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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:08:47 UTC

Update Date

2021-09-26 22:51:19 UTC

HMDB ID

HMDB0243935

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Methyladenosin

Description

15763-06-1, also known as 1-methyladenosine, 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. Based on a literature review very few articles have been published on 15763-06-1. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-methyladenosin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Methyladenosin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0243935
     RDKit          3D
1-Methyladenosin
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.0131    1.6979    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    1.1173    0.4494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.7903    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    1.2349    0.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -0.0087   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -0.7125   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -1.9115   -0.8586 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -1.9423   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -0.7707   -0.5232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -0.3800   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.3428    0.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    0.2824    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    1.5308    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    1.7082   -0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -0.8784    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245   -1.6704    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -1.6087   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -2.3170    0.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -0.1289   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218   -0.7802   -0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956    1.1480    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519    2.7815    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    1.5161    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    2.7893    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -2.7411   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    0.1880   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791    0.0981    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    2.3718    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046    1.4274    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    2.6719   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462   -0.5154   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527   -1.2048    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268   -2.2018   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -3.1800    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665   -1.7442   -0.6215 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  2  3
 19  2  1  0
  9  5  1  0
 17 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 20 35  1  0
M  END


  Mrv1652309102123092D          

 20 22  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  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  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243935

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=NC2=C(N=CN2C2OC(CO)C(O)C2O)C1=N

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3

> <INCHI_KEY>
GFYLSDSUCHVORB-UHFFFAOYSA-N

> <FORMULA>
C11H15N5O4

> <MOLECULAR_WEIGHT>
281.272

> <EXACT_MASS>
281.112403983

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.70302866759129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-2.0928004579999993

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891226123045147

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454003933524138

> <JCHEM_PKA_STRONGEST_BASIC>
2.9779712827203126

> <JCHEM_POLAR_SURFACE_AREA>
127.19000000000001

> <JCHEM_REFRACTIVITY>
79.09849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243935
     RDKit          3D
1-Methyladenosin
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.0131    1.6979    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    1.1173    0.4494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.7903    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    1.2349    0.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -0.0087   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -0.7125   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -1.9115   -0.8586 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -1.9423   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -0.7707   -0.5232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -0.3800   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.3428    0.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    0.2824    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    1.5308    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    1.7082   -0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -0.8784    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245   -1.6704    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -1.6087   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -2.3170    0.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -0.1289   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218   -0.7802   -0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956    1.1480    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519    2.7815    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    1.5161    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    2.7893    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -2.7411   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    0.1880   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791    0.0981    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    2.3718    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046    1.4274    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    2.6719   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462   -0.5154   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527   -1.2048    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268   -2.2018   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -3.1800    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665   -1.7442   -0.6215 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  2  3
 19  2  1  0
  9  5  1  0
 17 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 20 35  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.900  -4.320   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5   12                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14                                                            
CONECT   20   13                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0243935
HETATM    1  C1  UNL     1       5.013   1.698   0.762  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.727   1.117   0.449  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.578   1.790   0.644  1.00  0.00           C  
HETATM    4  N2  UNL     1       1.371   1.235   0.346  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.260  -0.009  -0.155  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.430  -0.712  -0.360  1.00  0.00           C  
HETATM    7  N3  UNL     1       2.081  -1.911  -0.859  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.743  -1.942  -0.956  1.00  0.00           C  
HETATM    9  N4  UNL     1       0.227  -0.771  -0.523  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.144  -0.380  -0.455  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.459   0.343   0.680  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.814   0.282   0.871  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.527   1.531   0.360  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.315   1.708  -0.992  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.347  -0.878   0.059  1.00  0.00           C  
HETATM   16  O3  UNL     1      -4.224  -1.670   0.750  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.048  -1.609  -0.278  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.616  -2.317   0.838  1.00  0.00           O  
HETATM   19  C11 UNL     1       3.644  -0.129  -0.051  1.00  0.00           C  
HETATM   20  N5  UNL     1       4.722  -0.780  -0.241  1.00  0.00           N  
HETATM   21  H1  UNL     1       5.796   1.148   0.193  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.052   2.782   0.557  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.250   1.516   1.844  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.663   2.789   1.046  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.100  -2.741  -1.314  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.497   0.188  -1.327  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.079   0.098   1.922  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.142   2.372   0.942  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.605   1.427   0.533  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.128   2.672  -1.210  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.746  -0.515  -0.913  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.553  -1.205   1.554  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.127  -2.202  -1.186  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.054  -3.180   0.900  1.00  0.00           H  
HETATM   35  H15 UNL     1       4.766  -1.744  -0.621  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   19
CONECT    3    4    4   24
CONECT    4    5
CONECT    5    6    6    9
CONECT    6    7   19
CONECT    7    8    8
CONECT    8    9   25
CONECT    9   10
CONECT   10   11   17   26
CONECT   11   12
CONECT   12   13   15   27
CONECT   13   14   28   29
CONECT   14   30
CONECT   15   16   17   31
CONECT   16   32
CONECT   17   18   33
CONECT   18   34
CONECT   19   20   20
CONECT   20   35
END

HMDB0243935
     RDKit          3D
1-Methyladenosin
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.0131    1.6979    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    1.1173    0.4494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.7903    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    1.2349    0.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -0.0087   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -0.7125   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -1.9115   -0.8586 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -1.9423   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -0.7707   -0.5232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -0.3800   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.3428    0.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    0.2824    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    1.5308    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    1.7082   -0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -0.8784    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245   -1.6704    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -1.6087   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -2.3170    0.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -0.1289   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218   -0.7802   -0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956    1.1480    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519    2.7815    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    1.5161    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    2.7893    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -2.7411   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    0.1880   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791    0.0981    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    2.3718    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046    1.4274    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    2.6719   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462   -0.5154   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527   -1.2048    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268   -2.2018   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -3.1800    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665   -1.7442   -0.6215 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  2  3
 19  2  1  0
  9  5  1  0
 17 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 20 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Methyladenosine	MeSH
N(1)-Methyladenosine	MeSH

Chemical Formula

C₁₁H₁₅N₅O₄

Average Molecular Weight

281.272

Monoisotopic Molecular Weight

281.112403983

IUPAC Name

2-(hydroxymethyl)-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolane-3,4-diol

Traditional Name

2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

CN1C=NC2=C(N=CN2C2OC(CO)C(O)C2O)C1=N

InChI Identifier

InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3

InChI Key

GFYLSDSUCHVORB-UHFFFAOYSA-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
Pentose monosaccharide
Imidazopyrimidine
Purine
Monosaccharide
N-substituted imidazole
Imidolactam
Pyrimidine
Heteroaromatic compound
Azole
Imidazole
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Primary alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (1-METHYLADENOSINE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	-1.8	ALOGPS
logP	-2.1	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	2.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.19 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.1 m³·mol⁻¹	ChemAxon
Polarizability	27.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	161.305	30932474
DeepCCS	[M-H]-	158.947	30932474
DeepCCS	[M-2H]-	192.392	30932474
DeepCCS	[M+Na]+	167.554	30932474
AllCCS	[M+H]+	164.5	32859911
AllCCS	[M+H-H2O]+	161.0	32859911
AllCCS	[M+NH4]+	167.7	32859911
AllCCS	[M+Na]+	168.6	32859911
AllCCS	[M-H]-	164.5	32859911
AllCCS	[M+Na-2H]-	164.1	32859911
AllCCS	[M+HCOO]-	163.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methyladenosin	CN1C=NC2=C(N=CN2C2OC(CO)C(O)C2O)C1=N	3608.2	Standard polar	33892256
1-Methyladenosin	CN1C=NC2=C(N=CN2C2OC(CO)C(O)C2O)C1=N	2740.9	Standard non polar	33892256
1-Methyladenosin	CN1C=NC2=C(N=CN2C2OC(CO)C(O)C2O)C1=N	2887.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Methyladenosin,2TMS,isomer #5	CN1C=NC2=C(N=CN2C2OC(CO)C(O[Si](C)(C)C)C2O)C1=N[Si](C)(C)C	2610.0	Semi standard non polar	33892256
1-Methyladenosin,2TMS,isomer #5	CN1C=NC2=C(N=CN2C2OC(CO)C(O[Si](C)(C)C)C2O)C1=N[Si](C)(C)C	2745.9	Standard non polar	33892256
1-Methyladenosin,2TMS,isomer #5	CN1C=NC2=C(N=CN2C2OC(CO)C(O[Si](C)(C)C)C2O)C1=N[Si](C)(C)C	4260.4	Standard polar	33892256
1-Methyladenosin,3TMS,isomer #1	CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N	2646.6	Semi standard non polar	33892256
1-Methyladenosin,3TMS,isomer #1	CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N	2580.9	Standard non polar	33892256
1-Methyladenosin,3TMS,isomer #1	CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N	3771.6	Standard polar	33892256
1-Methyladenosin,3TMS,isomer #2	CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1=N[Si](C)(C)C	2581.4	Semi standard non polar	33892256
1-Methyladenosin,3TMS,isomer #2	CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1=N[Si](C)(C)C	2801.1	Standard non polar	33892256
1-Methyladenosin,3TMS,isomer #2	CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1=N[Si](C)(C)C	3856.8	Standard polar	33892256
1-Methyladenosin,3TMS,isomer #4	CN1C=NC2=C(N=CN2C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N[Si](C)(C)C	2568.8	Semi standard non polar	33892256
1-Methyladenosin,3TMS,isomer #4	CN1C=NC2=C(N=CN2C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N[Si](C)(C)C	2758.8	Standard non polar	33892256
1-Methyladenosin,3TMS,isomer #4	CN1C=NC2=C(N=CN2C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N[Si](C)(C)C	3777.9	Standard polar	33892256
1-Methyladenosin,4TMS,isomer #1	CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N[Si](C)(C)C	2579.1	Semi standard non polar	33892256
1-Methyladenosin,4TMS,isomer #1	CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N[Si](C)(C)C	2767.9	Standard non polar	33892256
1-Methyladenosin,4TMS,isomer #1	CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N[Si](C)(C)C	3417.3	Standard polar	33892256
1-Methyladenosin,2TBDMS,isomer #3	CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C1=N[Si](C)(C)C(C)(C)C	3073.6	Semi standard non polar	33892256
1-Methyladenosin,2TBDMS,isomer #3	CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C1=N[Si](C)(C)C(C)(C)C	3266.9	Standard non polar	33892256
1-Methyladenosin,2TBDMS,isomer #3	CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C1=N[Si](C)(C)C(C)(C)C	4252.1	Standard polar	33892256
1-Methyladenosin,4TBDMS,isomer #1	CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	3373.9	Semi standard non polar	33892256
1-Methyladenosin,4TBDMS,isomer #1	CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	3575.1	Standard non polar	33892256
1-Methyladenosin,4TBDMS,isomer #1	CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C	3688.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fu-9260000000-df75440994d3681767ba	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyladenosin 10V, Positive-QTOF	splash10-0udi-0920000000-81b09f8e41377ade8445	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyladenosin 20V, Positive-QTOF	splash10-0udi-0900000000-064e0554c4efa5f20bc3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyladenosin 40V, Positive-QTOF	splash10-0udi-1900000000-2f8351d25037e8d6a6de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyladenosin 10V, Negative-QTOF	splash10-0002-0920000000-4e9c4d462ccf1bf4731e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyladenosin 20V, Negative-QTOF	splash10-000t-0900000000-a7f3c6886bb0df4d800a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyladenosin 40V, Negative-QTOF	splash10-001j-1900000000-05fc12b470da83b2dcc5	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00052103

Chemspider ID

21239044

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

260623

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-Methyladenosin (HMDB0243935)

MOL for HMDB0243935 (1-Methyladenosin)

3D MOL for HMDB0243935 (1-Methyladenosin)

3D SDF for HMDB0243935 (1-Methyladenosin)

3D-SDF for HMDB0243935 (1-Methyladenosin)

PDB for HMDB0243935 (1-Methyladenosin)

3D PDB for HMDB0243935 (1-Methyladenosin)

SMILES for HMDB0243935 (1-Methyladenosin)

INCHI for HMDB0243935 (1-Methyladenosin)

Structure for HMDB0243935 (1-Methyladenosin)

3D Structure for HMDB0243935 (1-Methyladenosin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra