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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 07:58:51 UTC

Update Date

2021-09-14 15:46:22 UTC

HMDB ID

HMDB0003950

Secondary Accession Numbers

HMDB03950

Metabolite Identification

Common Name

7-Methylinosine

Description

7-Methylinosine is an endogenous methylated nucleoside found in human fluids; methylated purine bases are present in higher amounts in tumor-bearing patients compared to healthy controls.DNA hypermethylation is a common finding in malignant cells and has been explored as a therapeutic target for hypomethylating agents. When a chemical bonds to DNA, the DNA becomes damaged, and proper and complete replication cannot occur to make the normal intended cell. A DNA adduct is an abnormal piece of DNA covalently-bonded to a cancer-causing chemical. This has shown to be the start of a cancerous cell, or carcinogenesis. DNA adducts in scientific experiments are used as bio-markers and as such are themselves measured to reflect quantitatively, for comparison, the amount of cancer in the subject. 7-Methylguanosine has been identified in human urine and serum. (PMID: 3506820 , 17044778 , 17264127 , 16799933 , 15906010 ).

Structure

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

HMDB0003950
     RDKit          3D
7-Methylinosine
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.0623   -1.4842    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -0.8035    0.6741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -1.1912    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -0.3304    0.3146 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.6733   -0.4940    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    0.6958    0.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    0.2347    0.4922 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6821    1.3651    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    2.2880    1.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -0.7424   -0.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2988   -1.9665   -0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -1.0226   -0.9232 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0385   -2.3910   -1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    0.6193   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442    1.7007   -0.9368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    2.5167   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    2.2486   -1.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    1.1685   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459    0.9000   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    0.3322   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192   -2.2800    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -2.0133    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251   -0.8055    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -2.0948    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -1.1646    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -0.3186    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    0.9079    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    1.8089   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    2.6520    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -0.3592   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151   -2.0211    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -0.4490   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -2.8199   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.9040   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    3.4095   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 12  5  1  0
 20 14  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  1
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  6
 11 31  1  0
 12 32  1  6
 13 33  1  0
 15 34  1  0
 16 35  1  0
M  CHG  1   4   1
M  END


  Mrv0541 02231219502D          

 20 22  0  0  1  0            999 V2000
   25.6626   -9.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5688   -9.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6263   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0855   -8.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1260  -13.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6212  -10.7417    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.6212  -12.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1260  -10.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4116  -11.8182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8775   -9.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3938   -9.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8798   -8.6226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.6640   -8.8788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.3324   -8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8406  -10.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1027  -11.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8406  -11.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8775  -12.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1260  -12.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4116  -10.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
 11  2  1  6  0  0  0
 12  3  1  6  0  0  0
  4 14  1  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
HMDB0003950

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=[N+](C2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O5/c1-14-4-15(9-6(14)10(19)13-3-12-9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/p+1/t5-,7-,8-,11?/m1/s1

> <INCHI_KEY>
VJNXUFOTKNTNPG-YNJARDAQSA-O

> <FORMULA>
C11H15N4O5

> <MOLECULAR_WEIGHT>
283.2606

> <EXACT_MASS>
283.10424461

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.062526186986794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-6,7-dihydro-3H-9λ⁵-purin-9-ylium

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-5.9751047581384125

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.720953096920544

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1193490205060606

> <JCHEM_PKA_STRONGEST_BASIC>
-2.984164892465966

> <JCHEM_POLAR_SURFACE_AREA>
120.19000000000001

> <JCHEM_REFRACTIVITY>
66.0911

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-3H-9λ⁵-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003950
     RDKit          3D
7-Methylinosine
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.0623   -1.4842    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -0.8035    0.6741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -1.1912    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -0.3304    0.3146 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.6733   -0.4940    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    0.6958    0.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    0.2347    0.4922 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6821    1.3651    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    2.2880    1.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -0.7424   -0.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2988   -1.9665   -0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -1.0226   -0.9232 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0385   -2.3910   -1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    0.6193   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442    1.7007   -0.9368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    2.5167   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    2.2486   -1.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    1.1685   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459    0.9000   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    0.3322   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192   -2.2800    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -2.0133    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251   -0.8055    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -2.0948    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -1.1646    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -0.3186    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    0.9079    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    1.8089   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    2.6520    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -0.3592   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151   -2.0211    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -0.4490   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -2.8199   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.9040   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    3.4095   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 12  5  1  0
 20 14  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  1
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  6
 11 31  1  0
 12 32  1  6
 13 33  1  0
 15 34  1  0
 16 35  1  0
M  CHG  1   4   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      47.904 -18.114   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      43.995 -17.337   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      45.969 -14.630   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      50.560 -16.300   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      43.169 -24.371   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      45.960 -20.051   0.000  0.00  0.00           N+1
HETATM    7  N   UNK     0      45.960 -22.530   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      43.169 -19.750   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      41.835 -22.061   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      46.438 -18.587   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.535 -17.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.442 -16.096   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.906 -16.574   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      49.154 -15.671   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      44.502 -20.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.858 -21.291   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.502 -22.061   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      46.438 -23.994   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.169 -22.831   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.835 -20.520   0.000  0.00  0.00           C+0
CONECT    1   10   13                                                       
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   14                                                            
CONECT    5   19                                                            
CONECT    6   10   15   16                                                  
CONECT    7   16   17   18                                                  
CONECT    8   15   20                                                       
CONECT    9   19   20                                                       
CONECT   10    1    6   11                                                  
CONECT   11    2   10   12                                                  
CONECT   12    3   11   13                                                  
CONECT   13    1   12   14                                                  
CONECT   14    4   13                                                       
CONECT   15    6    8   17                                                  
CONECT   16    6    7                                                       
CONECT   17    7   15   19                                                  
CONECT   18    7                                                            
CONECT   19    5    9   17                                                  
CONECT   20    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0003950
HETATM    1  C1  UNL     1      -4.062  -1.484   1.134  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.874  -0.803   0.674  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.618  -1.191   0.877  1.00  0.00           C  
HETATM    4  N2  UNL     1      -0.738  -0.330   0.315  1.00  0.00           N1+
HETATM    5  C3  UNL     1       0.673  -0.494   0.373  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.377   0.696   0.529  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.699   0.235   0.492  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.682   1.365   0.323  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.625   2.288   1.337  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.758  -0.742  -0.661  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.299  -1.967  -0.206  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.273  -1.023  -0.923  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.039  -2.391  -1.050  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.502   0.619  -0.253  1.00  0.00           C  
HETATM   15  N3  UNL     1      -1.144   1.701  -0.937  1.00  0.00           N  
HETATM   16  C9  UNL     1      -2.125   2.517  -1.415  1.00  0.00           C  
HETATM   17  N4  UNL     1      -3.427   2.249  -1.208  1.00  0.00           N  
HETATM   18  C10 UNL     1      -3.838   1.168  -0.523  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.046   0.900  -0.320  1.00  0.00           O  
HETATM   20  C11 UNL     1      -2.846   0.332  -0.033  1.00  0.00           C  
HETATM   21  H1  UNL     1      -4.319  -2.280   0.402  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.788  -2.013   2.076  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.925  -0.806   1.277  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.358  -2.095   1.431  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.975  -1.165   1.177  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.855  -0.319   1.443  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.692   0.908   0.281  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.486   1.809  -0.684  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.545   2.652   1.460  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.270  -0.359  -1.541  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.015  -2.021   0.753  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.915  -0.449  -1.799  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.422  -2.820  -0.244  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.136   1.904  -1.094  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.855   3.410  -1.978  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   20
CONECT    3    4    4   24
CONECT    4    5   14
CONECT    5    6   12   25
CONECT    6    7
CONECT    7    8   10   26
CONECT    8    9   27   28
CONECT    9   29
CONECT   10   11   12   30
CONECT   11   31
CONECT   12   13   32
CONECT   13   33
CONECT   14   15   20   20
CONECT   15   16   34
CONECT   16   17   17   35
CONECT   17   18
CONECT   18   19   19   20
END

HMDB0003950
     RDKit          3D
7-Methylinosine
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.0623   -1.4842    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -0.8035    0.6741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -1.1912    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -0.3304    0.3146 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.6733   -0.4940    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    0.6958    0.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    0.2347    0.4922 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6821    1.3651    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    2.2880    1.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -0.7424   -0.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2988   -1.9665   -0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -1.0226   -0.9232 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0385   -2.3910   -1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    0.6193   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442    1.7007   -0.9368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    2.5167   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    2.2486   -1.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    1.1685   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459    0.9000   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    0.3322   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192   -2.2800    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -2.0133    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251   -0.8055    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -2.0948    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -1.1646    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -0.3186    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    0.9079    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    1.8089   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    2.6520    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -0.3592   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151   -2.0211    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -0.4490   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -2.8199   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.9040   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    3.4095   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 12  5  1  0
 20 14  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  1
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  6
 11 31  1  0
 12 32  1  6
 13 33  1  0
 15 34  1  0
 16 35  1  0
M  CHG  1   4   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-Methylinosine	MeSH

Chemical Formula

C₁₁H₁₅N₄O₅

Average Molecular Weight

283.2606

Monoisotopic Molecular Weight

283.10424461

IUPAC Name

9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-6,7-dihydro-3H-9λ⁵-purin-9-ylium

Traditional Name

9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-3H-9λ⁵-purin-9-ylium

CAS Registry Number

20245-33-4

SMILES

CN1C=[N+](C2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2

InChI Identifier

InChI=1S/C11H14N4O5/c1-14-4-15(9-6(14)10(19)13-3-12-9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/p+1/t5-,7-,8-,11?/m1/s1

InChI Key

VJNXUFOTKNTNPG-YNJARDAQSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-oxopurine
Hypoxanthine
Pentose monosaccharide
Imidazopyrimidine
Purine
Pyrimidone
Pyrimidine
Monosaccharide
N-substituted imidazole
Vinylogous amide
Tetrahydrofuran
Heteroaromatic compound
Azole
Imidazole
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Azacycle
Alcohol
Primary alcohol
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0003950)

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	4.59 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	7.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.19 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	66.09 m³·mol⁻¹	ChemAxon
Polarizability	27.06 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
DeepCCS	[M+H]+	159.756	30932474
DeepCCS	[M-H]-	157.361	30932474
DeepCCS	[M-2H]-	191.34	30932474
DeepCCS	[M+Na]+	166.093	30932474
AllCCS	[M+H]+	162.7	32859911
AllCCS	[M+H-H2O]+	159.2	32859911
AllCCS	[M+NH4]+	165.9	32859911
AllCCS	[M+Na]+	166.9	32859911
AllCCS	[M-H]-	164.2	32859911
AllCCS	[M+Na-2H]-	163.5	32859911
AllCCS	[M+HCOO]-	162.9	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.	1.75 minutes	32390414
Predicted by Siyang on May 30, 2022	9.5047 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.93 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	141.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	879.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	228.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	74.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	47.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	293.7 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	270.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	363.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	577.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	179.9 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	900.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	182.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	515.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	268.2 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	257.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Methylinosine	CN1C=[N+](C2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2	3362.1	Standard polar	33892256
7-Methylinosine	CN1C=[N+](C2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2	1539.5	Standard non polar	33892256
7-Methylinosine	CN1C=[N+](C2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2	2946.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Methylinosine,1TMS,isomer #1	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C[NH]2	2679.6	Semi standard non polar	33892256
7-Methylinosine,1TMS,isomer #2	CN1C=[N+](C2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C2=C1C(=O)N=C[NH]2	2690.6	Semi standard non polar	33892256
7-Methylinosine,1TMS,isomer #3	CN1C=[N+](C2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N=C[NH]2	2688.1	Semi standard non polar	33892256
7-Methylinosine,1TMS,isomer #4	CN1C=[N+](C2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2[Si](C)(C)C	2763.8	Semi standard non polar	33892256
7-Methylinosine,2TMS,isomer #1	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C2=C1C(=O)N=C[NH]2	2619.6	Semi standard non polar	33892256
7-Methylinosine,2TMS,isomer #2	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N=C[NH]2	2627.6	Semi standard non polar	33892256
7-Methylinosine,2TMS,isomer #3	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2[Si](C)(C)C	2707.4	Semi standard non polar	33892256
7-Methylinosine,2TMS,isomer #4	CN1C=[N+](C2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N=C[NH]2	2642.4	Semi standard non polar	33892256
7-Methylinosine,2TMS,isomer #5	CN1C=[N+](C2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C2=C1C(=O)N=CN2[Si](C)(C)C	2735.7	Semi standard non polar	33892256
7-Methylinosine,2TMS,isomer #6	CN1C=[N+](C2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N=CN2[Si](C)(C)C	2730.0	Semi standard non polar	33892256
7-Methylinosine,3TMS,isomer #1	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N=C[NH]2	2592.5	Semi standard non polar	33892256
7-Methylinosine,3TMS,isomer #2	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C2=C1C(=O)N=CN2[Si](C)(C)C	2675.1	Semi standard non polar	33892256
7-Methylinosine,3TMS,isomer #3	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N=CN2[Si](C)(C)C	2675.4	Semi standard non polar	33892256
7-Methylinosine,3TMS,isomer #4	CN1C=[N+](C2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N=CN2[Si](C)(C)C	2700.0	Semi standard non polar	33892256
7-Methylinosine,4TMS,isomer #1	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N=CN2[Si](C)(C)C	2675.8	Semi standard non polar	33892256
7-Methylinosine,4TMS,isomer #1	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N=CN2[Si](C)(C)C	2925.2	Standard non polar	33892256
7-Methylinosine,4TMS,isomer #1	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N=CN2[Si](C)(C)C	3003.9	Standard polar	33892256
7-Methylinosine,1TBDMS,isomer #1	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C[NH]2	2915.8	Semi standard non polar	33892256
7-Methylinosine,1TBDMS,isomer #2	CN1C=[N+](C2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=C1C(=O)N=C[NH]2	2924.6	Semi standard non polar	33892256
7-Methylinosine,1TBDMS,isomer #3	CN1C=[N+](C2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=C1C(=O)N=C[NH]2	2925.5	Semi standard non polar	33892256
7-Methylinosine,1TBDMS,isomer #4	CN1C=[N+](C2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2[Si](C)(C)C(C)(C)C	3018.1	Semi standard non polar	33892256
7-Methylinosine,2TBDMS,isomer #1	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=C1C(=O)N=C[NH]2	3047.6	Semi standard non polar	33892256
7-Methylinosine,2TBDMS,isomer #2	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=C1C(=O)N=C[NH]2	3051.1	Semi standard non polar	33892256
7-Methylinosine,2TBDMS,isomer #3	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2[Si](C)(C)C(C)(C)C	3181.3	Semi standard non polar	33892256
7-Methylinosine,2TBDMS,isomer #4	CN1C=[N+](C2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C2=C1C(=O)N=C[NH]2	3057.1	Semi standard non polar	33892256
7-Methylinosine,2TBDMS,isomer #5	CN1C=[N+](C2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=C1C(=O)N=CN2[Si](C)(C)C(C)(C)C	3190.3	Semi standard non polar	33892256
7-Methylinosine,2TBDMS,isomer #6	CN1C=[N+](C2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=C1C(=O)N=CN2[Si](C)(C)C(C)(C)C	3187.9	Semi standard non polar	33892256
7-Methylinosine,3TBDMS,isomer #1	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C2=C1C(=O)N=C[NH]2	3216.2	Semi standard non polar	33892256
7-Methylinosine,3TBDMS,isomer #2	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C2=C1C(=O)N=CN2[Si](C)(C)C(C)(C)C	3342.9	Semi standard non polar	33892256
7-Methylinosine,3TBDMS,isomer #3	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C2=C1C(=O)N=CN2[Si](C)(C)C(C)(C)C	3348.8	Semi standard non polar	33892256
7-Methylinosine,3TBDMS,isomer #4	CN1C=[N+](C2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C2=C1C(=O)N=CN2[Si](C)(C)C(C)(C)C	3351.8	Semi standard non polar	33892256
7-Methylinosine,4TBDMS,isomer #1	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C2=C1C(=O)N=CN2[Si](C)(C)C(C)(C)C	3485.1	Semi standard non polar	33892256
7-Methylinosine,4TBDMS,isomer #1	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C2=C1C(=O)N=CN2[Si](C)(C)C(C)(C)C	3680.9	Standard non polar	33892256
7-Methylinosine,4TBDMS,isomer #1	CN1C=[N+](C2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C2=C1C(=O)N=CN2[Si](C)(C)C(C)(C)C	3342.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Methylinosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi3-9260000000-73a089c04b3583333ac2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Methylinosine GC-MS (3 TMS) - 70eV, Positive	splash10-052r-9320600000-241c370634af6809981e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Methylinosine 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 - 7-Methylinosine 10V, Positive-QTOF	splash10-0udi-0910000000-146dbb54a52a8785854c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylinosine 20V, Positive-QTOF	splash10-0udi-0900000000-0c27621ece50175a2d00	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylinosine 40V, Positive-QTOF	splash10-00di-1900000000-d6d90662053a4eec9225	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylinosine 10V, Positive-QTOF	splash10-0udi-0910000000-aa2b791d7191373f0ab3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylinosine 20V, Positive-QTOF	splash10-0udi-0900000000-3222ffb615f3fdc62e50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylinosine 40V, Positive-QTOF	splash10-0uk9-1900000000-29f7e30c0ce3a084c5f1	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB023269

KNApSAcK ID

Not Available

Chemspider ID

4444335

KEGG Compound ID

C05276

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135616717

PDB ID

Not Available

ChEBI ID

177720

Food Biomarker Ontology

Not Available

VMH ID

HC01415

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Morris GS, Simmonds HA, Davies PM: Use of biological fluids for the rapid diagnosis of potentially lethal inherited disorders of human purine and pyrimidine metabolism. Biomed Chromatogr. 1986 Jun;1(3):109-18. [PubMed:3506820 ]
Kammerer B, Frickenschmidt A, Muller CE, Laufer S, Gleiter CH, Liebich H: Mass spectrometric identification of modified urinary nucleosides used as potential biomedical markers by LC-ITMS coupling. Anal Bioanal Chem. 2005 Jun;382(4):1017-26. Epub 2005 May 19. [PubMed:15906010 ]
Cho SH, Jung BH, Lee SH, Lee WY, Kong G, Chung BC: Direct determination of nucleosides in the urine of patients with breast cancer using column-switching liquid chromatography-tandem mass spectrometry. Biomed Chromatogr. 2006 Nov;20(11):1229-36. [PubMed:16799933 ]
Yang TH, Hu ML: Intracellular levels of S-adenosylhomocysteine but not homocysteine are highly correlated to the expression of nm23-H1 and the level of 5-methyldeoxycytidine in human hepatoma cells with different invasion activities. Nutr Cancer. 2006;55(2):224-31. [PubMed:17044778 ]
Liu Z, Liu S, Xie Z, Blum W, Perrotti D, Paschka P, Klisovic R, Byrd J, Chan KK, Marcucci G: Characterization of in vitro and in vivo hypomethylating effects of decitabine in acute myeloid leukemia by a rapid, specific and sensitive LC-MS/MS method. Nucleic Acids Res. 2007;35(5):e31. Epub 2007 Jan 30. [PubMed:17264127 ]

Showing metabocard for 7-Methylinosine (HMDB0003950)

MOL for HMDB0003950 (7-Methylinosine)

3D MOL for HMDB0003950 (7-Methylinosine)

3D SDF for HMDB0003950 (7-Methylinosine)

3D-SDF for HMDB0003950 (7-Methylinosine)

PDB for HMDB0003950 (7-Methylinosine)

3D PDB for HMDB0003950 (7-Methylinosine)

SMILES for HMDB0003950 (7-Methylinosine)

INCHI for HMDB0003950 (7-Methylinosine)

Structure for HMDB0003950 (7-Methylinosine)

3D Structure for HMDB0003950 (7-Methylinosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra