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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (31) Show 31 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:38:58 UTC

HMDB ID

HMDB0000175

Secondary Accession Numbers

HMDB00175

Metabolite Identification

Common Name

Inosinic acid

Description

Inosinic acid, also known as inosine monophosphate, IMP, 5'-inosinate or 5'-IMP, 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. IMP is also classified as a nucleotide (a nucleoside monophosphate). Inosinic acid exists in all living species, ranging from bacteria to plants to humans. IMP is widely used as a flavor enhancer. In the food industry it is known as E number reference E630. Inosinic acid can be converted into various salts including disodium inosinate (E631), dipotassium inosinate (E632), and calcium inosinate (E633). These three inosinate compounds are used as flavor enhancers for the basic taste umami. These inosinate salts are mostly used in soups, sauces, and seasonings for the intensification and balance of the flavor of meat. Inosinic acid is typically obtained from chicken byproducts or other meat industry waste. Inosinic acid or IMP is important in metabolism. It is the ribonucleotide of hypoxanthine and the first nucleotide formed during the synthesis of purine nucleotides. It can also be formed by the deamination of adenosine monophosphate by AMP deaminase. GMP is formed by the inosinate oxidation to xanthylate (XMP). Within humans, inosinic acid participates in a number of enzymatic reactions. In particular, inosinic acid can be converted into phosphoribosyl formamidocarboxamide; which is catalyzed by the bifunctional purine biosynthesis protein. In addition, inosinic acid can be converted into xanthylic acid; which is catalyzed by the enzyme inosine-5'-monophosphate dehydrogenase 1.

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>
HMDB0000175

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View NMR Assignments View Stereo Labels

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

Chemical Formula

C₁₀H₁₃N₄O₈P

Average Molecular Weight

348.206

Monoisotopic Molecular Weight

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 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	171.3	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000150
[M+H]+	Not Available	175.4	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000150

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	176.799	31661259
DarkChem	[M-H]-	169.488	31661259
AllCCS	[M+H]+	174.592	32859911
AllCCS	[M-H]-	169.333	32859911
DeepCCS	[M+H]+	159.056	30932474
DeepCCS	[M-H]-	156.66	30932474
DeepCCS	[M-2H]-	190.621	30932474
DeepCCS	[M+Na]+	165.222	30932474
AllCCS	[M+H]+	174.6	32859911
AllCCS	[M+H-H2O]+	171.7	32859911
AllCCS	[M+NH4]+	177.3	32859911
AllCCS	[M+Na]+	178.1	32859911
AllCCS	[M-H]-	169.3	32859911
AllCCS	[M+Na-2H]-	168.9	32859911
AllCCS	[M+HCOO]-	168.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Inosinic acid	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O	3950.7	Standard polar	33892256
Inosinic acid	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O	2016.7	Standard non polar	33892256
Inosinic acid	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O	3449.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Inosinic acid,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O	2828.4	Semi standard non polar	33892256
Inosinic acid,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C1N=C[NH]C2=O	2803.7	Semi standard non polar	33892256
Inosinic acid,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@H](O)[C@@H]1O	2972.8	Semi standard non polar	33892256
Inosinic acid,1TMS,isomer #4	C[Si](C)(C)N1C=NC2=C(N=CN2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C1=O	2958.2	Semi standard non polar	33892256
Inosinic acid,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O[Si](C)(C)C	2724.5	Semi standard non polar	33892256
Inosinic acid,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O	2903.1	Semi standard non polar	33892256
Inosinic acid,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@@H]1O	2890.9	Semi standard non polar	33892256
Inosinic acid,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C1N=C[NH]C2=O	2886.8	Semi standard non polar	33892256
Inosinic acid,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C1N=CN([Si](C)(C)C)C2=O	2873.1	Semi standard non polar	33892256
Inosinic acid,2TMS,isomer #6	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	2949.3	Semi standard non polar	33892256
Inosinic acid,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@H](O)[C@@H]1O	3022.7	Semi standard non polar	33892256
Inosinic acid,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O[Si](C)(C)C	2862.3	Semi standard non polar	33892256
Inosinic acid,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O[Si](C)(C)C	3269.0	Standard non polar	33892256
Inosinic acid,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O[Si](C)(C)C	4216.3	Standard polar	33892256
Inosinic acid,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@@H]1O[Si](C)(C)C	2853.7	Semi standard non polar	33892256
Inosinic acid,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@@H]1O[Si](C)(C)C	3314.7	Standard non polar	33892256
Inosinic acid,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@@H]1O[Si](C)(C)C	4596.7	Standard polar	33892256
Inosinic acid,3TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O	2908.2	Semi standard non polar	33892256
Inosinic acid,3TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O	3259.3	Standard non polar	33892256
Inosinic acid,3TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O	3956.1	Standard polar	33892256
Inosinic acid,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@@H]1O	2981.7	Semi standard non polar	33892256
Inosinic acid,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@@H]1O	3255.2	Standard non polar	33892256
Inosinic acid,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@@H]1O	4280.3	Standard polar	33892256
Inosinic acid,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C1N=C[NH]C2=O	2895.7	Semi standard non polar	33892256
Inosinic acid,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C1N=C[NH]C2=O	3265.1	Standard non polar	33892256
Inosinic acid,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C1N=C[NH]C2=O	3988.7	Standard polar	33892256
Inosinic acid,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C1N=CN([Si](C)(C)C)C2=O	2966.7	Semi standard non polar	33892256
Inosinic acid,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C1N=CN([Si](C)(C)C)C2=O	3256.6	Standard non polar	33892256
Inosinic acid,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C1N=CN([Si](C)(C)C)C2=O	4298.7	Standard polar	33892256
Inosinic acid,3TMS,isomer #7	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3030.7	Semi standard non polar	33892256
Inosinic acid,3TMS,isomer #7	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3252.7	Standard non polar	33892256
Inosinic acid,3TMS,isomer #7	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	4095.2	Standard polar	33892256
Inosinic acid,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O[Si](C)(C)C	2909.9	Semi standard non polar	33892256
Inosinic acid,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O[Si](C)(C)C	3254.5	Standard non polar	33892256
Inosinic acid,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O[Si](C)(C)C	3732.1	Standard polar	33892256
Inosinic acid,4TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@@H]1O[Si](C)(C)C	2985.7	Semi standard non polar	33892256
Inosinic acid,4TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@@H]1O[Si](C)(C)C	3229.6	Standard non polar	33892256
Inosinic acid,4TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@@H]1O[Si](C)(C)C	4023.0	Standard polar	33892256
Inosinic acid,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@@H]1O	3037.3	Semi standard non polar	33892256
Inosinic acid,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@@H]1O	3209.9	Standard non polar	33892256
Inosinic acid,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@@H]1O	3797.1	Standard polar	33892256
Inosinic acid,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C1N=CN([Si](C)(C)C)C2=O	3025.9	Semi standard non polar	33892256
Inosinic acid,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C1N=CN([Si](C)(C)C)C2=O	3220.3	Standard non polar	33892256
Inosinic acid,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C1N=CN([Si](C)(C)C)C2=O	3829.7	Standard polar	33892256
Inosinic acid,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@@H]1O[Si](C)(C)C	3049.1	Semi standard non polar	33892256
Inosinic acid,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@@H]1O[Si](C)(C)C	3176.7	Standard non polar	33892256
Inosinic acid,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)[C@@H]1O[Si](C)(C)C	3634.9	Standard polar	33892256
Inosinic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O	3100.0	Semi standard non polar	33892256
Inosinic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C1N=C[NH]C2=O	3079.8	Semi standard non polar	33892256
Inosinic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@H](O)[C@@H]1O	3209.9	Semi standard non polar	33892256
Inosinic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=NC2=C(N=CN2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C1=O	3232.5	Semi standard non polar	33892256
Inosinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3232.0	Semi standard non polar	33892256
Inosinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O	3340.2	Semi standard non polar	33892256
Inosinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)[C@@H]1O	3401.4	Semi standard non polar	33892256
Inosinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C1N=C[NH]C2=O	3324.6	Semi standard non polar	33892256
Inosinic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C1N=CN([Si](C)(C)C(C)(C)C)C2=O	3386.0	Semi standard non polar	33892256
Inosinic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3352.1	Semi standard non polar	33892256
Inosinic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)[C@H](O)[C@@H]1O	3473.8	Semi standard non polar	33892256
Inosinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3488.2	Semi standard non polar	33892256
Inosinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3827.2	Standard non polar	33892256
Inosinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	4327.5	Standard polar	33892256
Inosinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3555.5	Semi standard non polar	33892256
Inosinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3902.8	Standard non polar	33892256
Inosinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	4582.1	Standard polar	33892256
Inosinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O	3500.9	Semi standard non polar	33892256
Inosinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O	3787.4	Standard non polar	33892256
Inosinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O	4143.3	Standard polar	33892256
Inosinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)[C@@H]1O	3632.1	Semi standard non polar	33892256
Inosinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)[C@@H]1O	3826.8	Standard non polar	33892256
Inosinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)[C@@H]1O	4360.9	Standard polar	33892256
Inosinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C1N=C[NH]C2=O	3488.2	Semi standard non polar	33892256
Inosinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C1N=C[NH]C2=O	3792.1	Standard non polar	33892256
Inosinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C1N=C[NH]C2=O	4175.2	Standard polar	33892256
Inosinic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C1N=CN([Si](C)(C)C(C)(C)C)C2=O	3618.9	Semi standard non polar	33892256
Inosinic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C1N=CN([Si](C)(C)C(C)(C)C)C2=O	3829.6	Standard non polar	33892256
Inosinic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C1N=CN([Si](C)(C)C(C)(C)C)C2=O	4377.5	Standard polar	33892256
Inosinic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3643.2	Semi standard non polar	33892256
Inosinic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3781.2	Standard non polar	33892256
Inosinic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4244.9	Standard polar	33892256
Inosinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3674.1	Semi standard non polar	33892256
Inosinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3913.3	Standard non polar	33892256
Inosinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=C[NH]C3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3999.9	Standard polar	33892256
Inosinic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3795.2	Semi standard non polar	33892256
Inosinic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3943.0	Standard non polar	33892256
Inosinic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	4149.2	Standard polar	33892256
Inosinic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)[C@@H]1O	3810.8	Semi standard non polar	33892256
Inosinic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)[C@@H]1O	3890.1	Standard non polar	33892256
Inosinic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)[C@@H]1O	4018.2	Standard polar	33892256
Inosinic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C1N=CN([Si](C)(C)C(C)(C)C)C2=O	3798.8	Semi standard non polar	33892256
Inosinic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C1N=CN([Si](C)(C)C(C)(C)C)C2=O	3897.3	Standard non polar	33892256
Inosinic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C1N=CN([Si](C)(C)C(C)(C)C)C2=O	4048.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Inosinic acid GC-MS (5 TMS)	splash10-014i-1952000000-fd534f438bc14efb9a2c	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Inosinic acid GC-MS (Non-derivatized)	splash10-014i-1952000000-fd534f438bc14efb9a2c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Inosinic acid GC-EI-TOF (Non-derivatized)	splash10-014i-0952000000-240bf898db7f932db317	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9703000000-f104482957f10e79ed31	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (2 TMS) - 70eV, Positive	splash10-01ot-9412200000-ce06d9df7a1b1e9f6bf7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosinic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-000i-0900000000-a46a4af4f25c710c773b	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-000i-1900000000-e3960644419fb73668b1	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0fb9-2983200000-58dfb3434545241ee7b6	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOF	splash10-000i-1900000000-d9a723b143b346290896	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOF	splash10-002b-9203000000-e2ceede282569ac77de5	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid LC-ESI-QTOF , negative-QTOF	splash10-002b-9203000000-e2ceede282569ac77de5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid LC-ESI-QTOF , positive-QTOF	splash10-000i-1900000000-d9a723b143b346290896	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid 10V, Negative-QTOF	splash10-0002-2009000000-fd4ac18ae0dd374e6ff5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid 20V, Negative-QTOF	splash10-004j-9201000000-349e076b55d7b34813f1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid 10V, Positive-QTOF	splash10-000i-0900000000-7d260970c5fd63733d68	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid 40V, Positive-QTOF	splash10-000i-1900000000-29a9853c167178a536ca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid 40V, Negative-QTOF	splash10-004i-9200000000-d15c645092c15796fecf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid 35V, Positive-QTOF	splash10-000i-1920000000-cce3d9b2f5486a013f43	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid 40V, Positive-QTOF	splash10-000i-1900000000-123dc62f6eec7f2a443a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid 20V, Positive-QTOF	splash10-000i-1900000000-74854877c4d899dd1cbf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid 35V, Positive-QTOF	splash10-000i-1910000000-92a97d045ff5a88d7fef	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid 20V, Positive-QTOF	splash10-000i-0900000000-780ab0f4378101c42e44	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid 20V, Positive-QTOF	splash10-000i-2900000000-ccbd03a9087207ab2a25	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Inosinic acid 10V, Positive-QTOF	splash10-000i-1900000000-69d1aff415931bcc4325	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosinic acid 10V, Positive-QTOF	splash10-000i-0914000000-12233517e0b50e335442	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosinic acid 20V, Positive-QTOF	splash10-000i-0900000000-001099c1a6404d88af4b	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosinic acid 40V, Positive-QTOF	splash10-01p9-1900000000-3434d7718750395042e3	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosinic acid 10V, Negative-QTOF	splash10-002k-6709000000-382b74c195ae8ed61127	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosinic acid 20V, Negative-QTOF	splash10-002r-8900000000-b96f15a308f90974b444	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosinic acid 40V, Negative-QTOF	splash10-004i-9200000000-15137ad005d3cad1a603	2016-09-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-04	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Mitochondria

Biospecimen Locations

Blood
Cellular Cytoplasm
Cerebrospinal Fluid (CSF)
Feces

Tissue Locations

All Tissues

Pathways

Name	SMPDB/PathBank	KEGG
Purine metabolism	Not Available
Aspartate Metabolism
Canavan Disease		Not Available
Hypoacetylaspartia		Not Available
Adenosine Deaminase Deficiency		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	63.0 +/- 41.0 uM	Adult (>18 years old)	Both	Normal	7877593	details
Cellular Cytoplasm	Detected and Quantified	10 uM	Adult (>18 years old)	Both	Normal	15882454	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	3.19 (0.00 +/- 19.70) uM	Adult (>18 years old)	Both	Normal	11102727	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Normal	27609529	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Cerebrospinal Fluid (CSF)	Detected and Quantified	2.31(0.00-41.40) uM	Adult (>18 years old)	Both	Simple febrile seizures	11102727	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	2.48 (0.00 +/- 27.20) uM	Adult (>18 years old)	Both	Complex febrile seizures	11102727	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Crohns disease	27609529	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Ulcerative colitis	27609529	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Unclassified IBD	27609529	details

Associated Disorders and Diseases

Disease References

Febrile seizures
Rodriguez-Nunez A, Cid E, Rodriguez-Garcia J, Camina F, Rodriguez-Segade S, Castro-Gago M: Cerebrospinal fluid purine metabolite and neuron-specific enolase concentrations after febrile seizures. Brain Dev. 2000 Oct;22(7):427-31. [PubMed:11102727 ]
Crohn's disease
Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Ulcerative colitis
Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]

Associated OMIM IDs

604352 (Febrile seizures)
266600 (Crohn's disease)

External Links

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

VMH ID

IMP

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Park, Yeong Hun; Cho, Gwang Myeong; Baek, Min Ji; Hong, Guk Gi; Lee, Jin Nam. Method for preparing 5'-inosinic acid by using microbe capable of over-expressing purC gene. Repub. Korea (2007), 7pp.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

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. [PubMed:15882454 ]
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. [PubMed:16331129 ]
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. [PubMed:7614924 ]
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 ]
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. [PubMed:11575617 ]
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. [PubMed:9476857 ]
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 ]
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. [PubMed:8583409 ]
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. [PubMed:10484580 ]
Klupp J, Pfitzmann R, Langrehr JM, Neuhaus P: Indications of mycophenolate mofetil in liver transplantation. Transplantation. 2005 Sep 27;80(1 Suppl):S142-6. [PubMed:16286893 ]
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. [PubMed:2352192 ]
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. [PubMed:12871718 ]
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. [PubMed:7665417 ]
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. [PubMed:11053315 ]
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. [PubMed:8894971 ]
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. Epub 2002 Nov 25. [PubMed:12451183 ]

Only showing the first 10 proteins. There are 31 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 5'-nucleotidase

General function:: Involved in hydrolase activity
Specific function:: Hydrolyzes extracellular nucleotides into membrane permeable nucleosides.
Gene Name:: NT5E
Uniprot ID:: P21589
Molecular weight:: 57948.125

Reactions

Inosinic acid + Water → Inosine + Phosphate	details

Enzyme Details

2. Cytosolic 5'-nucleotidase 1B

General function:: Involved in nucleotide binding
Specific function:: Dephosphorylates the 5' and 2'(3')-phosphates of deoxyribonucleotides. Helps to regulate adenosine levels (By similarity).
Gene Name:: NT5C1B
Uniprot ID:: Q96P26
Molecular weight:: 68803.055

Reactions

Inosinic acid + Water → Inosine + Phosphate	details

Enzyme Details

3. Cytosolic 5'-nucleotidase 1A

General function:: Involved in nucleotide binding
Specific function:: Dephosphorylates the 5' and 2'(3')-phosphates of deoxyribonucleotides and has a broad substrate specificity. Helps to regulate adenosine levels in heart during ischemia and hypoxia.
Gene Name:: NT5C1A
Uniprot ID:: Q9BXI3
Molecular weight:: 41020.145

Reactions

Inosinic acid + Water → Inosine + Phosphate	details

Enzyme Details

4. 5'(3')-deoxyribonucleotidase, cytosolic type

General function:: Involved in metal ion binding
Specific function:: Dephosphorylates the 5' and 2'(3')-phosphates of deoxyribonucleotides, with a preference for dUMP and dTMP, intermediate activity towards dGMP, and low activity towards dCMP and dAMP.
Gene Name:: NT5C
Uniprot ID:: Q8TCD5
Molecular weight:: Not Available

Reactions

Inosinic acid + Water → Inosine + Phosphate	details

Enzyme Details

5. 5'(3')-deoxyribonucleotidase, mitochondrial

General function:: Involved in phosphatase activity
Specific function:: Dephosphorylates specifically the 5' and 2'(3')-phosphates of uracil and thymine deoxyribonucleotides, and so protects mitochondrial DNA replication from excess dTTP. Has only marginal activity towards dIMP and dGMP.
Gene Name:: NT5M
Uniprot ID:: Q9NPB1
Molecular weight:: Not Available

Reactions

Inosinic acid + Water → Inosine + Phosphate	details

Enzyme Details

6. Ectonucleoside triphosphate diphosphohydrolase 1

General function:: Involved in hydrolase activity
Specific function:: In the nervous system, could hydrolyze ATP and other nucleotides to regulate purinergic neurotransmission. Could also be implicated in the prevention of platelet aggregation by hydrolyzing platelet-activating ADP to AMP. Hydrolyzes ATP and ADP equally well.
Gene Name:: ENTPD1
Uniprot ID:: P49961
Molecular weight:: 58706.0

Reactions

IDP + Water → Inosinic acid + Phosphate	details

Enzyme Details

7. Soluble calcium-activated nucleotidase 1

General function:: Involved in calcium ion binding
Specific function:: Calcium-dependent nucleotidase with a preference for UDP. The order of activity with different substrates is UDP > GDP > UTP > GTP. Has very low activity towards ADP and even lower activity towards ATP. Does not hydrolyze AMP and GMP. Involved in proteoglycan synthesis.
Gene Name:: CANT1
Uniprot ID:: Q8WVQ1
Molecular weight:: 44839.24

Reactions

IDP + Water → Inosinic acid + Phosphate	details

Enzyme Details

8. Ectonucleoside triphosphate diphosphohydrolase 3

General function:: Involved in hydrolase activity
Specific function:: Has a threefold preference for the hydrolysis of ATP over ADP.
Gene Name:: ENTPD3
Uniprot ID:: O75355
Molecular weight:: 59104.76

Reactions

IDP + Water → Inosinic acid + Phosphate	details

Enzyme Details

9. Glycogen phosphorylase, liver form

General function:: Involved in phosphorylase activity
Specific function:: Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties.
Gene Name:: PYGL
Uniprot ID:: P06737
Molecular weight:: 93133.25

Enzyme Details

10. Glycogen phosphorylase, muscle form

General function:: Involved in phosphorylase activity
Specific function:: Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties.
Gene Name:: PYGM
Uniprot ID:: P11217
Molecular weight:: 87316.355

Only showing the first 10 proteins. There are 31 proteins in total.

Show all enzymes and transporters

Showing metabocard for Inosinic acid (HMDB0000175)

MOL for HMDB0000175 (Inosinic acid)

3D MOL for HMDB0000175 (Inosinic acid)

3D SDF for HMDB0000175 (Inosinic acid)

3D-SDF for HMDB0000175 (Inosinic acid)

PDB for HMDB0000175 (Inosinic acid)

3D PDB for HMDB0000175 (Inosinic acid)

SMILES for HMDB0000175 (Inosinic acid)

INCHI for HMDB0000175 (Inosinic acid)

Structure for HMDB0000175 (Inosinic acid)

3D Structure for HMDB0000175 (Inosinic acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

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