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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-04-12 20:58:27 UTC

Update Date

2021-09-14 15:44:58 UTC

HMDB ID

HMDB0006038

Secondary Accession Numbers

HMDB06038

Metabolite Identification

Common Name

3'-O-Methylguanosine

Description

3'-O-Methylguanosine 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 chemical bonds to DNA, it 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. (PMID: 3506820 , 17044778 , 17264127 , 16799933 ).

Structure

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

HMDB0006038
     RDKit          3D
3'-O-Methylguanosine
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.3607    0.1585    1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   -0.0744    0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126    0.0786    0.4399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5211    1.0592   -0.4761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8112    2.4906   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    2.7339   -0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    0.7356   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -0.6093   -0.5131 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0047   -1.2993   -0.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -2.5950    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -2.9376    0.6225 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -1.8648    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228   -1.6387    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -2.5542    1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -0.4007    0.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    0.5991    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    1.9089   -0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645    0.3888   -0.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -0.8306    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -1.1981    0.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1570   -1.9585   -0.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890   -0.5529    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    1.1790    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127   -0.0556    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    0.3617    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    0.8236   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    2.5608    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    3.1641   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592    2.2580   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -0.7200   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -3.3146    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405    2.5800    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    2.1904   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    1.1474   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -1.7398    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -2.0740   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 20  3  1  0
 19  9  1  0
 19 12  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  1
  4 26  1  6
  5 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  6
 10 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 20 35  1  1
 21 36  1  0
M  END


  Mrv0541 02231220322D          

 21 23  0  0  1  0            999 V2000
   18.8186   -5.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7822   -3.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7247   -5.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2414   -4.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2821   -9.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7772   -6.8163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2821   -6.6552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7772   -8.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5676   -7.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8532   -6.6552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0358   -4.6972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5497   -5.3638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0335   -6.0321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8200   -4.9535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4883   -4.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9965   -7.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2586   -7.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9965   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3353   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2821   -8.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5676   -7.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  6  0  0  0
  2 19  1  0  0  0  0
 12  3  1  6  0  0  0
  4 15  1  0  0  0  0
  5 20  2  0  0  0  0
 13  6  1  1  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  1  0  0  0
 16 18  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006038

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O5/c1-20-7-4(2-17)21-10(6(7)18)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
UYARPHAXAJAZLU-KQYNXXCUSA-N

> <FORMULA>
C11H15N5O5

> <MOLECULAR_WEIGHT>
297.2673

> <EXACT_MASS>
297.107318615

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.1614742261622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-1.5454808916666665

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.58849675040626

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9818520242997115

> <JCHEM_PKA_STRONGEST_BASIC>
2.5837945767963615

> <JCHEM_POLAR_SURFACE_AREA>
144.22000000000003

> <JCHEM_REFRACTIVITY>
68.9389

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-3H-purin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006038
     RDKit          3D
3'-O-Methylguanosine
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.3607    0.1585    1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   -0.0744    0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126    0.0786    0.4399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5211    1.0592   -0.4761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8112    2.4906   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    2.7339   -0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    0.7356   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -0.6093   -0.5131 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0047   -1.2993   -0.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -2.5950    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -2.9376    0.6225 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -1.8648    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228   -1.6387    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -2.5542    1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -0.4007    0.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    0.5991    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    1.9089   -0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645    0.3888   -0.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -0.8306    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -1.1981    0.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1570   -1.9585   -0.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890   -0.5529    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    1.1790    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127   -0.0556    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    0.3617    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    0.8236   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    2.5608    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    3.1641   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592    2.2580   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -0.7200   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -3.3146    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405    2.5800    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    2.1904   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    1.1474   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -1.7398    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -2.0740   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 20  3  1  0
 19  9  1  0
 19 12  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  1
  4 26  1  6
  5 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  6
 10 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 20 35  1  1
 21 36  1  0
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      35.128 -10.787   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      33.193  -7.303   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      31.219 -10.010   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      37.784  -8.972   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.393 -17.043   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      33.184 -12.724   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      30.393 -12.423   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      33.184 -15.202   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      29.060 -14.733   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      27.726 -12.423   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      33.667  -8.768   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.759 -10.012   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.663 -11.260   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.131  -9.247   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.378  -8.343   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.727 -13.193   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.083 -13.963   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.727 -14.733   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.226  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.393 -15.503   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.060 -13.193   0.000  0.00  0.00           C+0
CONECT    1   13   14                                                       
CONECT    2   11   19                                                       
CONECT    3   12                                                            
CONECT    4   15                                                            
CONECT    5   20                                                            
CONECT    6   13   16   17                                                  
CONECT    7   16   21                                                       
CONECT    8   17   18                                                       
CONECT    9   20   21                                                       
CONECT   10   21                                                            
CONECT   11    2   12   14                                                  
CONECT   12    3   11   13                                                  
CONECT   13    1    6   12                                                  
CONECT   14    1   11   15                                                  
CONECT   15    4   14                                                       
CONECT   16    6    7   18                                                  
CONECT   17    6    8                                                       
CONECT   18    8   16   20                                                  
CONECT   19    2                                                            
CONECT   20    5    9   18                                                  
CONECT   21    7    9   10                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0006038
HETATM    1  C1  UNL     1      -4.361   0.159   1.287  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.550  -0.074   0.175  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.213   0.079   0.440  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.521   1.059  -0.476  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.811   2.491  -0.100  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.149   2.734  -0.356  1.00  0.00           O  
HETATM    7  O3  UNL     1      -0.169   0.736  -0.242  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.167  -0.609  -0.513  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.005  -1.299  -0.075  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.051  -2.595   0.249  1.00  0.00           C  
HETATM   11  N2  UNL     1       2.303  -2.938   0.623  1.00  0.00           N  
HETATM   12  C7  UNL     1       3.090  -1.865   0.545  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.423  -1.639   0.799  1.00  0.00           C  
HETATM   14  O4  UNL     1       5.176  -2.554   1.195  1.00  0.00           O  
HETATM   15  N3  UNL     1       4.897  -0.401   0.609  1.00  0.00           N  
HETATM   16  C9  UNL     1       4.071   0.599   0.176  1.00  0.00           C  
HETATM   17  N4  UNL     1       4.565   1.909  -0.026  1.00  0.00           N  
HETATM   18  N5  UNL     1       2.765   0.389  -0.076  1.00  0.00           N  
HETATM   19  C10 UNL     1       2.256  -0.831   0.102  1.00  0.00           C  
HETATM   20  C11 UNL     1      -1.413  -1.198   0.153  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.157  -1.959  -0.745  1.00  0.00           O  
HETATM   22  H1  UNL     1      -4.089  -0.553   2.079  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.257   1.179   1.686  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.413  -0.056   0.964  1.00  0.00           H  
HETATM   25  H4  UNL     1      -2.052   0.362   1.506  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.738   0.824  -1.518  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.684   2.561   1.015  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.142   3.164  -0.645  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.459   2.258  -1.173  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.343  -0.720  -1.620  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.241  -3.315   0.236  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.540   2.580   0.758  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.944   2.190  -0.942  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.126   1.147  -0.407  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.174  -1.740   1.076  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.591  -2.074  -1.549  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4   20   25
CONECT    4    5    7   26
CONECT    5    6   27   28
CONECT    6   29
CONECT    7    8
CONECT    8    9   20   30
CONECT    9   10   19
CONECT   10   11   11   31
CONECT   11   12
CONECT   12   13   19   19
CONECT   13   14   14   15
CONECT   15   16   16
CONECT   16   17   18
CONECT   17   32   33
CONECT   18   19   34
CONECT   20   21   35
CONECT   21   36
END

HMDB0006038
     RDKit          3D
3'-O-Methylguanosine
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.3607    0.1585    1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   -0.0744    0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126    0.0786    0.4399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5211    1.0592   -0.4761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8112    2.4906   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    2.7339   -0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    0.7356   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -0.6093   -0.5131 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0047   -1.2993   -0.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -2.5950    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -2.9376    0.6225 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -1.8648    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228   -1.6387    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -2.5542    1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -0.4007    0.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    0.5991    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    1.9089   -0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645    0.3888   -0.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -0.8306    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -1.1981    0.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1570   -1.9585   -0.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890   -0.5529    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    1.1790    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127   -0.0556    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    0.3617    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    0.8236   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    2.5608    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    3.1641   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592    2.2580   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -0.7200   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -3.3146    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405    2.5800    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    2.1904   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    1.1474   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -1.7398    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -2.0740   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 20  3  1  0
 19  9  1  0
 19 12  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  1
  4 26  1  6
  5 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  6
 10 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 20 35  1  1
 21 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-OMG	ChEBI
3'-O-Methyl-guanosine	HMDB

Chemical Formula

C₁₁H₁₅N₅O₅

Average Molecular Weight

297.2673

Monoisotopic Molecular Weight

297.107318615

IUPAC Name

2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6,9-dihydro-3H-purin-6-one

Traditional Name

2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-3H-purin-6-one

CAS Registry Number

10300-27-3

SMILES

CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)N1C=NC2=C1NC(N)=NC2=O

InChI Identifier

InChI=1S/C11H15N5O5/c1-20-7-4(2-17)21-10(6(7)18)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1

InChI Key

UYARPHAXAJAZLU-KQYNXXCUSA-N

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
Imidazopyrimidine
Purine
Hydroxypyrimidine
Monosaccharide
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Dialkyl ether
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methylguanosine (CHEBI:70867 )

Ontology

Not Available

Endogenous (HMDB: HMDB0006038)

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	263 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	163.776	30932474
[M-H]-	Not Available	163.776	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000141

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.8 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.5	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	7.98	ChemAxon
pKa (Strongest Basic)	2.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.94 m³·mol⁻¹	ChemAxon
Polarizability	28.16 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]+	169.531	31661259
DarkChem	[M-H]-	163.831	31661259
DeepCCS	[M+H]+	161.377	30932474
DeepCCS	[M-H]-	158.982	30932474
DeepCCS	[M-2H]-	193.154	30932474
DeepCCS	[M+Na]+	167.802	30932474
AllCCS	[M+H]+	166.5	32859911
AllCCS	[M+H-H2O]+	163.2	32859911
AllCCS	[M+NH4]+	169.5	32859911
AllCCS	[M+Na]+	170.4	32859911
AllCCS	[M-H]-	165.9	32859911
AllCCS	[M+Na-2H]-	165.5	32859911
AllCCS	[M+HCOO]-	165.2	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.	2.13 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0465 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.32 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	107.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1102.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	215.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	80.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	49.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	300.3 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	282.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	593.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	639.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	208.0 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	924.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	185.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	184.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	500.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	236.2 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	165.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-O-Methylguanosine	CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)N1C=NC2=C1NC(N)=NC2=O	3479.6	Standard polar	33892256
3'-O-Methylguanosine	CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)N1C=NC2=C1NC(N)=NC2=O	2318.9	Standard non polar	33892256
3'-O-Methylguanosine	CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)N1C=NC2=C1NC(N)=NC2=O	3062.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-O-Methylguanosine,1TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N)=NC3=O)[C@@H]1O	2693.9	Semi standard non polar	33892256
3'-O-Methylguanosine,1TMS,isomer #2	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C(N)=NC3=O)[C@@H]1O[Si](C)(C)C	2688.5	Semi standard non polar	33892256
3'-O-Methylguanosine,1TMS,isomer #3	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C(N[Si](C)(C)C)=NC3=O)[C@@H]1O	2723.3	Semi standard non polar	33892256
3'-O-Methylguanosine,1TMS,isomer #4	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N)=NC3=O)[C@@H]1O	2763.3	Semi standard non polar	33892256
3'-O-Methylguanosine,2TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N)=NC3=O)[C@@H]1O[Si](C)(C)C	2634.8	Semi standard non polar	33892256
3'-O-Methylguanosine,2TMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N[Si](C)(C)C)=NC3=O)[C@@H]1O	2652.3	Semi standard non polar	33892256
3'-O-Methylguanosine,2TMS,isomer #3	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N)=NC3=O)[C@@H]1O	2709.9	Semi standard non polar	33892256
3'-O-Methylguanosine,2TMS,isomer #4	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C(N[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	2670.1	Semi standard non polar	33892256
3'-O-Methylguanosine,2TMS,isomer #5	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N)=NC3=O)[C@@H]1O[Si](C)(C)C	2722.4	Semi standard non polar	33892256
3'-O-Methylguanosine,2TMS,isomer #6	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O	2680.3	Semi standard non polar	33892256
3'-O-Methylguanosine,2TMS,isomer #7	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N[Si](C)(C)C)=NC3=O)[C@@H]1O	2754.7	Semi standard non polar	33892256
3'-O-Methylguanosine,3TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	2660.9	Semi standard non polar	33892256
3'-O-Methylguanosine,3TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	2910.8	Standard non polar	33892256
3'-O-Methylguanosine,3TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	3978.8	Standard polar	33892256
3'-O-Methylguanosine,3TMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N)=NC3=O)[C@@H]1O[Si](C)(C)C	2688.8	Semi standard non polar	33892256
3'-O-Methylguanosine,3TMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N)=NC3=O)[C@@H]1O[Si](C)(C)C	2859.4	Standard non polar	33892256
3'-O-Methylguanosine,3TMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N)=NC3=O)[C@@H]1O[Si](C)(C)C	4171.2	Standard polar	33892256
3'-O-Methylguanosine,3TMS,isomer #3	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O	2686.0	Semi standard non polar	33892256
3'-O-Methylguanosine,3TMS,isomer #3	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O	2994.0	Standard non polar	33892256
3'-O-Methylguanosine,3TMS,isomer #3	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O	3840.8	Standard polar	33892256
3'-O-Methylguanosine,3TMS,isomer #4	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N[Si](C)(C)C)=NC3=O)[C@@H]1O	2732.8	Semi standard non polar	33892256
3'-O-Methylguanosine,3TMS,isomer #4	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N[Si](C)(C)C)=NC3=O)[C@@H]1O	2944.9	Standard non polar	33892256
3'-O-Methylguanosine,3TMS,isomer #4	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N[Si](C)(C)C)=NC3=O)[C@@H]1O	3914.9	Standard polar	33892256
3'-O-Methylguanosine,3TMS,isomer #5	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	2691.9	Semi standard non polar	33892256
3'-O-Methylguanosine,3TMS,isomer #5	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	2998.6	Standard non polar	33892256
3'-O-Methylguanosine,3TMS,isomer #5	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	3806.0	Standard polar	33892256
3'-O-Methylguanosine,3TMS,isomer #6	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	2739.2	Semi standard non polar	33892256
3'-O-Methylguanosine,3TMS,isomer #6	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	2937.3	Standard non polar	33892256
3'-O-Methylguanosine,3TMS,isomer #6	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	3875.1	Standard polar	33892256
3'-O-Methylguanosine,3TMS,isomer #7	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O	2798.0	Semi standard non polar	33892256
3'-O-Methylguanosine,3TMS,isomer #7	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O	3047.4	Standard non polar	33892256
3'-O-Methylguanosine,3TMS,isomer #7	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O	3795.5	Standard polar	33892256
3'-O-Methylguanosine,4TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	2740.7	Semi standard non polar	33892256
3'-O-Methylguanosine,4TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	2975.5	Standard non polar	33892256
3'-O-Methylguanosine,4TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	3538.5	Standard polar	33892256
3'-O-Methylguanosine,4TMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	2744.0	Semi standard non polar	33892256
3'-O-Methylguanosine,4TMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	2912.3	Standard non polar	33892256
3'-O-Methylguanosine,4TMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	3592.3	Standard polar	33892256
3'-O-Methylguanosine,4TMS,isomer #3	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O	2789.2	Semi standard non polar	33892256
3'-O-Methylguanosine,4TMS,isomer #3	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O	3027.5	Standard non polar	33892256
3'-O-Methylguanosine,4TMS,isomer #3	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O	3494.8	Standard polar	33892256
3'-O-Methylguanosine,4TMS,isomer #4	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	2798.0	Semi standard non polar	33892256
3'-O-Methylguanosine,4TMS,isomer #4	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	3040.0	Standard non polar	33892256
3'-O-Methylguanosine,4TMS,isomer #4	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	3458.0	Standard polar	33892256
3'-O-Methylguanosine,5TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	2836.8	Semi standard non polar	33892256
3'-O-Methylguanosine,5TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	3011.9	Standard non polar	33892256
3'-O-Methylguanosine,5TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C	3237.6	Standard polar	33892256
3'-O-Methylguanosine,1TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N)=NC3=O)[C@@H]1O	2885.0	Semi standard non polar	33892256
3'-O-Methylguanosine,1TBDMS,isomer #2	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C(N)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	2866.7	Semi standard non polar	33892256
3'-O-Methylguanosine,1TBDMS,isomer #3	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O	2882.2	Semi standard non polar	33892256
3'-O-Methylguanosine,1TBDMS,isomer #4	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N)=NC3=O)[C@@H]1O	2903.3	Semi standard non polar	33892256
3'-O-Methylguanosine,2TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3007.1	Semi standard non polar	33892256
3'-O-Methylguanosine,2TBDMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O	3019.0	Semi standard non polar	33892256
3'-O-Methylguanosine,2TBDMS,isomer #3	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N)=NC3=O)[C@@H]1O	3085.1	Semi standard non polar	33892256
3'-O-Methylguanosine,2TBDMS,isomer #4	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3003.3	Semi standard non polar	33892256
3'-O-Methylguanosine,2TBDMS,isomer #5	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3073.6	Semi standard non polar	33892256
3'-O-Methylguanosine,2TBDMS,isomer #6	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O	3049.8	Semi standard non polar	33892256
3'-O-Methylguanosine,2TBDMS,isomer #7	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O	3094.8	Semi standard non polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3209.1	Semi standard non polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3487.5	Standard non polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	4018.9	Standard polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3256.0	Semi standard non polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3464.8	Standard non polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	4161.4	Standard polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #3	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O	3203.4	Semi standard non polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #3	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O	3551.9	Standard non polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #3	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O	3887.1	Standard polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #4	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O	3264.1	Semi standard non polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #4	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O	3525.1	Standard non polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #4	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O	3923.7	Standard polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #5	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3201.0	Semi standard non polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #5	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3573.7	Standard non polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #5	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3859.6	Standard polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #6	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3257.7	Semi standard non polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #6	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3530.8	Standard non polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #6	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3893.7	Standard polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #7	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O	3282.5	Semi standard non polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #7	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O	3611.7	Standard non polar	33892256
3'-O-Methylguanosine,3TBDMS,isomer #7	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O	3815.3	Standard polar	33892256
3'-O-Methylguanosine,4TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3403.2	Semi standard non polar	33892256
3'-O-Methylguanosine,4TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3713.7	Standard non polar	33892256
3'-O-Methylguanosine,4TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3759.6	Standard polar	33892256
3'-O-Methylguanosine,4TBDMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3452.9	Semi standard non polar	33892256
3'-O-Methylguanosine,4TBDMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3671.6	Standard non polar	33892256
3'-O-Methylguanosine,4TBDMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3800.5	Standard polar	33892256
3'-O-Methylguanosine,4TBDMS,isomer #3	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O	3460.7	Semi standard non polar	33892256
3'-O-Methylguanosine,4TBDMS,isomer #3	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O	3762.7	Standard non polar	33892256
3'-O-Methylguanosine,4TBDMS,isomer #3	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O	3703.2	Standard polar	33892256
3'-O-Methylguanosine,4TBDMS,isomer #4	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3465.6	Semi standard non polar	33892256
3'-O-Methylguanosine,4TBDMS,isomer #4	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3778.4	Standard non polar	33892256
3'-O-Methylguanosine,4TBDMS,isomer #4	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3673.5	Standard polar	33892256
3'-O-Methylguanosine,5TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3656.1	Semi standard non polar	33892256
3'-O-Methylguanosine,5TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3850.7	Standard non polar	33892256
3'-O-Methylguanosine,5TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3602.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-O-Methylguanosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-007c-9320000000-a45c28e7d4a162bff5e6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-O-Methylguanosine GC-MS (2 TMS) - 70eV, Positive	splash10-0592-4921000000-ca1307a112db163864a5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-O-Methylguanosine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3'-O-Methylguanosine 35V, Negative-QTOF	splash10-03dj-0910000000-2a344b5dc7761621cdb0	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylguanosine 10V, Positive-QTOF	splash10-0udi-0940000000-18f0214f63b3ea1712a2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylguanosine 20V, Positive-QTOF	splash10-0udi-0900000000-ee3c0cf719ddeda0ce90	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylguanosine 40V, Positive-QTOF	splash10-0udr-0900000000-165eaae08a8f4384a473	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylguanosine 10V, Negative-QTOF	splash10-0f6t-0490000000-abe3f6b4224f76721a77	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylguanosine 20V, Negative-QTOF	splash10-0udi-0900000000-5d454c5b699b2630b62b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylguanosine 40V, Negative-QTOF	splash10-0pbc-4900000000-b26752858470579e4fe8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylguanosine 10V, Positive-QTOF	splash10-0udi-0900000000-361a2474138028086bb3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylguanosine 20V, Positive-QTOF	splash10-0udi-0900000000-e4f63a292fa80bd152db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylguanosine 40V, Positive-QTOF	splash10-0f79-1900000000-df57ad6bf2c6c29c8535	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylguanosine 10V, Negative-QTOF	splash10-0002-0290000000-bf93be1dd1c5bd53bc36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylguanosine 20V, Negative-QTOF	splash10-0udi-0920000000-e776feba748389e952d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylguanosine 40V, Negative-QTOF	splash10-0kal-3900000000-ade1ae25004ec1352c2d	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)	2021-09-24	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

FDB023814

KNApSAcK ID

Not Available

Chemspider ID

87746

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

97217

PDB ID

Not Available

ChEBI ID

70867

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Kore Anilkumar R; Parmar Gaurang; Reddy Srinu An efficient process for synthesis of 2'-O-methyl and 3'-O-methyl guanosine from 2-aminoadenosine using diazomethane and the catalyst stannous chloride. Nucleosides, nucleotides & nucleic acids (2006), 25(3), 307-14.

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 ]
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 3'-O-Methylguanosine (HMDB0006038)

MOL for HMDB0006038 (3'-O-Methylguanosine)

3D MOL for HMDB0006038 (3'-O-Methylguanosine)

3D SDF for HMDB0006038 (3'-O-Methylguanosine)

3D-SDF for HMDB0006038 (3'-O-Methylguanosine)

PDB for HMDB0006038 (3'-O-Methylguanosine)

3D PDB for HMDB0006038 (3'-O-Methylguanosine)

SMILES for HMDB0006038 (3'-O-Methylguanosine)

INCHI for HMDB0006038 (3'-O-Methylguanosine)

Structure for HMDB0006038 (3'-O-Methylguanosine)

3D Structure for HMDB0006038 (3'-O-Methylguanosine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra