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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2007-04-12 16:06:58 UTC

Update Date

2022-09-22 18:34:18 UTC

HMDB ID

HMDB0005862

Secondary Accession Numbers

HMDB05862

Metabolite Identification

Common Name

2-Methylguanosine

Description

2-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, 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. (PMID: 17336316 , 17154124 , 3506820 , 17044778 , 17264127 ).

Structure

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

HMDB0005862
     RDKit          3D
2-Methylguanosine
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.4709    1.3735    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    1.1953    0.7422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    0.2288    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -0.6091   -0.8514 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -1.5238   -1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -2.3143   -2.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -1.6253   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -2.3985   -1.4924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -2.0576   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -1.0568    0.0329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -0.3670    0.9586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2676   -0.9887    0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -0.1240    0.5366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2980   -0.7378   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268   -1.3112   -1.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    1.0303   -0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2500    2.2205   -0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444    1.0722    0.6370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5256    1.7386    1.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -0.7707   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    0.1190    0.4231 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082    2.4532    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975    0.9506   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467    0.8695    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.8073    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -2.5250   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -0.4956    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464    0.3062    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -1.4888    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121    0.0816   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718   -2.1765   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    0.7634   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    2.9523   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    1.5482    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    1.1024    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    0.7579    1.1551 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21  3  1  0
 20  7  2  0
 18 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  9 26  1  0
 11 27  1  1
 13 28  1  1
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  6
 17 33  1  0
 18 34  1  6
 19 35  1  0
 21 36  1  0
M  END

  Mrv0541 02231220312D          

 21 23  0  0  1  0            999 V2000
   18.2612   -5.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1966   -6.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1997   -4.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0467   -3.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9936   -9.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4886   -6.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9936   -6.7610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4886   -8.2499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2791   -7.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5646   -6.7610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7450   -6.1379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5300   -5.8844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5314   -5.0594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7472   -4.8030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4937   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7080   -7.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9701   -7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7080   -7.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9936   -8.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2791   -7.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8501   -7.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
 12  2  1  1  0  0  0
 13  3  1  1  0  0  0
  4 15  1  0  0  0  0
  5 19  2  0  0  0  0
 11  6  1  6  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 20  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005862

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

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

> <INCHI_KEY>
SLEHROROQDYRAW-KQYNXXCUSA-N

> <FORMULA>
C11H15N5O5

> <MOLECULAR_WEIGHT>
297.2673

> <EXACT_MASS>
297.107318615

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.385544043702183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(methylamino)-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-1.9109979963333332

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.456221354858258

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.91761367621541

> <JCHEM_PKA_STRONGEST_BASIC>
2.580148162857933

> <JCHEM_POLAR_SURFACE_AREA>
141.23000000000002

> <JCHEM_REFRACTIVITY>
68.9623

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(methylamino)-3H-purin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005862
     RDKit          3D
2-Methylguanosine
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.4709    1.3735    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    1.1953    0.7422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    0.2288    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -0.6091   -0.8514 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -1.5238   -1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -2.3143   -2.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -1.6253   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -2.3985   -1.4924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -2.0576   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -1.0568    0.0329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -0.3670    0.9586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2676   -0.9887    0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -0.1240    0.5366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2980   -0.7378   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268   -1.3112   -1.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    1.0303   -0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2500    2.2205   -0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444    1.0722    0.6370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5256    1.7386    1.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -0.7707   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    0.1190    0.4231 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082    2.4532    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975    0.9506   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467    0.8695    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.8073    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -2.5250   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -0.4956    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464    0.3062    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -1.4888    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121    0.0816   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718   -2.1765   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    0.7634   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    2.9523   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    1.5482    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    1.1024    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    0.7579    1.1551 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21  3  1  0
 20  7  2  0
 18 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  9 26  1  0
 11 27  1  1
 13 28  1  1
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  6
 17 33  1  0
 18 34  1  6
 19 35  1  0
 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      34.088 -10.210   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      37.700 -11.891   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      37.706  -8.541   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      35.554  -6.358   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.721 -17.241   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      34.512 -12.921   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      31.721 -12.621   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      34.512 -15.400   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      30.388 -14.931   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      29.054 -12.621   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      34.991 -11.457   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.456 -10.984   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.459  -9.444   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.995  -8.966   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.522  -7.500   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.055 -13.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.411 -14.161   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.055 -14.931   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.721 -15.701   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.388 -13.391   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.720 -13.391   0.000  0.00  0.00           C+0
CONECT    1   11   14                                                       
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   15                                                            
CONECT    5   19                                                            
CONECT    6   11   16   17                                                  
CONECT    7   16   20                                                       
CONECT    8   17   18                                                       
CONECT    9   19   20                                                       
CONECT   10   20   21                                                       
CONECT   11    1    6   12                                                  
CONECT   12    2   11   13                                                  
CONECT   13    3   12   14                                                  
CONECT   14    1   13   15                                                  
CONECT   15    4   14                                                       
CONECT   16    6    7   18                                                  
CONECT   17    6    8                                                       
CONECT   18    8   16   19                                                  
CONECT   19    5    9   18                                                  
CONECT   20    7    9   10                                                  
CONECT   21   10                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0005862
HETATM    1  C1  UNL     1       5.471   1.374   0.447  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.065   1.195   0.742  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.272   0.229   0.099  1.00  0.00           C  
HETATM    4  N2  UNL     1       3.778  -0.609  -0.851  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.997  -1.524  -1.450  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.424  -2.314  -2.330  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.665  -1.625  -1.108  1.00  0.00           C  
HETATM    8  N3  UNL     1       0.635  -2.399  -1.492  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.466  -2.058  -0.812  1.00  0.00           C  
HETATM   10  N4  UNL     1      -0.188  -1.057   0.033  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.042  -0.367   0.959  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.268  -0.989   0.969  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.228  -0.124   0.537  1.00  0.00           C  
HETATM   14  C8  UNL     1      -4.298  -0.738  -0.328  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.827  -1.311  -1.485  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.537   1.030  -0.151  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.250   2.221  -0.039  1.00  0.00           O  
HETATM   18  C10 UNL     1      -1.244   1.072   0.637  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.526   1.739   1.847  1.00  0.00           O  
HETATM   20  C11 UNL     1       1.137  -0.771  -0.135  1.00  0.00           C  
HETATM   21  N5  UNL     1       1.972   0.119   0.423  1.00  0.00           N  
HETATM   22  H1  UNL     1       5.708   2.453   0.401  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.698   0.951  -0.564  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.047   0.870   1.242  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.628   1.807   1.459  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.424  -2.525  -0.934  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.625  -0.496   2.002  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.746   0.306   1.426  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.897  -1.489   0.222  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.012   0.082  -0.590  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.272  -2.177  -1.707  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.353   0.763  -1.213  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.633   2.952  -0.287  1.00  0.00           H  
HETATM   34  H13 UNL     1      -0.428   1.548   0.077  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.796   1.102   2.558  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.564   0.758   1.155  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25
CONECT    3    4    4   21
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   20   20
CONECT    8    9    9
CONECT    9   10   26
CONECT   10   11   20
CONECT   11   12   18   27
CONECT   12   13
CONECT   13   14   16   28
CONECT   14   15   29   30
CONECT   15   31
CONECT   16   17   18   32
CONECT   17   33
CONECT   18   19   34
CONECT   19   35
CONECT   20   21
CONECT   21   36
END

HMDB0005862
     RDKit          3D
2-Methylguanosine
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.4709    1.3735    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    1.1953    0.7422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    0.2288    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -0.6091   -0.8514 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -1.5238   -1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -2.3143   -2.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -1.6253   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -2.3985   -1.4924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -2.0576   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -1.0568    0.0329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -0.3670    0.9586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2676   -0.9887    0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -0.1240    0.5366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2980   -0.7378   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268   -1.3112   -1.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    1.0303   -0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2500    2.2205   -0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444    1.0722    0.6370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5256    1.7386    1.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -0.7707   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    0.1190    0.4231 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082    2.4532    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975    0.9506   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467    0.8695    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.8073    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -2.5250   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -0.4956    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464    0.3062    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -1.4888    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121    0.0816   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718   -2.1765   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    0.7634   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    2.9523   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    1.5482    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    1.1024    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    0.7579    1.1551 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21  3  1  0
 20  7  2  0
 18 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  9 26  1  0
 11 27  1  1
 13 28  1  1
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  6
 17 33  1  0
 18 34  1  6
 19 35  1  0
 21 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(Methylamino)-9-(beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one	ChEBI
7-Methylguanosine	ChEBI
m2g	ChEBI
2-(Methylamino)-9-(b-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one	Generator
2-(Methylamino)-9-(β-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one	Generator
N(2)-Methylguanosine	HMDB
N-Methyl guanosine	HMDB
N-Methyl-guanosine	HMDB
N-Methylguanosine	HMDB
2-Methylguanosine	ChEBI

Chemical Formula

C₁₁H₁₅N₅O₅

Average Molecular Weight

297.2673

Monoisotopic Molecular Weight

297.107318615

IUPAC Name

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(methylamino)-6,9-dihydro-3H-purin-6-one

Traditional Name

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(methylamino)-3H-purin-6-one

CAS Registry Number

2140-77-4

SMILES

CNC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChI Identifier

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

InChI Key

SLEHROROQDYRAW-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
6-oxopurine
Hypoxanthine
Pentose monosaccharide
Purinone
Imidazopyrimidine
Purine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Pyrimidone
Monosaccharide
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Secondary amine
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Primary alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methylguanosine (CHEBI:19702 )

Ontology

Not Available

Placenta (HMDB: HMDB0005862)

Source

Endogenous

Endogenous (HMDB: HMDB0005862)

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)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	11.6 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-1.9	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	7.92	ChemAxon
pKa (Strongest Basic)	2.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.96 m³·mol⁻¹	ChemAxon
Polarizability	28.39 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]+	164.975	31661259
DarkChem	[M-H]-	163.757	31661259
DeepCCS	[M+H]+	163.628	30932474
DeepCCS	[M-H]-	161.232	30932474
DeepCCS	[M-2H]-	195.099	30932474
DeepCCS	[M+Na]+	170.022	30932474
AllCCS	[M+H]+	166.7	32859911
AllCCS	[M+H-H2O]+	163.4	32859911
AllCCS	[M+NH4]+	169.7	32859911
AllCCS	[M+Na]+	170.6	32859911
AllCCS	[M-H]-	166.7	32859911
AllCCS	[M+Na-2H]-	166.3	32859911
AllCCS	[M+HCOO]-	165.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylguanosine	CNC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	4003.8	Standard polar	33892256
2-Methylguanosine	CNC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2199.1	Standard non polar	33892256
2-Methylguanosine	CNC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	3145.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methylguanosine,1TMS,isomer #1	CNC1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O)C=N2	2835.5	Semi standard non polar	33892256
2-Methylguanosine,1TMS,isomer #2	CNC1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O)C=N2	2832.9	Semi standard non polar	33892256
2-Methylguanosine,1TMS,isomer #3	CNC1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C)C=N2	2840.7	Semi standard non polar	33892256
2-Methylguanosine,1TMS,isomer #4	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C=N2)[Si](C)(C)C	2798.8	Semi standard non polar	33892256
2-Methylguanosine,1TMS,isomer #5	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=N2)N1[Si](C)(C)C	2835.8	Semi standard non polar	33892256
2-Methylguanosine,2TMS,isomer #1	CNC1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)C=N2	2756.6	Semi standard non polar	33892256
2-Methylguanosine,2TMS,isomer #10	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=N2)N1[Si](C)(C)C)[Si](C)(C)C	2810.9	Semi standard non polar	33892256
2-Methylguanosine,2TMS,isomer #2	CNC1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)C=N2	2763.2	Semi standard non polar	33892256
2-Methylguanosine,2TMS,isomer #3	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O)C=N2)[Si](C)(C)C	2738.5	Semi standard non polar	33892256
2-Methylguanosine,2TMS,isomer #4	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]3O)C=N2)N1[Si](C)(C)C	2774.2	Semi standard non polar	33892256
2-Methylguanosine,2TMS,isomer #5	CNC1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2	2764.2	Semi standard non polar	33892256
2-Methylguanosine,2TMS,isomer #6	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C	2761.4	Semi standard non polar	33892256
2-Methylguanosine,2TMS,isomer #7	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]3O)C=N2)N1[Si](C)(C)C	2803.1	Semi standard non polar	33892256
2-Methylguanosine,2TMS,isomer #8	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C	2756.2	Semi standard non polar	33892256
2-Methylguanosine,2TMS,isomer #9	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	2794.6	Semi standard non polar	33892256
2-Methylguanosine,3TMS,isomer #1	CNC1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2	2722.2	Semi standard non polar	33892256
2-Methylguanosine,3TMS,isomer #10	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C)[Si](C)(C)C	2811.7	Semi standard non polar	33892256
2-Methylguanosine,3TMS,isomer #2	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C	2720.1	Semi standard non polar	33892256
2-Methylguanosine,3TMS,isomer #3	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C=N2)N1[Si](C)(C)C	2744.0	Semi standard non polar	33892256
2-Methylguanosine,3TMS,isomer #4	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C	2718.3	Semi standard non polar	33892256
2-Methylguanosine,3TMS,isomer #5	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	2742.9	Semi standard non polar	33892256
2-Methylguanosine,3TMS,isomer #6	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]3O)C=N2)N1[Si](C)(C)C)[Si](C)(C)C	2778.1	Semi standard non polar	33892256
2-Methylguanosine,3TMS,isomer #7	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C	2731.5	Semi standard non polar	33892256
2-Methylguanosine,3TMS,isomer #8	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	2752.5	Semi standard non polar	33892256
2-Methylguanosine,3TMS,isomer #9	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]3O)C=N2)N1[Si](C)(C)C)[Si](C)(C)C	2814.1	Semi standard non polar	33892256
2-Methylguanosine,4TMS,isomer #1	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C	2759.1	Semi standard non polar	33892256
2-Methylguanosine,4TMS,isomer #1	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C	2943.8	Standard non polar	33892256
2-Methylguanosine,4TMS,isomer #1	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=N2)[Si](C)(C)C	3529.5	Standard polar	33892256
2-Methylguanosine,4TMS,isomer #2	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	2754.2	Semi standard non polar	33892256
2-Methylguanosine,4TMS,isomer #2	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	2914.2	Standard non polar	33892256
2-Methylguanosine,4TMS,isomer #2	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C	3572.3	Standard polar	33892256
2-Methylguanosine,4TMS,isomer #3	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C=N2)N1[Si](C)(C)C)[Si](C)(C)C	2782.5	Semi standard non polar	33892256
2-Methylguanosine,4TMS,isomer #3	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C=N2)N1[Si](C)(C)C)[Si](C)(C)C	2998.5	Standard non polar	33892256
2-Methylguanosine,4TMS,isomer #3	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C=N2)N1[Si](C)(C)C)[Si](C)(C)C	3479.9	Standard polar	33892256
2-Methylguanosine,4TMS,isomer #4	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C)[Si](C)(C)C	2778.9	Semi standard non polar	33892256
2-Methylguanosine,4TMS,isomer #4	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C)[Si](C)(C)C	3012.8	Standard non polar	33892256
2-Methylguanosine,4TMS,isomer #4	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C)[Si](C)(C)C	3523.0	Standard polar	33892256
2-Methylguanosine,4TMS,isomer #5	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C)[Si](C)(C)C	2795.1	Semi standard non polar	33892256
2-Methylguanosine,4TMS,isomer #5	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C)[Si](C)(C)C	3003.2	Standard non polar	33892256
2-Methylguanosine,4TMS,isomer #5	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C)[Si](C)(C)C	3452.4	Standard polar	33892256
2-Methylguanosine,5TMS,isomer #1	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C)[Si](C)(C)C	2819.9	Semi standard non polar	33892256
2-Methylguanosine,5TMS,isomer #1	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C)[Si](C)(C)C	2979.9	Standard non polar	33892256
2-Methylguanosine,5TMS,isomer #1	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=N2)N1[Si](C)(C)C)[Si](C)(C)C	3240.4	Standard polar	33892256
2-Methylguanosine,1TBDMS,isomer #1	CNC1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O)C=N2	3050.2	Semi standard non polar	33892256
2-Methylguanosine,1TBDMS,isomer #2	CNC1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2	3044.4	Semi standard non polar	33892256
2-Methylguanosine,1TBDMS,isomer #3	CNC1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2	3054.2	Semi standard non polar	33892256
2-Methylguanosine,1TBDMS,isomer #4	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C	3021.7	Semi standard non polar	33892256
2-Methylguanosine,1TBDMS,isomer #5	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=N2)N1[Si](C)(C)C(C)(C)C	3030.8	Semi standard non polar	33892256
2-Methylguanosine,2TBDMS,isomer #1	CNC1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2	3162.6	Semi standard non polar	33892256
2-Methylguanosine,2TBDMS,isomer #10	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3177.2	Semi standard non polar	33892256
2-Methylguanosine,2TBDMS,isomer #2	CNC1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2	3169.1	Semi standard non polar	33892256
2-Methylguanosine,2TBDMS,isomer #3	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C	3143.8	Semi standard non polar	33892256
2-Methylguanosine,2TBDMS,isomer #4	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)C=N2)N1[Si](C)(C)C(C)(C)C	3172.8	Semi standard non polar	33892256
2-Methylguanosine,2TBDMS,isomer #5	CNC1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2	3141.7	Semi standard non polar	33892256
2-Methylguanosine,2TBDMS,isomer #6	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C	3155.9	Semi standard non polar	33892256
2-Methylguanosine,2TBDMS,isomer #7	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=N2)N1[Si](C)(C)C(C)(C)C	3184.0	Semi standard non polar	33892256
2-Methylguanosine,2TBDMS,isomer #8	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C	3150.0	Semi standard non polar	33892256
2-Methylguanosine,2TBDMS,isomer #9	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3176.7	Semi standard non polar	33892256
2-Methylguanosine,3TBDMS,isomer #1	CNC1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2	3313.2	Semi standard non polar	33892256
2-Methylguanosine,3TBDMS,isomer #10	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3356.4	Semi standard non polar	33892256
2-Methylguanosine,3TBDMS,isomer #2	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C=N2)[Si](C)(C)C(C)(C)C	3300.0	Semi standard non polar	33892256
2-Methylguanosine,3TBDMS,isomer #3	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=N2)N1[Si](C)(C)C(C)(C)C	3338.9	Semi standard non polar	33892256
2-Methylguanosine,3TBDMS,isomer #4	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C	3301.4	Semi standard non polar	33892256
2-Methylguanosine,3TBDMS,isomer #5	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3347.2	Semi standard non polar	33892256
2-Methylguanosine,3TBDMS,isomer #6	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3350.5	Semi standard non polar	33892256
2-Methylguanosine,3TBDMS,isomer #7	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C	3291.4	Semi standard non polar	33892256
2-Methylguanosine,3TBDMS,isomer #8	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3325.7	Semi standard non polar	33892256
2-Methylguanosine,3TBDMS,isomer #9	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3356.1	Semi standard non polar	33892256
2-Methylguanosine,4TBDMS,isomer #1	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C	3484.7	Semi standard non polar	33892256
2-Methylguanosine,4TBDMS,isomer #1	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C	3734.1	Standard non polar	33892256
2-Methylguanosine,4TBDMS,isomer #1	CN(C1=NC(=O)C2=C([NH]1)N([C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C	3798.9	Standard polar	33892256
2-Methylguanosine,4TBDMS,isomer #2	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3525.5	Semi standard non polar	33892256
2-Methylguanosine,4TBDMS,isomer #2	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3701.1	Standard non polar	33892256
2-Methylguanosine,4TBDMS,isomer #2	CNC1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C	3804.6	Standard polar	33892256
2-Methylguanosine,4TBDMS,isomer #3	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3516.7	Semi standard non polar	33892256
2-Methylguanosine,4TBDMS,isomer #3	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3795.3	Standard non polar	33892256
2-Methylguanosine,4TBDMS,isomer #3	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3728.4	Standard polar	33892256
2-Methylguanosine,4TBDMS,isomer #4	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3522.3	Semi standard non polar	33892256
2-Methylguanosine,4TBDMS,isomer #4	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3806.2	Standard non polar	33892256
2-Methylguanosine,4TBDMS,isomer #4	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3760.1	Standard polar	33892256
2-Methylguanosine,4TBDMS,isomer #5	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3514.0	Semi standard non polar	33892256
2-Methylguanosine,4TBDMS,isomer #5	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3806.2	Standard non polar	33892256
2-Methylguanosine,4TBDMS,isomer #5	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3703.2	Standard polar	33892256
2-Methylguanosine,5TBDMS,isomer #1	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3689.4	Semi standard non polar	33892256
2-Methylguanosine,5TBDMS,isomer #1	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3874.8	Standard non polar	33892256
2-Methylguanosine,5TBDMS,isomer #1	CN(C1=NC(=O)C2=C(N([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3635.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylguanosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9170000000-23e6c75208d26fdba1f7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylguanosine GC-MS (3 TMS) - 70eV, Positive	splash10-0089-9601700000-fc703aae8b6d6a4974ed	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-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 - 2-Methylguanosine 20V, Negative-QTOF	splash10-03di-0900000000-0325311279d987875e84	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylguanosine 20V, Positive-QTOF	splash10-03di-0900000000-e6ef13741f7f4dccbd5c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylguanosine 30V, Positive-QTOF	splash10-014i-0900000000-0de659a2e638147d57c8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylguanosine 40V, Positive-QTOF	splash10-0002-0900000000-6d26850eddc8183d02f1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylguanosine 20V, Positive-QTOF	splash10-014i-0900000000-1b6ec6169e212c49a64b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylguanosine 10V, Positive-QTOF	splash10-014i-0900000000-2a44663df36303389b18	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylguanosine 30V, Positive-QTOF	splash10-014i-2900000000-c26900687cc1433c4ddd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylguanosine 10V, Positive-QTOF	splash10-000i-1900000000-0716675e30189c5c40b2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylguanosine 35V, Positive-QTOF	splash10-014i-0900000000-88909cd28924b82db6c5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylguanosine 10V, Positive-QTOF	splash10-014i-0920000000-bfd95b722408dc60bbf4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylguanosine 40V, Positive-QTOF	splash10-014i-0900000000-8fa2be1e1640632b908a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylguanosine 20V, Positive-QTOF	splash10-014i-0900000000-ecafaa8f333c10b3b838	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylguanosine 30V, Positive-QTOF	splash10-066u-9700000000-90bab7090f93d9ff10a5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylguanosine 0V, Positive-QTOF	splash10-014j-0960000000-f02a6cff92fcac500112	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylguanosine 10V, Positive-QTOF	splash10-014i-0900000000-bf716bc83ef645366664	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylguanosine 0V, Positive-QTOF	splash10-014j-0960000000-65b96211544ec1832e1b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylguanosine 10V, Positive-QTOF	splash10-014i-0940000000-14f44257677287f5052b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylguanosine 20V, Positive-QTOF	splash10-014i-0900000000-fe9b56165c9d26491093	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylguanosine 40V, Positive-QTOF	splash10-0gb9-0900000000-2f57b0101465645d6551	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylguanosine 10V, Negative-QTOF	splash10-01ot-0490000000-c15efc6d3614368fa118	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylguanosine 20V, Negative-QTOF	splash10-03di-0910000000-7c27b8155c1a5068da22	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylguanosine 40V, Negative-QTOF	splash10-06xw-3900000000-a84717f336db9ad2d020	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylguanosine 10V, Negative-QTOF	splash10-01ot-0690000000-db7674b69c421aa74054	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylguanosine 20V, Negative-QTOF	splash10-03di-0910000000-4bbef445b8d46b8d654b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylguanosine 40V, Negative-QTOF	splash10-006x-5900000000-d9115161a712f83a82ca	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	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

Blood
Urine

Tissue Locations

Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB023782

KNApSAcK ID

Not Available

Chemspider ID

2299669

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

7-Methylguanosine

METLIN ID

Not Available

PubChem Compound

3035422

PDB ID

Not Available

ChEBI ID

19702

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
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 ]
Wang S, Zhao X, Mao Y, Cheng Y: Novel approach for developing urinary nucleosides profile by capillary electrophoresis-mass spectrometry. J Chromatogr A. 2007 Apr 20;1147(2):254-60. Epub 2007 Feb 21. [PubMed:17336316 ]
Zhao X, Wang W, Wang J, Yang J, Xu G: Urinary profiling investigation of metabolites with cis-diol structure from cancer patients based on UPLC-MS and HPLC-MS as well as multivariate statistical analysis. J Sep Sci. 2006 Nov;29(16):2444-51. [PubMed:17154124 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for 2-Methylguanosine (HMDB0005862)

MOL for HMDB0005862 (2-Methylguanosine)

3D MOL for HMDB0005862 (2-Methylguanosine)

3D SDF for HMDB0005862 (2-Methylguanosine)

3D-SDF for HMDB0005862 (2-Methylguanosine)

PDB for HMDB0005862 (2-Methylguanosine)

3D PDB for HMDB0005862 (2-Methylguanosine)

SMILES for HMDB0005862 (2-Methylguanosine)

INCHI for HMDB0005862 (2-Methylguanosine)

Structure for HMDB0005862 (2-Methylguanosine)

3D Structure for HMDB0005862 (2-Methylguanosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra