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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 14:57:49 UTC

HMDB ID

HMDB0001563

Secondary Accession Numbers

HMDB01563

Metabolite Identification

Common Name

1-Methylguanosine

Description

1-Methylguanosine, also known as M1G, 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. 1-Methylguanosine has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and milk (cow). This could make 1-methylguanosine a potential biomarker for the consumption of these foods. 1-Methylguanosine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1-Methylguanosine.

Structure

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

HMDB0001563
     RDKit          3D
1-Methylguanosine
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.1271    0.0450    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    0.1597    0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879   -0.9436   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -2.2033   -0.2836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -0.7876   -0.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    0.4310   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    1.5515   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    2.5842   -0.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    2.1115   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    0.7800   -0.8374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -0.1289   -1.2308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3937    0.6038   -1.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779    0.1905   -0.5954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8176    1.3062    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792    2.3426   -0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -0.9494    0.2291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7562   -2.0491   -0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -1.1808   -0.2158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4637   -2.4738   -0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    1.3842    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    2.4184    0.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568   -0.9612    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    0.2454   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    0.7834    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -2.6315   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -2.7065    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    2.6961   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -0.6341   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846   -0.0480   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    1.5961    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785    0.9563    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    3.1301   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -0.7663    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670   -2.5548    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -1.1343    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -3.1626   -0.1049 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 20  2  1  0
 10  6  1  0
 18 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  9 27  1  0
 11 28  1  6
 13 29  1  6
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  1
 17 34  1  0
 18 35  1  1
 19 36  1  0
M  END


  Mrv1652305261923512D          

 21 23  0  0  1  0            999 V2000
   12.3381   -7.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948   -7.8824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3381   -6.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0039   -8.9422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7221   -7.9956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0039   -6.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1107   -6.9449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7221   -6.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7729   -9.7348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1107   -7.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4206   -7.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3472   -8.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9350   -9.7348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6769   -8.9512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7221   -5.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4857   -7.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2530  -10.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4549  -10.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8842   -8.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2728   -9.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4692   -6.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  1  0  0  0
 11  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 12  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 10  7  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  2  0  0  0  0
 13  9  1  0  0  0  0
  9 17  1  6  0  0  0
 16 10  1  0  0  0  0
 14 12  1  0  0  0  0
 13 18  1  6  0  0  0
 14 13  1  0  0  0  0
 14 19  1  1  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001563

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O

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

> <INCHI_KEY>
UTAIYTHAJQNQDW-KQYNXXCUSA-N

> <FORMULA>
C11H15N5O5

> <MOLECULAR_WEIGHT>
297.2673

> <EXACT_MASS>
297.107318615

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.165290780286163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.482542130333333

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891225531902961

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454002187285429

> <JCHEM_PKA_STRONGEST_BASIC>
1.431795842824723

> <JCHEM_POLAR_SURFACE_AREA>
146.43

> <JCHEM_REFRACTIVITY>
69.5178

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylguanosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001563
     RDKit          3D
1-Methylguanosine
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.1271    0.0450    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    0.1597    0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879   -0.9436   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -2.2033   -0.2836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -0.7876   -0.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    0.4310   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    1.5515   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    2.5842   -0.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    2.1115   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    0.7800   -0.8374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -0.1289   -1.2308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3937    0.6038   -1.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779    0.1905   -0.5954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8176    1.3062    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792    2.3426   -0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -0.9494    0.2291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7562   -2.0491   -0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -1.1808   -0.2158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4637   -2.4738   -0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    1.3842    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    2.4184    0.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568   -0.9612    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    0.2454   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    0.7834    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -2.6315   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -2.7065    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    2.6961   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -0.6341   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846   -0.0480   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    1.5961    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785    0.9563    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    3.1301   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -0.7663    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670   -2.5548    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -1.1343    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -3.1626   -0.1049 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 20  2  1  0
 10  6  1  0
 18 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  9 27  1  0
 11 28  1  6
 13 29  1  6
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  1
 17 34  1  0
 18 35  1  1
 19 36  1  0
M  END

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      23.031 -14.274   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      24.257 -14.714   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      23.031 -12.964   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.274 -16.692   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      21.881 -14.925   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      24.274 -12.549   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      20.740 -12.964   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      21.881 -12.321   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.843 -18.172   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.740 -14.274   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.052 -13.589   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      23.048 -15.779   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      22.279 -18.172   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.797 -16.709   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      21.881 -10.985   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      19.573 -14.900   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      24.739 -19.397   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      21.382 -19.440   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.317 -16.253   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      19.176 -17.292   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.543 -11.812   0.000  0.00  0.00           C+0
CONECT    1    2    3    5                                                  
CONECT    2    1    4   11                                                  
CONECT    3    1    6    8                                                  
CONECT    4    2    9   12                                                  
CONECT    5    1   10                                                       
CONECT    6    3   11                                                       
CONECT    7   10    8   21                                                  
CONECT    8    3    7   15                                                  
CONECT    9    4   13   17                                                  
CONECT   10    5    7   16                                                  
CONECT   11    2    6                                                       
CONECT   12    4   14                                                       
CONECT   13    9   18   14                                                  
CONECT   14   12   13   19                                                  
CONECT   15    8                                                            
CONECT   16   10                                                            
CONECT   17    9                                                            
CONECT   18   13                                                            
CONECT   19   14   20                                                       
CONECT   20   19                                                            
CONECT   21    7                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0001563
HETATM    1  C1  UNL     1       5.127   0.045   0.398  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.720   0.160   0.060  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.988  -0.944  -0.274  1.00  0.00           C  
HETATM    4  N2  UNL     1       3.633  -2.203  -0.284  1.00  0.00           N  
HETATM    5  N3  UNL     1       1.687  -0.788  -0.580  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.105   0.431  -0.561  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.835   1.552  -0.225  1.00  0.00           C  
HETATM    8  N4  UNL     1       0.983   2.584  -0.298  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.222   2.111  -0.666  1.00  0.00           C  
HETATM   10  N5  UNL     1      -0.184   0.780  -0.837  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.256  -0.129  -1.231  1.00  0.00           C  
HETATM   12  O1  UNL     1      -2.394   0.604  -1.433  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.378   0.190  -0.595  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.818   1.306   0.357  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.279   2.343  -0.437  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.913  -0.949   0.229  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.756  -2.049  -0.049  1.00  0.00           O  
HETATM   18  C10 UNL     1      -1.513  -1.181  -0.216  1.00  0.00           C  
HETATM   19  O4  UNL     1      -1.464  -2.474  -0.786  1.00  0.00           O  
HETATM   20  C11 UNL     1       3.164   1.384   0.087  1.00  0.00           C  
HETATM   21  O5  UNL     1       3.812   2.418   0.391  1.00  0.00           O  
HETATM   22  H1  UNL     1       5.357  -0.961   0.824  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.767   0.245  -0.494  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.413   0.783   1.201  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.995  -2.631  -1.152  1.00  0.00           H  
HETATM   26  H5  UNL     1       3.743  -2.707   0.615  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.136   2.696  -0.816  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.007  -0.634  -2.198  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.285  -0.048  -1.201  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.990   1.596   1.023  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.679   0.956   0.964  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.684   3.130  -0.269  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.008  -0.766   1.321  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.967  -2.555   0.790  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.842  -1.134   0.672  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.554  -3.163  -0.105  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   20
CONECT    3    4    5    5
CONECT    4   25   26
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8   20
CONECT    8    9    9
CONECT    9   10   27
CONECT   10   11
CONECT   11   12   18   28
CONECT   12   13
CONECT   13   14   16   29
CONECT   14   15   30   31
CONECT   15   32
CONECT   16   17   18   33
CONECT   17   34
CONECT   18   19   35
CONECT   19   36
CONECT   20   21   21
END

HMDB0001563
     RDKit          3D
1-Methylguanosine
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.1271    0.0450    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    0.1597    0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879   -0.9436   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -2.2033   -0.2836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -0.7876   -0.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    0.4310   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    1.5515   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    2.5842   -0.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    2.1115   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    0.7800   -0.8374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -0.1289   -1.2308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3937    0.6038   -1.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779    0.1905   -0.5954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8176    1.3062    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792    2.3426   -0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -0.9494    0.2291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7562   -2.0491   -0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -1.1808   -0.2158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4637   -2.4738   -0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    1.3842    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    2.4184    0.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568   -0.9612    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    0.2454   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    0.7834    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -2.6315   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -2.7065    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    2.6961   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -0.6341   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846   -0.0480   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    1.5961    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785    0.9563    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    3.1301   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -0.7663    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670   -2.5548    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -1.1343    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -3.1626   -0.1049 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 20  2  1  0
 10  6  1  0
 18 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  9 27  1  0
 11 28  1  6
 13 29  1  6
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  1
 17 34  1  0
 18 35  1  1
 19 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
m1g	ChEBI
N1-Methylguanosine	ChEBI
N-Methylguanosine	MeSH
1-Methyl-guanosine	HMDB
Methylguanosine	HMDB
TRMD Protein	HMDB

Chemical Formula

C₁₁H₁₅N₅O₅

Average Molecular Weight

297.2673

Monoisotopic Molecular Weight

297.107318615

IUPAC Name

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-6,9-dihydro-1H-purin-6-one

Traditional Name

1-methylguanosine

CAS Registry Number

2140-65-0

SMILES

CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O

InChI Identifier

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

InChI Key

UTAIYTHAJQNQDW-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
Purinone
Pentose monosaccharide
Purine
Imidazopyrimidine
Pyrimidone
Pyrimidine
Monosaccharide
N-substituted imidazole
Imidazole
Azole
Heteroaromatic compound
Tetrahydrofuran
Vinylogous amide
Lactam
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methylguanosine (CHEBI:19062 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	166.926	30932474
[M+H]+	Baker	168.803	30932474
[M-H]-	Not Available	166.926	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001914
[M+H]+	Not Available	168.803	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001914

Predicted Molecular Properties

Property	Value	Source
Water Solubility	16.1 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.5	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	1.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.52 m³·mol⁻¹	ChemAxon
Polarizability	28.17 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]+	166.161	31661259
DarkChem	[M-H]-	164.201	31661259
AllCCS	[M+H]+	165.77	32859911
AllCCS	[M-H]-	166.575	32859911
DeepCCS	[M+H]+	163.949	30932474
DeepCCS	[M-H]-	161.591	30932474
DeepCCS	[M-2H]-	195.686	30932474
DeepCCS	[M+Na]+	170.99	30932474
AllCCS	[M+H]+	165.8	32859911
AllCCS	[M+H-H2O]+	162.5	32859911
AllCCS	[M+NH4]+	168.8	32859911
AllCCS	[M+Na]+	169.7	32859911
AllCCS	[M-H]-	166.6	32859911
AllCCS	[M+Na-2H]-	166.2	32859911
AllCCS	[M+HCOO]-	165.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.33 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7302 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.84 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	165.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	764.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	231.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	65.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	150.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	51.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	315.5 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	269.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	448.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	590.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	133.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	899.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	181.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	181.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	624.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	317.5 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	275.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methylguanosine	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O	3491.1	Standard polar	33892256
1-Methylguanosine	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O	1633.7	Standard non polar	33892256
1-Methylguanosine	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O	3040.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Methylguanosine,1TMS,isomer #1	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C1=O	2799.3	Semi standard non polar	33892256
1-Methylguanosine,1TMS,isomer #2	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C1=O	2809.2	Semi standard non polar	33892256
1-Methylguanosine,1TMS,isomer #3	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C1=O	2807.9	Semi standard non polar	33892256
1-Methylguanosine,1TMS,isomer #4	CN1C(N[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O	2839.1	Semi standard non polar	33892256
1-Methylguanosine,2TMS,isomer #1	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C1=O	2747.5	Semi standard non polar	33892256
1-Methylguanosine,2TMS,isomer #2	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C1=O	2737.9	Semi standard non polar	33892256
1-Methylguanosine,2TMS,isomer #3	CN1C(N[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C1=O	2774.1	Semi standard non polar	33892256
1-Methylguanosine,2TMS,isomer #4	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C1=O	2756.9	Semi standard non polar	33892256
1-Methylguanosine,2TMS,isomer #5	CN1C(N[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C1=O	2785.4	Semi standard non polar	33892256
1-Methylguanosine,2TMS,isomer #6	CN1C(N[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C1=O	2789.5	Semi standard non polar	33892256
1-Methylguanosine,2TMS,isomer #7	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O	2769.3	Semi standard non polar	33892256
1-Methylguanosine,3TMS,isomer #1	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C1=O	2713.3	Semi standard non polar	33892256
1-Methylguanosine,3TMS,isomer #2	CN1C(N[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C1=O	2744.5	Semi standard non polar	33892256
1-Methylguanosine,3TMS,isomer #3	CN1C(N[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C1=O	2739.0	Semi standard non polar	33892256
1-Methylguanosine,3TMS,isomer #4	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C1=O	2759.9	Semi standard non polar	33892256
1-Methylguanosine,3TMS,isomer #5	CN1C(N[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C1=O	2757.8	Semi standard non polar	33892256
1-Methylguanosine,3TMS,isomer #6	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C1=O	2781.6	Semi standard non polar	33892256
1-Methylguanosine,3TMS,isomer #7	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C1=O	2773.3	Semi standard non polar	33892256
1-Methylguanosine,4TMS,isomer #1	CN1C(N[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C1=O	2762.5	Semi standard non polar	33892256
1-Methylguanosine,4TMS,isomer #1	CN1C(N[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C1=O	2910.9	Standard non polar	33892256
1-Methylguanosine,4TMS,isomer #1	CN1C(N[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C1=O	3629.2	Standard polar	33892256
1-Methylguanosine,4TMS,isomer #2	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C1=O	2778.1	Semi standard non polar	33892256
1-Methylguanosine,4TMS,isomer #2	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C1=O	3013.2	Standard non polar	33892256
1-Methylguanosine,4TMS,isomer #2	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C1=O	3547.4	Standard polar	33892256
1-Methylguanosine,4TMS,isomer #3	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C1=O	2777.0	Semi standard non polar	33892256
1-Methylguanosine,4TMS,isomer #3	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C1=O	3030.8	Standard non polar	33892256
1-Methylguanosine,4TMS,isomer #3	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C1=O	3596.1	Standard polar	33892256
1-Methylguanosine,4TMS,isomer #4	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C1=O	2796.5	Semi standard non polar	33892256
1-Methylguanosine,4TMS,isomer #4	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C1=O	3029.5	Standard non polar	33892256
1-Methylguanosine,4TMS,isomer #4	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C1=O	3527.1	Standard polar	33892256
1-Methylguanosine,5TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C1=O	2827.1	Semi standard non polar	33892256
1-Methylguanosine,5TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C1=O	3007.1	Standard non polar	33892256
1-Methylguanosine,5TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C1=O	3321.4	Standard polar	33892256
1-Methylguanosine,1TBDMS,isomer #1	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C1=O	3042.7	Semi standard non polar	33892256
1-Methylguanosine,1TBDMS,isomer #2	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C1=O	3044.8	Semi standard non polar	33892256
1-Methylguanosine,1TBDMS,isomer #3	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3045.2	Semi standard non polar	33892256
1-Methylguanosine,1TBDMS,isomer #4	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O	3074.4	Semi standard non polar	33892256
1-Methylguanosine,2TBDMS,isomer #1	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C1=O	3193.9	Semi standard non polar	33892256
1-Methylguanosine,2TBDMS,isomer #2	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3197.5	Semi standard non polar	33892256
1-Methylguanosine,2TBDMS,isomer #3	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C1=O	3235.9	Semi standard non polar	33892256
1-Methylguanosine,2TBDMS,isomer #4	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3191.4	Semi standard non polar	33892256
1-Methylguanosine,2TBDMS,isomer #5	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C1=O	3241.6	Semi standard non polar	33892256
1-Methylguanosine,2TBDMS,isomer #6	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3236.3	Semi standard non polar	33892256
1-Methylguanosine,2TBDMS,isomer #7	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O	3215.5	Semi standard non polar	33892256
1-Methylguanosine,3TBDMS,isomer #1	CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3380.7	Semi standard non polar	33892256
1-Methylguanosine,3TBDMS,isomer #2	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C1=O	3404.3	Semi standard non polar	33892256
1-Methylguanosine,3TBDMS,isomer #3	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3408.9	Semi standard non polar	33892256
1-Methylguanosine,3TBDMS,isomer #4	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C1=O	3399.1	Semi standard non polar	33892256
1-Methylguanosine,3TBDMS,isomer #5	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3390.5	Semi standard non polar	33892256
1-Methylguanosine,3TBDMS,isomer #6	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C1=O	3418.7	Semi standard non polar	33892256
1-Methylguanosine,3TBDMS,isomer #7	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3412.7	Semi standard non polar	33892256
1-Methylguanosine,4TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3567.7	Semi standard non polar	33892256
1-Methylguanosine,4TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3693.7	Standard non polar	33892256
1-Methylguanosine,4TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3861.0	Standard polar	33892256
1-Methylguanosine,4TBDMS,isomer #2	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C1=O	3575.5	Semi standard non polar	33892256
1-Methylguanosine,4TBDMS,isomer #2	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C1=O	3782.3	Standard non polar	33892256
1-Methylguanosine,4TBDMS,isomer #2	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C1=O	3775.6	Standard polar	33892256
1-Methylguanosine,4TBDMS,isomer #3	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3580.4	Semi standard non polar	33892256
1-Methylguanosine,4TBDMS,isomer #3	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3805.2	Standard non polar	33892256
1-Methylguanosine,4TBDMS,isomer #3	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3809.7	Standard polar	33892256
1-Methylguanosine,4TBDMS,isomer #4	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3581.5	Semi standard non polar	33892256
1-Methylguanosine,4TBDMS,isomer #4	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3804.3	Standard non polar	33892256
1-Methylguanosine,4TBDMS,isomer #4	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3754.7	Standard polar	33892256
1-Methylguanosine,5TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3750.0	Semi standard non polar	33892256
1-Methylguanosine,5TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3880.1	Standard non polar	33892256
1-Methylguanosine,5TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C1=O	3680.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methylguanosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0avr-9160000000-c71871a3455821cc0cd8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methylguanosine GC-MS (3 TMS) - 70eV, Positive	splash10-000t-6902400000-f62364e1c258d1b21910	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-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 - 1-Methylguanosine 20V, Positive-QTOF	splash10-014i-0900000000-83049daf172a0028ef3b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methylguanosine 30V, Positive-QTOF	splash10-014i-0900000000-297efbbdd4c56947d85a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methylguanosine 40V, Negative-QTOF	splash10-06sj-0900000000-c3b78851ce459f2b0533	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methylguanosine 30V, Negative-QTOF	splash10-03di-0900000000-ac1e4f86f920ef0213ec	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methylguanosine 20V, Negative-QTOF	splash10-03di-0900000000-dbbf8ee001ac7ebe8695	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methylguanosine 10V, Negative-QTOF	splash10-03di-0910000000-74105b75d5b6ac019686	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methylguanosine 40V, Positive-QTOF	splash10-014j-0900000000-1a00daf15f672985739a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methylguanosine 35V, Negative-QTOF	splash10-0udj-0960000000-d5cca20daa4759338cf8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methylguanosine 10V, Positive-QTOF	splash10-014i-0900000000-76bb8e0e68de58eab7cb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methylguanosine 30V, Positive-QTOF	splash10-014i-5900000000-e057b071aa699b98597c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methylguanosine 0V, Positive-QTOF	splash10-014j-0961000000-b3371b576dbf1f20bc3b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methylguanosine 35V, Positive-QTOF	splash10-014i-0900000000-e12157cd4c291c524eca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methylguanosine 0V, Positive-QTOF	splash10-014j-0951000000-066a7ef362ef49118035	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methylguanosine 10V, Positive-QTOF	splash10-014i-0900000000-ac243405a8007cad3850	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methylguanosine 10V, Positive-QTOF	splash10-014i-0900000000-206489ed223c9cc32613	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methylguanosine 30V, Positive-QTOF	splash10-014i-1900000000-46402612942543fd8d3b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanosine 10V, Positive-QTOF	splash10-014i-0940000000-cdf8a532f9a4c0deef48	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanosine 20V, Positive-QTOF	splash10-014i-0900000000-e8970970eb1ddb9b37bd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanosine 40V, Positive-QTOF	splash10-0aor-0900000000-f7ea94f03c9a16bf02d4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanosine 10V, Negative-QTOF	splash10-01ot-0490000000-97864ef8e1af3fce3c34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanosine 20V, Negative-QTOF	splash10-03di-0910000000-d1f62b75fc81d9c17e96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanosine 40V, Negative-QTOF	splash10-0002-1900000000-6dceb96152f42447d0bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanosine 10V, Positive-QTOF	splash10-014i-0900000000-7f20cf9333bbb1eb98e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanosine 20V, Positive-QTOF	splash10-02t9-0900000000-692fbb8505828e0608d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanosine 40V, Positive-QTOF	splash10-014i-0900000000-59ff254f4a4342a7d6b1	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Breast Milk
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.046 +/- 0.019 uM	Adult (>18 years old)	Both	Normal	9607216	details
Blood	Detected and Quantified	0.0461 +/- 0.0569 uM	Adult (>18 years old)	Both	Normal	12675874	details
Breast Milk	Detected and Quantified	0.68+/- 0.18 uM	Adult (>18 years old)	Female	Normal	7702711	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Urine	Detected and Quantified	0.86 +/- 0.22 umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	15607313	details
Urine	Detected and Quantified	2.4 +/- 0.7 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	9607216	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.099 +/- 0.021 uM	Adult (>18 years old)	Both	Kidney disease	9607216	details
Blood	Detected and Quantified	0.078 +/- 0.010 uM	Adult (>18 years old)	Both	Uremia	9607216	details
Blood	Detected and Quantified	0.140 +/- 0.020 uM	Adult (>18 years old)	Both	Uremia	9607216	details
Blood	Detected and Quantified	0.120 +/- 0.020 uM	Adult (>18 years old)	Both	Uremia	9607216	details
Blood	Detected and Quantified	0.140 +/- 0.0801 uM	Adult (>18 years old)	Both	Uremia	12675874	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Urine	Detected and Quantified	0.97 +/- 0.33 umol/mmol creatinine	Adult (>18 years old)	Not Specified	Breast cancer	15607313	details
Urine	Detected and Quantified	9.5 +/- 0.8 umol/mmol creatinine	Adult (>18 years old)	Both	Uremia	9607216	details

Associated Disorders and Diseases

Disease References

Kidney disease
Niwa T, Takeda N, Yoshizumi H: RNA metabolism in uremic patients: accumulation of modified ribonucleosides in uremic serum. Technical note. Kidney Int. 1998 Jun;53(6):1801-6. [PubMed:9607216 ]
Uremia
Niwa T, Takeda N, Yoshizumi H: RNA metabolism in uremic patients: accumulation of modified ribonucleosides in uremic serum. Technical note. Kidney Int. 1998 Jun;53(6):1801-6. [PubMed:9607216 ] Vanholder R, De Smet R, Glorieux G, Argiles A, Baurmeister U, Brunet P, Clark W, Cohen G, De Deyn PP, Deppisch R, Descamps-Latscha B, Henle T, Jorres A, Lemke HD, Massy ZA, Passlick-Deetjen J, Rodriguez M, Stegmayr B, Stenvinkel P, Tetta C, Wanner C, Zidek W: Review on uremic toxins: classification, concentration, and interindividual variability. Kidney Int. 2003 May;63(5):1934-43. doi: 10.1046/j.1523-1755.2003.00924.x. [PubMed:12675874 ]
Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Perillyl alcohol administration for cancer treatment
Zheng YF, Kong HW, Xiong JH, Lv S, Xu GW: Clinical significance and prognostic value of urinary nucleosides in breast cancer patients. Clin Biochem. 2005 Jan;38(1):24-30. [PubMed:15607313 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022690

KNApSAcK ID

Not Available

Chemspider ID

86996

KEGG Compound ID

C04545

BioCyc ID

CPD0-1043

BiGG ID

Not Available

Wikipedia Link

7-Methylguanosine

METLIN ID

6324

PubChem Compound

96373

PDB ID

Not Available

ChEBI ID

19062

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000337

Good Scents ID

Not Available

References

Synthesis Reference

Ermolinsky Boris S; Efimtseva Ekaterina V; Alexeev Cyrill S; Mikhailov Sergey N; Balzarini Jan; De Clercq Erik Dinucleoside monophosphates containing AZT and 1-methyladenosine or 7-methylguanosine. Nucleosides, nucleotides & nucleic acids (2003), 22(5-8), 853-5.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Liebich HM, Di Stefano C, Wixforth A, Schmid HR: Quantitation of urinary nucleosides by high-performance liquid chromatography. J Chromatogr A. 1997 Feb 28;763(1-2):193-7. [PubMed:9129323 ]
Heldman DA, Grever MR, Miser JS, Trewyn RW: Relationship of urinary excretion of modified nucleosides to disease status in childhood acute lymphoblastic leukemia. J Natl Cancer Inst. 1983 Aug;71(2):269-73. [PubMed:6576186 ]
Szabo LD, Keresztes P, Pallos JP, Csato E, Predmerszky T: Study of nucleic acid metabolism in two astronauts. Adv Space Res. 1984;4(10):15-8. [PubMed:11539621 ]

Showing metabocard for 1-Methylguanosine (HMDB0001563)

MOL for HMDB0001563 (1-Methylguanosine)

3D MOL for HMDB0001563 (1-Methylguanosine)

3D SDF for HMDB0001563 (1-Methylguanosine)

3D-SDF for HMDB0001563 (1-Methylguanosine)

PDB for HMDB0001563 (1-Methylguanosine)

3D PDB for HMDB0001563 (1-Methylguanosine)

SMILES for HMDB0001563 (1-Methylguanosine)

INCHI for HMDB0001563 (1-Methylguanosine)

Structure for HMDB0001563 (1-Methylguanosine)

3D Structure for HMDB0001563 (1-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