Jump To Section:

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 10:38:54 UTC

Update Date

2021-09-14 15:44:40 UTC

HMDB ID

HMDB0011680

Secondary Accession Numbers

HMDB11680

Metabolite Identification

Common Name

Inosine 2',3'-cyclic phosphate

Description

Inosine-2′,3′-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. 2',3' cyclic IMP is a substrate for 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. CNP 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. The biological role of cyclic 2',3' monophosphates is not clear, although it is thought to have something to do with neuronal stasis or development.

Structure

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

HMDB0011680
     RDKit          3D
Inosine 2',3'-cyclic phosphate
 33 36  0  0  0  0  0  0  0  0999 V2000
    5.4496   -0.6673   -1.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -0.3807   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466   -0.1009    0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    0.2073    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    0.2283    1.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -0.0471   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -0.3609   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -0.5860   -2.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657   -0.4125   -2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -0.0798   -0.7400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    0.1936    0.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2819   -0.7518    0.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -0.6329    1.3948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2929   -1.9933    1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -2.5376    0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006    0.2324    0.3515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3211    1.5214    0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    2.4112   -0.6284 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3466    3.6087   -0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    2.7506   -1.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    1.2177   -1.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    0.1621   -0.7795 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4931    0.4382    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    0.4678    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836   -0.5415   -2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    1.1769    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263   -0.1907    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -2.6884    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -1.8647    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -3.0755   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791   -0.1789    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    3.3088   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -0.8345   -1.2713 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
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
  7  2  1  0
 22 11  1  0
 10  6  1  0
 22 16  1  0
  4 23  1  0
  5 24  1  0
  9 25  1  0
 11 26  1  1
 13 27  1  1
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  6
 20 32  1  0
 22 33  1  6
M  END


  Mrv0541 02241201502D          

 22 25  0  0  1  0            999 V2000
   13.6749   -5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8903   -5.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6749   -6.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894   -5.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8903   -7.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1039   -6.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894   -7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1039   -5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054   -6.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894   -8.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3052   -4.7204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0163   -3.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6342   -3.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3055   -3.8359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4841   -4.6414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4843   -3.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7732   -5.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0954   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4237   -2.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3685   -4.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1553   -4.5134    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5471   -5.0708    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
 14 16  1  6  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
M  END
> <DATABASE_ID>
HMDB0011680

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N4O7P/c15-1-4-6-7(21-22(17,18)20-6)10(19-4)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
SBJVDTBACUMFFD-KQYNXXCUSA-N

> <FORMULA>
C10H11N4O7P

> <MOLECULAR_WEIGHT>
330.1907

> <EXACT_MASS>
330.036535238

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.571810077950538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-2.247843737506795

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.941796110037552

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7155716914199193

> <JCHEM_PKA_STRONGEST_BASIC>
2.779090419193388

> <JCHEM_POLAR_SURFACE_AREA>
144.50000000000003

> <JCHEM_REFRACTIVITY>
67.99230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3H-purin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011680
     RDKit          3D
Inosine 2',3'-cyclic phosphate
 33 36  0  0  0  0  0  0  0  0999 V2000
    5.4496   -0.6673   -1.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -0.3807   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466   -0.1009    0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    0.2073    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    0.2283    1.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -0.0471   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -0.3609   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -0.5860   -2.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657   -0.4125   -2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -0.0798   -0.7400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    0.1936    0.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2819   -0.7518    0.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -0.6329    1.3948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2929   -1.9933    1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -2.5376    0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006    0.2324    0.3515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3211    1.5214    0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    2.4112   -0.6284 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3466    3.6087   -0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    2.7506   -1.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    1.2177   -1.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    0.1621   -0.7795 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4931    0.4382    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    0.4678    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836   -0.5415   -2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    1.1769    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263   -0.1907    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -2.6884    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -1.8647    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -3.0755   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791   -0.1789    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    3.3088   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -0.8345   -1.2713 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
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
  7  2  1  0
 22 11  1  0
 10  6  1  0
 22 16  1  0
  4 23  1  0
  5 24  1  0
  9 25  1  0
 11 26  1  1
 13 27  1  1
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  6
 20 32  1  0
 22 33  1  6
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      25.526 -11.141   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      24.062 -10.666   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      25.526 -12.681   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      26.860 -10.371   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      24.062 -13.157   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      28.194 -12.681   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      26.860 -13.451   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.194 -11.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.157 -11.911   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      26.860 -14.991   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      22.970  -8.811   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.430  -6.379   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      23.584  -7.399   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      21.104  -7.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.437  -8.664   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      19.571  -7.013   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      20.110  -9.446   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.578  -4.846   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.324  -3.952   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.488  -7.962   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      18.957  -8.425   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      17.821  -9.465   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   16                                                  
CONECT   15   11   14   17                                                  
CONECT   16   14   21                                                       
CONECT   17   15   21                                                       
CONECT   18   12   19                                                       
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   16   20   22   17                                             
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0011680
HETATM    1  O1  UNL     1       5.450  -0.667  -1.824  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.625  -0.381  -0.920  1.00  0.00           C  
HETATM    3  N1  UNL     1       5.047  -0.101   0.323  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.176   0.207   1.300  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.881   0.228   1.003  1.00  0.00           N  
HETATM    6  C3  UNL     1       2.389  -0.047  -0.243  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.284  -0.361  -1.235  1.00  0.00           C  
HETATM    8  N3  UNL     1       2.562  -0.586  -2.347  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.266  -0.412  -2.034  1.00  0.00           C  
HETATM   10  N4  UNL     1       1.143  -0.080  -0.740  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.025   0.194   0.010  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.282  -0.752   0.998  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.585  -0.633   1.395  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.293  -1.993   1.404  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.270  -2.538   0.128  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.301   0.232   0.352  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.321   1.521   0.828  1.00  0.00           O  
HETATM   18  P1  UNL     1      -2.218   2.411  -0.628  1.00  0.00           P  
HETATM   19  O5  UNL     1      -1.347   3.609  -0.483  1.00  0.00           O  
HETATM   20  O6  UNL     1      -3.764   2.751  -1.166  1.00  0.00           O  
HETATM   21  O7  UNL     1      -1.496   1.218  -1.614  1.00  0.00           O  
HETATM   22  C10 UNL     1      -1.301   0.162  -0.780  1.00  0.00           C  
HETATM   23  H1  UNL     1       4.493   0.438   2.316  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.207   0.468   1.763  1.00  0.00           H  
HETATM   25  H3  UNL     1       0.484  -0.542  -2.780  1.00  0.00           H  
HETATM   26  H4  UNL     1       0.022   1.177   0.520  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.626  -0.191   2.397  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.802  -2.688   2.099  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.341  -1.865   1.741  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.077  -3.076  -0.074  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.279  -0.179   0.087  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.233   3.309  -0.522  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.465  -0.834  -1.271  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4    4
CONECT    4    5   23
CONECT    5    6   24
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   25
CONECT   10   11
CONECT   11   12   22   26
CONECT   12   13
CONECT   13   14   16   27
CONECT   14   15   28   29
CONECT   15   30
CONECT   16   17   22   31
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   32
CONECT   21   22
CONECT   22   33
END

HMDB0011680
     RDKit          3D
Inosine 2',3'-cyclic phosphate
 33 36  0  0  0  0  0  0  0  0999 V2000
    5.4496   -0.6673   -1.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -0.3807   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466   -0.1009    0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    0.2073    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    0.2283    1.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -0.0471   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -0.3609   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -0.5860   -2.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657   -0.4125   -2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -0.0798   -0.7400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    0.1936    0.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2819   -0.7518    0.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -0.6329    1.3948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2929   -1.9933    1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -2.5376    0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006    0.2324    0.3515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3211    1.5214    0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    2.4112   -0.6284 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3466    3.6087   -0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    2.7506   -1.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    1.2177   -1.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    0.1621   -0.7795 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4931    0.4382    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    0.4678    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836   -0.5415   -2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    1.1769    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263   -0.1907    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -2.6884    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -1.8647    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -3.0755   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791   -0.1789    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    3.3088   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -0.8345   -1.2713 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
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
  7  2  1  0
 22 11  1  0
 10  6  1  0
 22 16  1  0
  4 23  1  0
  5 24  1  0
  9 25  1  0
 11 26  1  1
 13 27  1  1
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  6
 20 32  1  0
 22 33  1  6
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Inosine 2',3'-cyclic phosphoric acid	Generator
2',3' Cyclic imp	HMDB
Inosine cyclic 2',3'-(hydrogen phosphate)	HMDB
Inosine cyclic 2',3'-monophosphate	HMDB
Inosine cyclic 2,3 monophosphate	HMDB
Inosine cyclic-2',3'-monophosphate	HMDB
2',3'-Cyclic imp	MeSH, HMDB

Chemical Formula

C₁₀H₁₁N₄O₇P

Average Molecular Weight

330.1907

Monoisotopic Molecular Weight

330.036535238

IUPAC Name

9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-6,9-dihydro-3H-purin-6-one

Traditional Name

9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3H-purin-6-one

CAS Registry Number

15569-30-9

SMILES

OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)N1C=NC2=C1NC=NC2=O

InChI Identifier

InChI=1S/C10H11N4O7P/c15-1-4-6-7(21-22(17,18)20-6)10(19-4)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1

InChI Key

SBJVDTBACUMFFD-KQYNXXCUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2',3'-cyclic purine nucleotides. These are purine nucleotides in which the oxygen atoms linked to the C2 and C3 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Cyclic purine nucleotides

Direct Parent

2',3'-cyclic purine nucleotides

Alternative Parents

Substituents

2',3'-cyclic purine ribonucleotide
Ribonucleoside 3'-phosphate
6-oxopurine
Hypoxanthine
Purinone
Imidazopyrimidine
Purine
Pyrimidone
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Azole
1,3_dioxaphospholane
Imidazole
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Organooxygen compound
Primary alcohol
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.71 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-2.2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
pKa (Strongest Basic)	2.78	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.5 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.99 m³·mol⁻¹	ChemAxon
Polarizability	27.57 Å³	ChemAxon
Number of Rings	4	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]+	174.732	31661259
DarkChem	[M-H]-	163.724	31661259
DeepCCS	[M-2H]-	192.347	30932474
DeepCCS	[M+Na]+	166.493	30932474
AllCCS	[M+H]+	171.7	32859911
AllCCS	[M+H-H2O]+	168.4	32859911
AllCCS	[M+NH4]+	174.7	32859911
AllCCS	[M+Na]+	175.5	32859911
AllCCS	[M-H]-	165.6	32859911
AllCCS	[M+Na-2H]-	164.8	32859911
AllCCS	[M+HCOO]-	164.1	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.	3.14 minutes	32390414
Predicted by Siyang on May 30, 2022	9.357 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.45 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	287.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	809.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	247.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	66.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	55.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	308.3 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	264.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	627.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	591.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	176.7 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	743.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	191.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	199.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	614.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	247.1 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	356.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Inosine 2',3'-cyclic phosphate	OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)N1C=NC2=C1NC=NC2=O	3690.3	Standard polar	33892256
Inosine 2',3'-cyclic phosphate	OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)N1C=NC2=C1NC=NC2=O	2569.6	Standard non polar	33892256
Inosine 2',3'-cyclic phosphate	OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)N1C=NC2=C1NC=NC2=O	3325.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Inosine 2',3'-cyclic phosphate,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@@H]2OP(=O)(O)O[C@H]12	2873.4	Semi standard non polar	33892256
Inosine 2',3'-cyclic phosphate,1TMS,isomer #2	C[Si](C)(C)OP1(=O)O[C@@H]2[C@@H](CO)O[C@@H](N3C=NC4=C3[NH]C=NC4=O)[C@@H]2O1	2861.6	Semi standard non polar	33892256
Inosine 2',3'-cyclic phosphate,1TMS,isomer #3	C[Si](C)(C)N1C=NC(=O)C2=C1N([C@@H]1O[C@H](CO)[C@H]3OP(=O)(O)O[C@H]31)C=N2	2964.0	Semi standard non polar	33892256
Inosine 2',3'-cyclic phosphate,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@H]12	2843.5	Semi standard non polar	33892256
Inosine 2',3'-cyclic phosphate,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@H]12	3023.8	Standard non polar	33892256
Inosine 2',3'-cyclic phosphate,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@H]12	4029.1	Standard polar	33892256
Inosine 2',3'-cyclic phosphate,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]2OP(=O)(O)O[C@H]12	2959.5	Semi standard non polar	33892256
Inosine 2',3'-cyclic phosphate,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]2OP(=O)(O)O[C@H]12	3033.7	Standard non polar	33892256
Inosine 2',3'-cyclic phosphate,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]2OP(=O)(O)O[C@H]12	4339.2	Standard polar	33892256
Inosine 2',3'-cyclic phosphate,2TMS,isomer #3	C[Si](C)(C)OP1(=O)O[C@@H]2[C@@H](CO)O[C@@H](N3C=NC4=C3N([Si](C)(C)C)C=NC4=O)[C@@H]2O1	2972.6	Semi standard non polar	33892256
Inosine 2',3'-cyclic phosphate,2TMS,isomer #3	C[Si](C)(C)OP1(=O)O[C@@H]2[C@@H](CO)O[C@@H](N3C=NC4=C3N([Si](C)(C)C)C=NC4=O)[C@@H]2O1	3050.7	Standard non polar	33892256
Inosine 2',3'-cyclic phosphate,2TMS,isomer #3	C[Si](C)(C)OP1(=O)O[C@@H]2[C@@H](CO)O[C@@H](N3C=NC4=C3N([Si](C)(C)C)C=NC4=O)[C@@H]2O1	4035.3	Standard polar	33892256
Inosine 2',3'-cyclic phosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@H]12	2964.1	Semi standard non polar	33892256
Inosine 2',3'-cyclic phosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@H]12	3073.4	Standard non polar	33892256
Inosine 2',3'-cyclic phosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@H]12	3773.1	Standard polar	33892256
Inosine 2',3'-cyclic 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]2OP(=O)(O)O[C@H]12	3063.6	Semi standard non polar	33892256
Inosine 2',3'-cyclic phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP1(=O)O[C@@H]2[C@@H](CO)O[C@@H](N3C=NC4=C3[NH]C=NC4=O)[C@@H]2O1	3078.6	Semi standard non polar	33892256
Inosine 2',3'-cyclic phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=NC(=O)C2=C1N([C@@H]1O[C@H](CO)[C@H]3OP(=O)(O)O[C@H]31)C=N2	3190.2	Semi standard non polar	33892256
Inosine 2',3'-cyclic 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]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@H]12	3210.9	Semi standard non polar	33892256
Inosine 2',3'-cyclic 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]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@H]12	3412.6	Standard non polar	33892256
Inosine 2',3'-cyclic 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]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@H]12	4174.7	Standard polar	33892256
Inosine 2',3'-cyclic phosphate,2TBDMS,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]2OP(=O)(O)O[C@H]12	3358.4	Semi standard non polar	33892256
Inosine 2',3'-cyclic phosphate,2TBDMS,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]2OP(=O)(O)O[C@H]12	3437.3	Standard non polar	33892256
Inosine 2',3'-cyclic phosphate,2TBDMS,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]2OP(=O)(O)O[C@H]12	4315.6	Standard polar	33892256
Inosine 2',3'-cyclic phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP1(=O)O[C@@H]2[C@@H](CO)O[C@@H](N3C=NC4=C3N([Si](C)(C)C(C)(C)C)C=NC4=O)[C@@H]2O1	3366.3	Semi standard non polar	33892256
Inosine 2',3'-cyclic phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP1(=O)O[C@@H]2[C@@H](CO)O[C@@H](N3C=NC4=C3N([Si](C)(C)C(C)(C)C)C=NC4=O)[C@@H]2O1	3426.2	Standard non polar	33892256
Inosine 2',3'-cyclic phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP1(=O)O[C@@H]2[C@@H](CO)O[C@@H](N3C=NC4=C3N([Si](C)(C)C(C)(C)C)C=NC4=O)[C@@H]2O1	4119.5	Standard polar	33892256
Inosine 2',3'-cyclic phosphate,3TBDMS,isomer #1	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]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@H]12	3512.0	Semi standard non polar	33892256
Inosine 2',3'-cyclic phosphate,3TBDMS,isomer #1	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]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@H]12	3597.7	Standard non polar	33892256
Inosine 2',3'-cyclic phosphate,3TBDMS,isomer #1	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]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@H]12	3945.3	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',3'-cyclic phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2932000000-458fe2cf018cce0f0996	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosine 2',3'-cyclic phosphate GC-MS (1 TMS) - 70eV, Positive	splash10-00di-5973000000-e313786e70931a68f57d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosine 2',3'-cyclic phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inosine 2',3'-cyclic 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',3'-cyclic phosphate 10V, Positive-QTOF	splash10-000i-1904000000-96a65d98a5cef1b1b6d1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2',3'-cyclic phosphate 20V, Positive-QTOF	splash10-000i-0900000000-e9165df1ed565032651d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2',3'-cyclic phosphate 40V, Positive-QTOF	splash10-000i-2900000000-0e4749b1ba78def64d0d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2',3'-cyclic phosphate 10V, Negative-QTOF	splash10-004r-0409000000-140ae7be2ac50fd17709	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2',3'-cyclic phosphate 20V, Negative-QTOF	splash10-000i-0900000000-6abb145404ebbca6a0d6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2',3'-cyclic phosphate 40V, Negative-QTOF	splash10-0a4r-3900000000-7a8546fa0e738304520e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2',3'-cyclic phosphate 10V, Negative-QTOF	splash10-004i-0009000000-710a43eafa50ba13de09	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2',3'-cyclic phosphate 20V, Negative-QTOF	splash10-004i-0119000000-49f2c2c4d41186473e0e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2',3'-cyclic phosphate 40V, Negative-QTOF	splash10-0a73-3922000000-caac543aece0b61baa92	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2',3'-cyclic phosphate 10V, Positive-QTOF	splash10-0019-0907000000-f92a422ed49dd0b4380e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2',3'-cyclic phosphate 20V, Positive-QTOF	splash10-001r-0908000000-b24109b3d03eef565085	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inosine 2',3'-cyclic phosphate 40V, Positive-QTOF	splash10-000i-1911000000-ba70b9db3eebc1aeddc8	2021-09-24	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

FDB028368

KNApSAcK ID

Not Available

Chemspider ID

35032088

KEGG Compound ID

C05768

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Coproporphyrinogen I

METLIN ID

6516

PubChem Compound

136144476

PDB ID

Not Available

ChEBI ID

175197

Food Biomarker Ontology

Not Available

VMH ID

CPPPG1

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',3'-cyclic phosphate (HMDB0011680)

MOL for HMDB0011680 (Inosine 2',3'-cyclic phosphate)

3D MOL for HMDB0011680 (Inosine 2',3'-cyclic phosphate)

3D SDF for HMDB0011680 (Inosine 2',3'-cyclic phosphate)

3D-SDF for HMDB0011680 (Inosine 2',3'-cyclic phosphate)

PDB for HMDB0011680 (Inosine 2',3'-cyclic phosphate)

3D PDB for HMDB0011680 (Inosine 2',3'-cyclic phosphate)

SMILES for HMDB0011680 (Inosine 2',3'-cyclic phosphate)

INCHI for HMDB0011680 (Inosine 2',3'-cyclic phosphate)

Structure for HMDB0011680 (Inosine 2',3'-cyclic phosphate)

3D Structure for HMDB0011680 (Inosine 2',3'-cyclic phosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes