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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-02-04 10:48:44 UTC

Update Date

2021-09-14 15:44:40 UTC

HMDB ID

HMDB0011681

Secondary Accession Numbers

HMDB11681

Metabolite Identification

Common Name

Inosine 2'-phosphate

Description

Inosine 2'-phosphate is an inosine nucleotide containing a pyrophosphate group esterified to C2 of the sugar moiety. Inosine 2'-phosphate is a product of 2',3'-cyclic-nucleotide 3'-phosphodiesterase (EC 3.1.4.37). This enzyme (also called CNP) catalyzes the chemical reaction: nucleoside 2',3'-cyclic phosphate + H2O <-> nucleoside 2'-phosphate. 2',3'-cyclic nucleotide 3'-phosphodiesterase is a myelin-associated enzyme that makes up 4% of total CNS myelin protein, and is thought to undergo significant age-associated changes. The absence of CNP causes axonal swelling and neuronal degeneration.

Structure

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

HMDB0011681
     RDKit          3D
Inosine 2'-phosphate
 36 38  0  0  0  0  0  0  0  0999 V2000
    4.4583   -2.4628    2.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -1.7290    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -1.2300    0.5273 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465   -0.4407   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -0.1643   -0.5064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -0.6268    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -1.4248    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -1.7422    2.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -1.1597    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.4729    0.5430 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    0.3268   -0.3834 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1345    1.6638    0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    2.2849   -0.6090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7255    3.1133    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    4.0697    0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    1.2177   -1.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4512    1.0266   -2.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -0.0047   -0.4071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6047   -1.1808   -1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -2.1111   -0.1059 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0705   -1.3297    1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -3.5239    0.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699   -2.4948   -0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -0.0370   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    0.4543   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -1.2302    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    0.2402   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    2.9536   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    3.5695   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    2.3944    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    3.9866    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662    1.3976   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    1.5708   -2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007    0.0510    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -3.5921    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684   -3.3632   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  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
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  4 24  1  0
  5 25  1  0
  9 26  1  0
 11 27  1  6
 13 28  1  6
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  6
 17 33  1  0
 18 34  1  1
 22 35  1  0
 23 36  1  0
M  END


  Mrv0541 02241201502D          

 23 25  0  0  1  0            999 V2000
   13.5756   -5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7909   -5.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5756   -6.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2900   -5.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7909   -7.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0045   -6.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2900   -7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0045   -5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3060   -6.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2900   -8.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2059   -4.7204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9169   -3.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5349   -3.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2061   -3.8359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3847   -4.6414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8651   -5.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8380   -5.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9960   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3244   -2.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1940   -4.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0296   -5.0948    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.2212   -4.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4495   -3.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  9  2  1  0  0  0  0
 11  2  1  1  0  0  0
  5  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  8  6  2  0  0  0  0
  7  6  1  0  0  0  0
 10  7  2  0  0  0  0
 13 11  1  0  0  0  0
 15 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 12 18  1  1  0  0  0
 15 14  1  0  0  0  0
 15 17  1  6  0  0  0
 21 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 21 17  1  0  0  0  0
 14 23  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0011681

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O8P/c15-1-4-6(16)7(22-23(18,19)20)10(21-4)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>
PGZVUSPTYXQADT-KQYNXXCUSA-N

> <FORMULA>
C10H13N4O8P

> <MOLECULAR_WEIGHT>
348.206

> <EXACT_MASS>
348.047099924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.68855100570748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-3.881608913692417

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.695313134541019

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6829318131116655

> <JCHEM_PKA_STRONGEST_BASIC>
2.7390888230509347

> <JCHEM_POLAR_SURFACE_AREA>
175.73

> <JCHEM_REFRACTIVITY>
71.7713

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-3H-purin-9-yl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011681
     RDKit          3D
Inosine 2'-phosphate
 36 38  0  0  0  0  0  0  0  0999 V2000
    4.4583   -2.4628    2.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -1.7290    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -1.2300    0.5273 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465   -0.4407   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -0.1643   -0.5064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -0.6268    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -1.4248    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -1.7422    2.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -1.1597    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.4729    0.5430 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    0.3268   -0.3834 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1345    1.6638    0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    2.2849   -0.6090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7255    3.1133    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    4.0697    0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    1.2177   -1.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4512    1.0266   -2.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -0.0047   -0.4071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6047   -1.1808   -1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -2.1111   -0.1059 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0705   -1.3297    1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -3.5239    0.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699   -2.4948   -0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -0.0370   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    0.4543   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -1.2302    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    0.2402   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    2.9536   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    3.5695   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    2.3944    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    3.9866    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662    1.3976   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    1.5708   -2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007    0.0510    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -3.5921    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684   -3.3632   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  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
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  4 24  1  0
  5 25  1  0
  9 26  1  0
 11 27  1  6
 13 28  1  6
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  6
 17 33  1  0
 18 34  1  1
 22 35  1  0
 23 36  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      25.341 -11.141   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      23.876 -10.666   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      25.341 -12.681   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      26.675 -10.371   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      23.876 -13.157   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      28.008 -12.681   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      26.675 -13.451   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.008 -11.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.971 -11.911   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      26.675 -14.991   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      22.784  -8.811   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.245  -6.379   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      23.398  -7.399   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      20.918  -7.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.251  -8.664   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.415 -11.019   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      20.231  -9.817   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.393  -4.846   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.139  -3.952   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      19.029  -8.001   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      18.722  -9.510   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      17.213  -9.203   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      19.506  -6.546   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    9   11                                                  
CONECT    3    1    5    7                                                  
CONECT    4    1    8                                                       
CONECT    5    3    9                                                       
CONECT    6    8    7                                                       
CONECT    7    3    6   10                                                  
CONECT    8    4    6                                                       
CONECT    9    2    5                                                       
CONECT   10    7                                                            
CONECT   11    2   13   15                                                  
CONECT   12   13   14   18                                                  
CONECT   13   11   12                                                       
CONECT   14   12   15   23                                                  
CONECT   15   11   14   17                                                  
CONECT   16   21                                                            
CONECT   17   15   21                                                       
CONECT   18   12   19                                                       
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   16   20   22   17                                             
CONECT   22   21                                                            
CONECT   23   14                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0011681
HETATM    1  O1  UNL     1       4.458  -2.463   2.400  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.078  -1.729   1.462  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.905  -1.230   0.527  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.447  -0.441  -0.468  1.00  0.00           C  
HETATM    5  N2  UNL     1       3.151  -0.164  -0.506  1.00  0.00           N  
HETATM    6  C3  UNL     1       2.248  -0.627   0.397  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.718  -1.425   1.402  1.00  0.00           C  
HETATM    8  N3  UNL     1       1.650  -1.742   2.144  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.560  -1.160   1.616  1.00  0.00           C  
HETATM   10  N4  UNL     1       0.915  -0.473   0.543  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.151   0.327  -0.383  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.135   1.664   0.030  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.907   2.285  -0.609  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.725   3.113   0.386  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.882   4.070   0.950  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.802   1.218  -1.191  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.451   1.027  -2.512  1.00  0.00           O  
HETATM   18  C10 UNL     1      -1.305  -0.005  -0.407  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.605  -1.181  -1.077  1.00  0.00           O  
HETATM   20  P1  UNL     1      -2.649  -2.111  -0.106  1.00  0.00           P  
HETATM   21  O6  UNL     1      -3.071  -1.330   1.129  1.00  0.00           O  
HETATM   22  O7  UNL     1      -1.858  -3.524   0.342  1.00  0.00           O  
HETATM   23  O8  UNL     1      -4.070  -2.495  -0.978  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.110  -0.037  -1.223  1.00  0.00           H  
HETATM   25  H2  UNL     1       2.812   0.454  -1.292  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.461  -1.230   1.995  1.00  0.00           H  
HETATM   27  H4  UNL     1       0.539   0.240  -1.414  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.488   2.954  -1.391  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.551   3.569  -0.166  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.113   2.394   1.140  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.038   3.987   0.586  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.866   1.398  -1.028  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.648   1.571  -2.771  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.801   0.051   0.573  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.791  -3.592   1.331  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.868  -3.363  -1.429  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4    4
CONECT    4    5   24
CONECT    5    6   25
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   26
CONECT   10   11
CONECT   11   12   18   27
CONECT   12   13
CONECT   13   14   16   28
CONECT   14   15   29   30
CONECT   15   31
CONECT   16   17   18   32
CONECT   17   33
CONECT   18   19   34
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   35
CONECT   23   36
END

HMDB0011681
     RDKit          3D
Inosine 2'-phosphate
 36 38  0  0  0  0  0  0  0  0999 V2000
    4.4583   -2.4628    2.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -1.7290    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -1.2300    0.5273 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465   -0.4407   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -0.1643   -0.5064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -0.6268    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -1.4248    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -1.7422    2.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -1.1597    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.4729    0.5430 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    0.3268   -0.3834 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1345    1.6638    0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    2.2849   -0.6090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7255    3.1133    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    4.0697    0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    1.2177   -1.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4512    1.0266   -2.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -0.0047   -0.4071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6047   -1.1808   -1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -2.1111   -0.1059 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0705   -1.3297    1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -3.5239    0.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699   -2.4948   -0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -0.0370   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    0.4543   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -1.2302    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    0.2402   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    2.9536   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    3.5695   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    2.3944    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    3.9866    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662    1.3976   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    1.5708   -2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007    0.0510    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -3.5921    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684   -3.3632   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  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
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  4 24  1  0
  5 25  1  0
  9 26  1  0
 11 27  1  6
 13 28  1  6
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  6
 17 33  1  0
 18 34  1  1
 22 35  1  0
 23 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Inosine 2'-phosphoric acid	Generator
2' Inosine monophosphate	HMDB
2'-IMP	HMDB
Inosine 2'-monophosphate	HMDB
{[(2R,3R,4R,5R)-4-hydroxy-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonate	Generator, HMDB

Chemical Formula

C₁₀H₁₃N₄O₈P

Average Molecular Weight

348.206

Monoisotopic Molecular Weight

348.047099924

IUPAC Name

{[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-3H-purin-9-yl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H13N4O8P/c15-1-4-6(16)7(22-23(18,19)20)10(21-4)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

PGZVUSPTYXQADT-KQYNXXCUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Glycosyl compound
N-glycosyl compound
6-oxopurine
Hypoxanthine
Imidazopyrimidine
Purine
Monoalkyl phosphate
Pyrimidone
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Secondary alcohol
Azacycle
Oxacycle
Organoheterocyclic compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Primary alcohol
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0011681)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

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

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.23 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-3.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.68	ChemAxon
pKa (Strongest Basic)	2.74	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	175.73 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.77 m³·mol⁻¹	ChemAxon
Polarizability	28.69 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]+	176.218	31661259
DarkChem	[M-H]-	168.617	31661259
DeepCCS	[M+H]+	155.261	30932474
DeepCCS	[M-H]-	152.865	30932474
DeepCCS	[M-2H]-	187.469	30932474
DeepCCS	[M+Na]+	161.851	30932474
AllCCS	[M+H]+	174.6	32859911
AllCCS	[M+H-H2O]+	171.6	32859911
AllCCS	[M+NH4]+	177.5	32859911
AllCCS	[M+Na]+	178.3	32859911
AllCCS	[M-H]-	168.1	32859911
AllCCS	[M+Na-2H]-	167.6	32859911
AllCCS	[M+HCOO]-	167.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.63 minutes	32390414
Predicted by Siyang on May 30, 2022	9.3935 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.87 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	353.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	526.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	247.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	48.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	56.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	330.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	260.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	793.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	564.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	67.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	682.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	175.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	233.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	779.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	366.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	408.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Inosine 2'-phosphate	OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)N1C=NC2=C1NC=NC2=O	3720.3	Standard polar	33892256
Inosine 2'-phosphate	OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)N1C=NC2=C1NC=NC2=O	2171.6	Standard non polar	33892256
Inosine 2'-phosphate	OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)N1C=NC2=C1NC=NC2=O	3494.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Inosine 2'-phosphate,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O)O)[C@@H]1O	2900.1	Semi standard non polar	33892256
Inosine 2'-phosphate,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@@H]1OP(=O)(O)O	2904.8	Semi standard non polar	33892256
Inosine 2'-phosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C1[NH]C=NC2=O	2954.0	Semi standard non polar	33892256
Inosine 2'-phosphate,1TMS,isomer #4	C[Si](C)(C)N1C=NC(=O)C2=C1N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O)C=N2	2977.2	Semi standard non polar	33892256
Inosine 2'-phosphate,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O)O)[C@@H]1O[Si](C)(C)C	2805.3	Semi standard non polar	33892256
Inosine 2'-phosphate,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O	2891.5	Semi standard non polar	33892256
Inosine 2'-phosphate,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O)[C@@H]1O	2948.2	Semi standard non polar	33892256
Inosine 2'-phosphate,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	2899.4	Semi standard non polar	33892256
Inosine 2'-phosphate,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1OP(=O)(O)O	2946.6	Semi standard non polar	33892256
Inosine 2'-phosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C1[NH]C=NC2=O)O[Si](C)(C)C	2925.7	Semi standard non polar	33892256
Inosine 2'-phosphate,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C1N([Si](C)(C)C)C=NC2=O	3042.4	Semi standard non polar	33892256
Inosine 2'-phosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2858.1	Semi standard non polar	33892256
Inosine 2'-phosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3249.7	Standard non polar	33892256
Inosine 2'-phosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4181.7	Standard polar	33892256
Inosine 2'-phosphate,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O)[C@@H]1O[Si](C)(C)C	2909.8	Semi standard non polar	33892256
Inosine 2'-phosphate,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O)[C@@H]1O[Si](C)(C)C	3304.6	Standard non polar	33892256
Inosine 2'-phosphate,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O)[C@@H]1O[Si](C)(C)C	4474.1	Standard polar	33892256
Inosine 2'-phosphate,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O	2881.7	Semi standard non polar	33892256
Inosine 2'-phosphate,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O	3273.5	Standard non polar	33892256
Inosine 2'-phosphate,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O	3998.6	Standard polar	33892256
Inosine 2'-phosphate,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O	3009.4	Semi standard non polar	33892256
Inosine 2'-phosphate,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O	3294.2	Standard non polar	33892256
Inosine 2'-phosphate,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O	4261.6	Standard polar	33892256
Inosine 2'-phosphate,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2900.8	Semi standard non polar	33892256
Inosine 2'-phosphate,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3250.4	Standard non polar	33892256
Inosine 2'-phosphate,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3941.2	Standard polar	33892256
Inosine 2'-phosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	3007.9	Semi standard non polar	33892256
Inosine 2'-phosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	3263.3	Standard non polar	33892256
Inosine 2'-phosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4209.2	Standard polar	33892256
Inosine 2'-phosphate,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C1N([Si](C)(C)C)C=NC2=O)O[Si](C)(C)C	3057.8	Semi standard non polar	33892256
Inosine 2'-phosphate,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C1N([Si](C)(C)C)C=NC2=O)O[Si](C)(C)C	3283.5	Standard non polar	33892256
Inosine 2'-phosphate,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C1N([Si](C)(C)C)C=NC2=O)O[Si](C)(C)C	4009.7	Standard polar	33892256
Inosine 2'-phosphate,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2896.2	Semi standard non polar	33892256
Inosine 2'-phosphate,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3246.3	Standard non polar	33892256
Inosine 2'-phosphate,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3738.9	Standard polar	33892256
Inosine 2'-phosphate,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3005.7	Semi standard non polar	33892256
Inosine 2'-phosphate,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3237.9	Standard non polar	33892256
Inosine 2'-phosphate,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3969.6	Standard polar	33892256
Inosine 2'-phosphate,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O	3033.1	Semi standard non polar	33892256
Inosine 2'-phosphate,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O	3261.4	Standard non polar	33892256
Inosine 2'-phosphate,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O	3822.6	Standard polar	33892256
Inosine 2'-phosphate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3047.8	Semi standard non polar	33892256
Inosine 2'-phosphate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3244.3	Standard non polar	33892256
Inosine 2'-phosphate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3771.3	Standard polar	33892256
Inosine 2'-phosphate,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3047.9	Semi standard non polar	33892256
Inosine 2'-phosphate,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3193.2	Standard non polar	33892256
Inosine 2'-phosphate,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3620.4	Standard polar	33892256
Inosine 2'-phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O)O)[C@@H]1O	3129.9	Semi standard non polar	33892256
Inosine 2'-phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@@H]1OP(=O)(O)O	3127.1	Semi standard non polar	33892256
Inosine 2'-phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C1[NH]C=NC2=O	3184.1	Semi standard non polar	33892256
Inosine 2'-phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=NC(=O)C2=C1N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O)C=N2	3246.3	Semi standard non polar	33892256
Inosine 2'-phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	3268.8	Semi standard non polar	33892256
Inosine 2'-phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	3320.8	Semi standard non polar	33892256
Inosine 2'-phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O)[C@@H]1O	3405.7	Semi standard non polar	33892256
Inosine 2'-phosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3319.1	Semi standard non polar	33892256
Inosine 2'-phosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1OP(=O)(O)O	3414.5	Semi standard non polar	33892256
Inosine 2'-phosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C1[NH]C=NC2=O)O[Si](C)(C)C(C)(C)C	3321.7	Semi standard non polar	33892256
Inosine 2'-phosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C1N([Si](C)(C)C(C)(C)C)C=NC2=O	3473.7	Semi standard non polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3464.7	Semi standard non polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3790.2	Standard non polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4311.8	Standard polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	3556.5	Semi standard non polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	3856.0	Standard non polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	4485.1	Standard polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O	3462.3	Semi standard non polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O	3779.7	Standard non polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O	4193.3	Standard polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	3610.9	Semi standard non polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	3805.6	Standard non polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	4355.4	Standard polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3454.8	Semi standard non polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3771.8	Standard non polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4136.2	Standard polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3609.4	Semi standard non polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3790.8	Standard non polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4298.4	Standard polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C1N([Si](C)(C)C(C)(C)C)C=NC2=O)O[Si](C)(C)C(C)(C)C	3627.0	Semi standard non polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C1N([Si](C)(C)C(C)(C)C)C=NC2=O)O[Si](C)(C)C(C)(C)C	3773.6	Standard non polar	33892256
Inosine 2'-phosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C1N([Si](C)(C)C(C)(C)C)C=NC2=O)O[Si](C)(C)C(C)(C)C	4170.7	Standard polar	33892256
Inosine 2'-phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3628.8	Semi standard non polar	33892256
Inosine 2'-phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3884.8	Standard non polar	33892256
Inosine 2'-phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4018.0	Standard polar	33892256
Inosine 2'-phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3739.5	Semi standard non polar	33892256
Inosine 2'-phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3885.5	Standard non polar	33892256
Inosine 2'-phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4111.3	Standard polar	33892256
Inosine 2'-phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O	3762.5	Semi standard non polar	33892256
Inosine 2'-phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O	3865.9	Standard non polar	33892256
Inosine 2'-phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O	4041.5	Standard polar	33892256
Inosine 2'-phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3757.8	Semi standard non polar	33892256
Inosine 2'-phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3858.4	Standard non polar	33892256
Inosine 2'-phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3991.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Inosine 2'-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9221000000-448324565a6c1ff340a6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosine 2'-phosphate GC-MS (2 TMS) - 70eV, Positive	splash10-0ufs-4903200000-f968c19bdc9c5807c204	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosine 2'-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2'-phosphate 10V, Positive-QTOF	splash10-000i-0942000000-6a8f06f58b76bca3e9e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2'-phosphate 20V, Positive-QTOF	splash10-000i-0900000000-b10cdaaec76292ecbcc7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2'-phosphate 40V, Positive-QTOF	splash10-000i-0900000000-60afdd8ede3562ae285a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2'-phosphate 10V, Negative-QTOF	splash10-002k-4409000000-b0898bd9544b4f5515a4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2'-phosphate 20V, Negative-QTOF	splash10-000i-3900000000-e421c934043f17d9af24	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2'-phosphate 40V, Negative-QTOF	splash10-004i-9500000000-4e25b1c6be4179466d8f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2'-phosphate 10V, Negative-QTOF	splash10-0002-0009000000-b92f1a2b3bb0acc24c6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2'-phosphate 20V, Negative-QTOF	splash10-004j-5329000000-e18b3a2d23bc4bd09aef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2'-phosphate 40V, Negative-QTOF	splash10-0550-4910000000-22d754a849beef9e9c4a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2'-phosphate 10V, Positive-QTOF	splash10-000i-0900000000-b2e36fb98660834d7d24	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2'-phosphate 20V, Positive-QTOF	splash10-000i-0900000000-f004b42a85ee640438a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2'-phosphate 40V, Positive-QTOF	splash10-000i-4900000000-13af651e17e17a9c3315	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028369

KNApSAcK ID

Not Available

Chemspider ID

18556963

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18601915

PDB ID

Not Available

ChEBI ID

144835

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. 2',3'-cyclic-nucleotide 3'-phosphodiesterase

General function:: Involved in 2',3'-cyclic-nucleotide 3'-phosphodiesterase activity
Specific function:: May participate in RNA metabolism in the myelinating cell, CNP is the third most abundant protein in central nervous system myelin (By similarity).
Gene Name:: CNP
Uniprot ID:: P09543
Molecular weight:: 47578.22

Showing metabocard for Inosine 2'-phosphate (HMDB0011681)

MOL for HMDB0011681 (Inosine 2'-phosphate)

3D MOL for HMDB0011681 (Inosine 2'-phosphate)

3D SDF for HMDB0011681 (Inosine 2'-phosphate)

3D-SDF for HMDB0011681 (Inosine 2'-phosphate)

PDB for HMDB0011681 (Inosine 2'-phosphate)

3D PDB for HMDB0011681 (Inosine 2'-phosphate)

SMILES for HMDB0011681 (Inosine 2'-phosphate)

INCHI for HMDB0011681 (Inosine 2'-phosphate)

Structure for HMDB0011681 (Inosine 2'-phosphate)

3D Structure for HMDB0011681 (Inosine 2'-phosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes