Sheep ; Cat
Bacteria	Dictyoglomi	1
Archaea/Archaea	Crenarchaeota	3		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal		Eucheuma	FooDB	31437929
Animal		Saccharina japonica	FooDB	31437929
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	Milk	Bos taurus	FooDB	31437929
Animal		Myoxocephalus	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		Theobroma grandiflorum	FooDB	31437929
Plant		Vaccinium reticulatum	FooDB	31437929
Plant		Solanum quitoense	FooDB	31437929
Plant		Ginkgo biloba	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
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		Psidium guajava	FooDB	31437929
Plant		Olea europaea	FooDB	31437929
Plant		Sambucus	FooDB	31437929
Plant		Pinus	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		Raphanus sativus	FooDB	31437929
Plant		Vigna radiata	FooDB	31437929
Plant		Borago officinalis	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		Mentha spicata	FooDB	31437929
Plant		Cucurbita pepo var. clypeata	FooDB	31437929
Plant		Helianthus annuus	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		Ribes nigrum	FooDB	31437929
Plant		Zingiber officinale	FooDB	31437929
Plant		Mangifera indica	FooDB	31437929
Plant		Petroselinum crispum	FooDB	31437929
Plant		Chamaemelum nobile	FooDB	31437929
Plant		Illicium verum	FooDB	31437929
Plant		Laurus nobilis	FooDB	31437929
Plant			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			FooDB	31437929
Plant		Phoenix dactylifera	FooDB	31437929
Plant		Vaccinium macrocarpon	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			FooDB	31437929
Plant		Nephelium lappaceum	FooDB	31437929
Plant		Myrica	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		Malus pumila	FooDB	31437929
Plant		Vitellaria paradoxa	FooDB	31437929
Plant		Pangium edule	FooDB	31437929
Plant		Allium	FooDB	31437929
Plant		Brassica oleracea var. viridis	FooDB	31437929
Plant		Punica granatum	FooDB	31437929
Plant		Agave	FooDB	31437929
Plant			FooDB	31437929
Plant		Hedysarum alpinum	FooDB	31437929
Plant		Diospyros	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		Petasites japonicus	FooDB	31437929
Plant		Gaylussacia baccata	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

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
Human Cerebrospinal fluid (csf)	Detected and Quantified	2.31		0.00	41.40	uM	Adult (>18 years old)	Both	Simple febrile seizures	HMDB	11102727
Human Cerebrospinal fluid (csf)	Detected and Quantified	2.48		0.00 +/	27.20	uM	Adult (>18 years old)	Both	Complex febrile seizures	HMDB	11102727
Human Cellular cytoplasm	Detected and Quantified	10				uM	Adult (>18 years old)	Both	Normal	HMDB	15882454
Human Cerebrospinal fluid (csf)	Detected and Quantified	3.19		0.00 +/	19.70	uM	Adult (>18 years old)	Both	Normal	HMDB	11102727
Human Blood	Detected and Quantified	63.0	41.0			uM	Adult (>18 years old)	Both	Normal	HMDB	7877593
Human All tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified						Children (6 - 18 years old)	Not Specified	Normal	HMDB	27609529

External Links

HMDB ID

HMDB0000175

DrugBank ID

DB04566

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

17202

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bangsbo J, Gollnick PD, Graham TE, Juel C, Kiens B, Mizuno M, Saltin B: Anaerobic energy production and O2 deficit-debt relationship during exhaustive exercise in humans. J Physiol. 1990 Mar;422:539-59. doi: 10.1113/jphysiol.1990.sp018000. [PubMed:2352192 ]
Castro-Gago M, Cid E, Trabazo S, Pavon P, Camina F, Rodriguez-Segade S, Einis Punal J, Rodriguez-Nunez A: Cerebrospinal fluid purine metabolites and pyrimidine bases after brief febrile convulsions. Epilepsia. 1995 May;36(5):471-4. doi: 10.1111/j.1528-1157.1995.tb00488.x. [PubMed:7614924 ]
Rush JW, MacLean DA, Hultman E, Graham TE: Exercise causes branched-chain oxoacid dehydrogenase dephosphorylation but not AMP deaminase binding. J Appl Physiol (1985). 1995 Jun;78(6):2193-200. doi: 10.1152/jappl.1995.78.6.2193. [PubMed:7665417 ]
van Hall G, van der Vusse GJ, Soderlund K, Wagenmakers AJ: Deamination of amino acids as a source for ammonia production in human skeletal muscle during prolonged exercise. J Physiol. 1995 Nov 15;489 ( Pt 1):251-61. doi: 10.1113/jphysiol.1995.sp021047. [PubMed:8583409 ]
Allison AC, Eugui EM: Purine metabolism and immunosuppressive effects of mycophenolate mofetil (MMF). Clin Transplant. 1996 Feb;10(1 Pt 2):77-84. [PubMed:8680053 ]
Swart PJ, Beljaars E, Smit C, Pasma A, Schuitemaker H, Meijer DK: Comparative pharmacokinetic, immunologic and hematologic studies on the anti-HIV-1/2 compounds aconitylated and succinylated HSA. J Drug Target. 1996;4(2):109-16. doi: 10.3109/10611869609046269. [PubMed:8894971 ]
Pouw EM, Schols AM, van der Vusse GJ, Wouters EF: Elevated inosine monophosphate levels in resting muscle of patients with stable chronic obstructive pulmonary disease. Am J Respir Crit Care Med. 1998 Feb;157(2):453-7. doi: 10.1164/ajrccm.157.2.9608064. [PubMed:9476857 ]
Green HJ, Grant SM, Phillips SM, Enns DL, Tarnopolsky MA, Sutton JR: Reduced muscle lactate during prolonged exercise following induced plasma volume expansion. Can J Physiol Pharmacol. 1997 Dec;75(12):1280-6. [PubMed:9534937 ]
McConell G, Snow RJ, Proietto J, Hargreaves M: Muscle metabolism during prolonged exercise in humans: influence of carbohydrate availability. J Appl Physiol (1985). 1999 Sep;87(3):1083-6. doi: 10.1152/jappl.1999.87.3.1083. [PubMed:10484580 ]
McConell GK, Canny BJ, Daddo MC, Nance MJ, Snow RJ: Effect of carbohydrate ingestion on glucose kinetics and muscle metabolism during intense endurance exercise. J Appl Physiol (1985). 2000 Nov;89(5):1690-8. doi: 10.1152/jappl.2000.89.5.1690. [PubMed:11053315 ]
Rodriguez-Nunez A, Cid E, Rodriguez-Garcia J, Camina F, Rodriguez-Segade S, Castro-Gago M: Concentrations of nucleotides, nucleosides, purine bases, oxypurines, uric acid, and neuron-specific enolase in the cerebrospinal fluid of children with sepsis. J Child Neurol. 2001 Sep;16(9):704-6. doi: 10.1177/088307380101600918. [PubMed:11575617 ]
Scott GS, Spitsin SV, Kean RB, Mikheeva T, Koprowski H, Hooper DC: Therapeutic intervention in experimental allergic encephalomyelitis by administration of uric acid precursors. Proc Natl Acad Sci U S A. 2002 Dec 10;99(25):16303-8. doi: 10.1073/pnas.212645999. Epub 2002 Nov 25. [PubMed:12451183 ]
McCauley TG, Hamaguchi N, Stanton M: Aptamer-based biosensor arrays for detection and quantification of biological macromolecules. Anal Biochem. 2003 Aug 15;319(2):244-50. doi: 10.1016/s0003-2697(03)00297-5. [PubMed:12871718 ]
Nakayama Y, Kinoshita A, Tomita M: Dynamic simulation of red blood cell metabolism and its application to the analysis of a pathological condition. Theor Biol Med Model. 2005 May 9;2:18. doi: 10.1186/1742-4682-2-18. [PubMed:15882454 ]
Klupp J, Pfitzmann R, Langrehr JM, Neuhaus P: Indications of mycophenolate mofetil in liver transplantation. Transplantation. 2005 Sep 27;80(1 Suppl):S142-6. doi: 10.1097/01.tp.0000187133.53916.8f. [PubMed:16286893 ]
McConell GK, Shinewell J, Stephens TJ, Stathis CG, Canny BJ, Snow RJ: Creatine supplementation reduces muscle inosine monophosphate during endurance exercise in humans. Med Sci Sports Exerc. 2005 Dec;37(12):2054-61. doi: 10.1249/01.mss.0000179096.03129.a4. [PubMed:16331129 ]

Showing metabocard for Inosinic acid (MMDBc0029786)

MOL for #<Metabolite:0x00007f5a48a68868>

3D MOL for #<Metabolite:0x00007f5a48a68868>

3D SDF for #<Metabolite:0x00007f5a48a68868>

3D-SDF for #<Metabolite:0x00007f5a48a68868>

PDB for #<Metabolite:0x00007f5a48a68868>

3D PDB for #<Metabolite:0x00007f5a48a68868>

SMILES for #<Metabolite:0x00007f5a48a68868>

INCHI for #<Metabolite:0x00007f5a48a68868>

Structure for #<Metabolite:0x00007f5a48a68868>

3D Structure for #<Metabolite:0x00007f5a48a68868>