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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:38:49 UTC

Update Date

2021-09-23 03:38:49 UTC

HMDB ID

HMDB0301918

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Methylxanthosine

Description

7-methylxanthosine is a member of the class of compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. 7-methylxanthosine is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 7-methylxanthosine can be found in arabica coffee, which makes 7-methylxanthosine a potential biomarker for the consumption of this food product.

Structure

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

HMDB0301918
     RDKit          3D
7-Methylxanthosine
 36 38  0  0  0  0  0  0  0  0999 V2000
   -3.2200    2.3633    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    1.2433    0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173    1.2921    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    0.0855    0.0119 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.8007   -0.2755   -0.2387 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5980   -0.1904    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776   -0.2729    0.3566 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8870   -0.0494    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868   -0.1054    1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    0.8304   -0.6520 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7519    0.7075   -1.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.6906   -1.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4762    0.0491   -2.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -0.7393   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -2.0614   -0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -2.6047   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -3.8403   -0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812   -1.9181   -0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -0.6106    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967    0.0866    0.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -0.0206    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    2.2894    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    3.2781    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    2.3915    1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    2.1994    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -1.3190   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -1.2590   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.8687    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -0.8950    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.2043    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    1.8121   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -0.0835   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    1.6493   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -0.8221   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -2.6024   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   -2.3715   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  1  0
 12  5  1  0
 21 14  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  5 26  1  6
  7 27  1  6
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  1
 11 32  1  0
 12 33  1  6
 13 34  1  0
 15 35  1  0
 18 36  1  0
M  CHG  1   4   1
M  END


  Mrv0541 02241220572D          

 21 23  0  0  1  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  1  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 15 20  1  6  0  0  0
 14 21  1  6  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
HMDB0301918

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
SYPRQIWERSQQNL-KQYNXXCUSA-O

> <FORMULA>
C11H15N4O6

> <MOLECULAR_WEIGHT>
299.26

> <EXACT_MASS>
299.099159232

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.865745518004843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-9λ⁵-purin-9-ylium

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-5.820509774471745

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.71761018936394

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.495703018290726

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9841652334959017

> <JCHEM_POLAR_SURFACE_AREA>
136.93

> <JCHEM_REFRACTIVITY>
67.40120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6-dioxo-1,3-dihydro-9λ⁵-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301918
     RDKit          3D
7-Methylxanthosine
 36 38  0  0  0  0  0  0  0  0999 V2000
   -3.2200    2.3633    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    1.2433    0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173    1.2921    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    0.0855    0.0119 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.8007   -0.2755   -0.2387 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5980   -0.1904    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776   -0.2729    0.3566 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8870   -0.0494    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868   -0.1054    1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    0.8304   -0.6520 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7519    0.7075   -1.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.6906   -1.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4762    0.0491   -2.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -0.7393   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -2.0614   -0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -2.6047   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -3.8403   -0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812   -1.9181   -0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -0.6106    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967    0.0866    0.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -0.0206    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    2.2894    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    3.2781    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    2.3915    1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    2.1994    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -1.3190   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -1.2590   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.8687    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -0.8950    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.2043    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    1.8121   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -0.0835   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    1.6493   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -0.8221   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -2.6024   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   -2.3715   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  1  0
 12  5  1  0
 21 14  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  5 26  1  6
  7 27  1  6
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  1
 11 32  1  0
 12 33  1  6
 13 34  1  0
 15 35  1  0
 18 36  1  0
M  CHG  1   4   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+1
HETATM    5  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.161  -5.259   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.744  -6.505   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.208  -6.029   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.208  -4.489   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.454  -6.934   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.861  -6.308   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.268  -7.970   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.701  -5.259   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
CONECT   13    4   14   17                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   14                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0301918
HETATM    1  C1  UNL     1      -3.220   2.363   0.873  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.368   1.243   0.505  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.017   1.292   0.352  1.00  0.00           C  
HETATM    4  N2  UNL     1      -0.558   0.085   0.012  1.00  0.00           N1+
HETATM    5  C3  UNL     1       0.801  -0.276  -0.239  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.598  -0.190   0.920  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.878  -0.273   0.357  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.887  -0.049   1.451  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.187  -0.105   1.025  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.845   0.830  -0.652  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.752   0.707  -1.671  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.449   0.691  -1.235  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.476   0.049  -2.473  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.609  -0.739  -0.054  1.00  0.00           C  
HETATM   15  N3  UNL     1      -1.746  -2.061  -0.349  1.00  0.00           N  
HETATM   16  C9  UNL     1      -2.976  -2.605  -0.327  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.090  -3.840  -0.604  1.00  0.00           O  
HETATM   18  N4  UNL     1      -4.081  -1.918  -0.031  1.00  0.00           N  
HETATM   19  C10 UNL     1      -3.989  -0.611   0.266  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.997   0.087   0.553  1.00  0.00           O  
HETATM   21  C11 UNL     1      -2.742  -0.021   0.253  1.00  0.00           C  
HETATM   22  H1  UNL     1      -4.224   2.289   0.408  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.716   3.278   0.512  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.285   2.392   1.979  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.455   2.199   0.497  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.915  -1.319  -0.597  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.957  -1.259  -0.104  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.698   0.869   2.008  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.744  -0.895   2.184  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.343   0.204   0.105  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.954   1.812  -0.153  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.592  -0.083  -2.219  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.918   1.649  -1.251  1.00  0.00           H  
HETATM   34  H13 UNL     1       0.989  -0.822  -2.449  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.887  -2.602  -0.581  1.00  0.00           H  
HETATM   36  H15 UNL     1      -5.022  -2.371  -0.023  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   21
CONECT    3    4    4   25
CONECT    4    5   14
CONECT    5    6   12   26
CONECT    6    7
CONECT    7    8   10   27
CONECT    8    9   28   29
CONECT    9   30
CONECT   10   11   12   31
CONECT   11   32
CONECT   12   13   33
CONECT   13   34
CONECT   14   15   21   21
CONECT   15   16   35
CONECT   16   17   17   18
CONECT   18   19   36
CONECT   19   20   20   21
END

HMDB0301918
     RDKit          3D
7-Methylxanthosine
 36 38  0  0  0  0  0  0  0  0999 V2000
   -3.2200    2.3633    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    1.2433    0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173    1.2921    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    0.0855    0.0119 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.8007   -0.2755   -0.2387 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5980   -0.1904    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776   -0.2729    0.3566 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8870   -0.0494    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868   -0.1054    1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    0.8304   -0.6520 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7519    0.7075   -1.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.6906   -1.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4762    0.0491   -2.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -0.7393   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -2.0614   -0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -2.6047   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -3.8403   -0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812   -1.9181   -0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -0.6106    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967    0.0866    0.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -0.0206    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    2.2894    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    3.2781    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    2.3915    1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    2.1994    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -1.3190   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -1.2590   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.8687    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -0.8950    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.2043    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    1.8121   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -0.0835   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    1.6493   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -0.8221   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -2.6024   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   -2.3715   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  1  0
 12  5  1  0
 21 14  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  5 26  1  6
  7 27  1  6
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  1
 11 32  1  0
 12 33  1  6
 13 34  1  0
 15 35  1  0
 18 36  1  0
M  CHG  1   4   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₅N₄O₆

Average Molecular Weight

299.26

Monoisotopic Molecular Weight

299.099159232

IUPAC Name

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-9λ⁵-purin-9-ylium

Traditional Name

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6-dioxo-1,3-dihydro-9λ⁵-purin-9-ylium

CAS Registry Number

Not Available

SMILES

CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(=O)N2

InChI Identifier

InChI=1S/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/t4-,6-,7-,10-/m1/s1

InChI Key

SYPRQIWERSQQNL-KQYNXXCUSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

xanthosines (CHEBI:49310 )
Purine alkaloids (C16352 )

Ontology

Not Available

Physical Properties

State

Not Available

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
logP	-1.4	ALOGPS
logP	-5.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.93 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.4 m³·mol⁻¹	ChemAxon
Polarizability	27.87 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
AllCCS	[M+H]+	165.107	32859911
AllCCS	[M+H-H2O]+	161.76	32859911
AllCCS	[M+Na]+	169.099	32859911
AllCCS	[M+NH4]+	168.208	32859911
AllCCS	[M-H]-	166.616	32859911
AllCCS	[M+Na-2H]-	165.988	32859911
AllCCS	[M+HCOO]-	165.417	32859911
DeepCCS	[M+H]+	160.387	30932474
DeepCCS	[M-H]-	157.991	30932474
DeepCCS	[M-2H]-	191.514	30932474
DeepCCS	[M+Na]+	166.299	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Methylxanthosine,4TMS,isomer #1	CN1C=[N+]([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C	2665.6	Semi standard non polar	33892256
7-Methylxanthosine,4TMS,isomer #1	CN1C=[N+]([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C	3021.1	Standard non polar	33892256
7-Methylxanthosine,4TMS,isomer #1	CN1C=[N+]([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C	3021.9	Standard polar	33892256
7-Methylxanthosine,4TMS,isomer #2	CN1C=[N+]([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)[NH]2	2693.4	Semi standard non polar	33892256
7-Methylxanthosine,4TMS,isomer #2	CN1C=[N+]([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)[NH]2	2995.9	Standard non polar	33892256
7-Methylxanthosine,4TMS,isomer #2	CN1C=[N+]([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)[NH]2	3052.8	Standard polar	33892256
7-Methylxanthosine,4TMS,isomer #3	CN1C=[N+]([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2763.9	Semi standard non polar	33892256
7-Methylxanthosine,4TMS,isomer #3	CN1C=[N+]([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	3035.1	Standard non polar	33892256
7-Methylxanthosine,4TMS,isomer #3	CN1C=[N+]([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	3124.2	Standard polar	33892256
7-Methylxanthosine,4TMS,isomer #4	CN1C=[N+]([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2774.1	Semi standard non polar	33892256
7-Methylxanthosine,4TMS,isomer #4	CN1C=[N+]([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	3053.4	Standard non polar	33892256
7-Methylxanthosine,4TMS,isomer #4	CN1C=[N+]([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	3167.6	Standard polar	33892256
7-Methylxanthosine,4TMS,isomer #5	CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2800.1	Semi standard non polar	33892256
7-Methylxanthosine,4TMS,isomer #5	CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	3046.3	Standard non polar	33892256
7-Methylxanthosine,4TMS,isomer #5	CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	3090.3	Standard polar	33892256
7-Methylxanthosine,5TMS,isomer #1	CN1C=[N+]([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2809.0	Semi standard non polar	33892256
7-Methylxanthosine,5TMS,isomer #1	CN1C=[N+]([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	3025.7	Standard non polar	33892256
7-Methylxanthosine,5TMS,isomer #1	CN1C=[N+]([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2918.2	Standard polar	33892256
7-Methylxanthosine,4TBDMS,isomer #1	CN1C=[N+]([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)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C(C)(C)C	3448.9	Semi standard non polar	33892256
7-Methylxanthosine,4TBDMS,isomer #1	CN1C=[N+]([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)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C(C)(C)C	3811.2	Standard non polar	33892256
7-Methylxanthosine,4TBDMS,isomer #1	CN1C=[N+]([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)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C(C)(C)C	3412.9	Standard polar	33892256
7-Methylxanthosine,4TBDMS,isomer #2	CN1C=[N+]([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)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]2	3488.9	Semi standard non polar	33892256
7-Methylxanthosine,4TBDMS,isomer #2	CN1C=[N+]([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)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]2	3811.9	Standard non polar	33892256
7-Methylxanthosine,4TBDMS,isomer #2	CN1C=[N+]([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)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]2	3447.0	Standard polar	33892256
7-Methylxanthosine,4TBDMS,isomer #3	CN1C=[N+]([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)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3586.9	Semi standard non polar	33892256
7-Methylxanthosine,4TBDMS,isomer #3	CN1C=[N+]([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)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3794.8	Standard non polar	33892256
7-Methylxanthosine,4TBDMS,isomer #3	CN1C=[N+]([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)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3447.9	Standard polar	33892256
7-Methylxanthosine,4TBDMS,isomer #4	CN1C=[N+]([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)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3584.2	Semi standard non polar	33892256
7-Methylxanthosine,4TBDMS,isomer #4	CN1C=[N+]([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)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3811.8	Standard non polar	33892256
7-Methylxanthosine,4TBDMS,isomer #4	CN1C=[N+]([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)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3475.6	Standard polar	33892256
7-Methylxanthosine,4TBDMS,isomer #5	CN1C=[N+]([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)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3594.2	Semi standard non polar	33892256
7-Methylxanthosine,4TBDMS,isomer #5	CN1C=[N+]([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)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3815.3	Standard non polar	33892256
7-Methylxanthosine,4TBDMS,isomer #5	CN1C=[N+]([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)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3422.9	Standard polar	33892256
7-Methylxanthosine,5TBDMS,isomer #1	CN1C=[N+]([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)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3755.8	Semi standard non polar	33892256
7-Methylxanthosine,5TBDMS,isomer #1	CN1C=[N+]([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)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3916.9	Standard non polar	33892256
7-Methylxanthosine,5TBDMS,isomer #1	CN1C=[N+]([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)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3401.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylxanthosine 10V, Positive-QTOF	splash10-0udi-0019000000-b018290ce157bee984f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylxanthosine 20V, Positive-QTOF	splash10-000i-3191000000-e7721c2228d7c2bcf91c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylxanthosine 40V, Positive-QTOF	splash10-006x-9740000000-1cdb97c6c1e92197b899	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylxanthosine 10V, Negative-QTOF	splash10-0002-1090000000-6a16188a47cc26e9bef7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylxanthosine 20V, Negative-QTOF	splash10-0006-9230000000-672fc308cd9adda5670f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylxanthosine 40V, Negative-QTOF	splash10-0006-9120000000-ea72003dad192c26745a	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23724732

PDB ID

Not Available

ChEBI ID

49310

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

Not Available

Showing metabocard for 7-Methylxanthosine (HMDB0301918)

MOL for HMDB0301918 (7-Methylxanthosine)

3D MOL for HMDB0301918 (7-Methylxanthosine)

3D SDF for HMDB0301918 (7-Methylxanthosine)

3D-SDF for HMDB0301918 (7-Methylxanthosine)

PDB for HMDB0301918 (7-Methylxanthosine)

3D PDB for HMDB0301918 (7-Methylxanthosine)

SMILES for HMDB0301918 (7-Methylxanthosine)

INCHI for HMDB0301918 (7-Methylxanthosine)

Structure for HMDB0301918 (7-Methylxanthosine)

3D Structure for HMDB0301918 (7-Methylxanthosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra