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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-08-13 16:49:42 UTC

Update Date

2022-09-22 18:34:18 UTC

HMDB ID

HMDB0004326

Secondary Accession Numbers

HMDB04326

Metabolite Identification

Common Name

2'-O-Methyladenosine

Description

2'-O-Methyladenosine is a methylated adenine residue. 2'-O-Methyladenosine is a naturally occurring 2'-O-methylpurine nucleoside with long lasting hypotensive properties; resistance of 2'-O-methyladenosine against adenosine deaminase is thought to contribute to prolonged activity. 2'-O-Methyladenosine occurs in human fluids, and they increase in urines of untreated adenosine deaminase (ADA) deficient patients (OMIM 608958 ). (PMID: 9539952 , 6980397 ).

Structure

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

HMDB0004326
     RDKit          3D
2'-O-Methyladenosine
 35 37  0  0  0  0  0  0  0  0999 V2000
   -1.4316    2.7338    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.4262    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    0.5067   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -0.2288   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    0.3899   -1.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -1.5208   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -1.3008    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -2.3929    1.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -1.7973    0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -0.6025    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849   -0.7041   -0.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -1.4949   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -1.2759   -1.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.3701   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    0.2153    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918   -0.1732   -0.6788 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    1.1056    1.0342 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    1.4716    1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    0.9237    1.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    0.0077    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    3.1378   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    3.3505    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    2.9178    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    1.0402   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -0.4819   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523    1.0255   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211   -2.3408   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858   -1.1313    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -0.4052    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -2.8399    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844   -0.5345    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -2.1801   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429    0.4746   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -1.1719   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    2.2202    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10  3  1  0
 20 11  1  0
 20 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 12 32  1  0
 16 33  1  0
 16 34  1  0
 18 35  1  0
M  END

  Mrv0541 02231219562D          

 20 22  0  0  0  0            999 V2000
   27.6688  -10.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5749   -9.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6325   -8.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0916   -9.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6275  -11.0421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6275  -12.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1323  -10.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4178  -12.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1323  -13.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3999   -9.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8837  -10.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8860   -8.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6703   -9.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3385   -8.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8468  -11.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1089  -11.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8468  -12.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1636   -8.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1323  -12.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4178  -11.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004326

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C12

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

> <INCHI_KEY>
FPUGCISOLXNPPC-UHFFFAOYSA-N

> <FORMULA>
C11H15N5O4

> <MOLECULAR_WEIGHT>
281.2679

> <EXACT_MASS>
281.112403993

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.325007924819012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-ol

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-1.447837368

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.695414646863878

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.992758537369745

> <JCHEM_PKA_STRONGEST_BASIC>
4.988388054669781

> <JCHEM_POLAR_SURFACE_AREA>
128.54000000000002

> <JCHEM_REFRACTIVITY>
67.9468

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-O-methyladenosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004326
     RDKit          3D
2'-O-Methyladenosine
 35 37  0  0  0  0  0  0  0  0999 V2000
   -1.4316    2.7338    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.4262    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    0.5067   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -0.2288   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    0.3899   -1.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -1.5208   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -1.3008    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -2.3929    1.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -1.7973    0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -0.6025    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849   -0.7041   -0.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -1.4949   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -1.2759   -1.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.3701   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    0.2153    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918   -0.1732   -0.6788 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    1.1056    1.0342 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    1.4716    1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    0.9237    1.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    0.0077    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    3.1378   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    3.3505    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    2.9178    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    1.0402   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -0.4819   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523    1.0255   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211   -2.3408   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858   -1.1313    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -0.4052    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -2.8399    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844   -0.5345    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -2.1801   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429    0.4746   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -1.1719   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    2.2202    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10  3  1  0
 20 11  1  0
 20 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 12 32  1  0
 16 33  1  0
 16 34  1  0
 18 35  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      51.648 -18.675   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      47.740 -17.898   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      49.714 -15.191   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      54.304 -16.860   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      49.705 -20.612   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      49.705 -23.090   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      46.914 -20.311   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      45.580 -22.621   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      46.914 -24.931   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      49.280 -17.901   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.183 -19.148   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      50.187 -16.656   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      51.651 -17.135   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      52.899 -16.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.247 -21.081   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.603 -21.851   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      48.247 -22.621   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      46.972 -16.563   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.914 -23.391   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.580 -21.081   0.000  0.00  0.00           C+0
CONECT    1   11   13                                                       
CONECT    2   10   18                                                       
CONECT    3   12                                                            
CONECT    4   14                                                            
CONECT    5   11   15   16                                                  
CONECT    6   16   17                                                       
CONECT    7   15   20                                                       
CONECT    8   19   20                                                       
CONECT    9   19                                                            
CONECT   10    2   11   12                                                  
CONECT   11    1    5   10                                                  
CONECT   12    3   10   13                                                  
CONECT   13    1   12   14                                                  
CONECT   14    4   13                                                       
CONECT   15    5    7   17                                                  
CONECT   16    5    6                                                       
CONECT   17    6   15   19                                                  
CONECT   18    2                                                            
CONECT   19    8    9   17                                                  
CONECT   20    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0004326
HETATM    1  C1  UNL     1      -1.432   2.734   0.320  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.820   1.426   0.482  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.223   0.507  -0.320  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.171  -0.229  -1.243  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.415   0.390  -1.326  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.370  -1.521  -0.465  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.419  -1.301   0.585  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.591  -2.393   1.399  1.00  0.00           O  
HETATM    9  O4  UNL     1      -1.123  -1.797   0.029  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.503  -0.603   0.358  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.885  -0.704  -0.111  1.00  0.00           N  
HETATM   12  C7  UNL     1       1.328  -1.495  -1.101  1.00  0.00           C  
HETATM   13  N2  UNL     1       2.655  -1.276  -1.199  1.00  0.00           N  
HETATM   14  C8  UNL     1       3.035  -0.370  -0.292  1.00  0.00           C  
HETATM   15  C9  UNL     1       4.242   0.215   0.047  1.00  0.00           C  
HETATM   16  N3  UNL     1       5.392  -0.173  -0.679  1.00  0.00           N  
HETATM   17  N4  UNL     1       4.239   1.106   1.034  1.00  0.00           N  
HETATM   18  C10 UNL     1       3.143   1.472   1.721  1.00  0.00           C  
HETATM   19  N5  UNL     1       1.964   0.924   1.416  1.00  0.00           N  
HETATM   20  C11 UNL     1       1.915   0.008   0.413  1.00  0.00           C  
HETATM   21  H1  UNL     1      -1.614   3.138  -0.699  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.053   3.350   1.005  1.00  0.00           H  
HETATM   23  H3  UNL     1      -0.371   2.918   0.656  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.503   1.040  -0.978  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.735  -0.482  -2.211  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.452   1.025  -0.547  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.721  -2.341  -1.120  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.386  -1.131   0.047  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.242  -0.405   1.206  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.768  -2.840   1.667  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.484  -0.535   1.460  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.721  -2.180  -1.705  1.00  0.00           H  
HETATM   33  H13 UNL     1       5.943   0.475  -1.268  1.00  0.00           H  
HETATM   34  H14 UNL     1       5.684  -1.172  -0.602  1.00  0.00           H  
HETATM   35  H15 UNL     1       3.251   2.220   2.523  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4   10   24
CONECT    4    5    6   25
CONECT    5   26
CONECT    6    7    9   27
CONECT    7    8   28   29
CONECT    8   30
CONECT    9   10
CONECT   10   11   31
CONECT   11   12   20
CONECT   12   13   13   32
CONECT   13   14
CONECT   14   15   15   20
CONECT   15   16   17
CONECT   16   33   34
CONECT   17   18   18
CONECT   18   19   35
CONECT   19   20   20
END

HMDB0004326
     RDKit          3D
2'-O-Methyladenosine
 35 37  0  0  0  0  0  0  0  0999 V2000
   -1.4316    2.7338    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.4262    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    0.5067   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -0.2288   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    0.3899   -1.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -1.5208   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -1.3008    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -2.3929    1.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -1.7973    0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -0.6025    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849   -0.7041   -0.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -1.4949   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -1.2759   -1.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.3701   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    0.2153    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918   -0.1732   -0.6788 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    1.1056    1.0342 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    1.4716    1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    0.9237    1.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    0.0077    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    3.1378   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    3.3505    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    2.9178    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    1.0402   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -0.4819   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523    1.0255   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211   -2.3408   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858   -1.1313    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -0.4052    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -2.8399    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844   -0.5345    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -2.1801   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429    0.4746   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -1.1719   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    2.2202    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10  3  1  0
 20 11  1  0
 20 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 12 32  1  0
 16 33  1  0
 16 34  1  0
 18 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-O-Methyla-denosine	HMDB
2-O-Methyladenosine	HMDB

Chemical Formula

C₁₁H₁₅N₅O₄

Average Molecular Weight

281.2679

Monoisotopic Molecular Weight

281.112403993

IUPAC Name

5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-ol

Traditional Name

2-O-methyladenosine

CAS Registry Number

2140-79-6

SMILES

COC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C12

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0004326)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	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]-	MetCCS_train_neg	158.373	30932474
[M-H]-	Not Available	158.373	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000137

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.54 g/L	ALOGPS
logP	-0.88	ALOGPS
logP	-1.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.99	ChemAxon
pKa (Strongest Basic)	4.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	67.95 m³·mol⁻¹	ChemAxon
Polarizability	27.33 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]+	165.054	31661259
DarkChem	[M-H]-	162.97	31661259
DeepCCS	[M-2H]-	196.349	30932474
DeepCCS	[M+Na]+	171.915	30932474
AllCCS	[M+H]+	165.1	32859911
AllCCS	[M+H-H2O]+	161.6	32859911
AllCCS	[M+NH4]+	168.3	32859911
AllCCS	[M+Na]+	169.3	32859911
AllCCS	[M-H]-	163.9	32859911
AllCCS	[M+Na-2H]-	163.5	32859911
AllCCS	[M+HCOO]-	163.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'-O-Methyladenosine	COC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C12	3438.6	Standard polar	33892256
2'-O-Methyladenosine	COC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C12	2220.6	Standard non polar	33892256
2'-O-Methyladenosine	COC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C12	2630.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'-O-Methyladenosine,1TMS,isomer #1	COC1C(O[Si](C)(C)C)C(CO)OC1N1C=NC2=C(N)N=CN=C21	2650.1	Semi standard non polar	33892256
2'-O-Methyladenosine,1TMS,isomer #2	COC1C(O)C(CO[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	2622.0	Semi standard non polar	33892256
2'-O-Methyladenosine,1TMS,isomer #3	COC1C(O)C(CO)OC1N1C=NC2=C(N[Si](C)(C)C)N=CN=C21	2661.8	Semi standard non polar	33892256
2'-O-Methyladenosine,2TMS,isomer #1	COC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	2605.0	Semi standard non polar	33892256
2'-O-Methyladenosine,2TMS,isomer #2	COC1C(O[Si](C)(C)C)C(CO)OC1N1C=NC2=C(N[Si](C)(C)C)N=CN=C21	2627.2	Semi standard non polar	33892256
2'-O-Methyladenosine,2TMS,isomer #3	COC1C(O)C(CO[Si](C)(C)C)OC1N1C=NC2=C(N[Si](C)(C)C)N=CN=C21	2618.6	Semi standard non polar	33892256
2'-O-Methyladenosine,2TMS,isomer #4	COC1C(O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2657.4	Semi standard non polar	33892256
2'-O-Methyladenosine,3TMS,isomer #1	COC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N1C=NC2=C(N[Si](C)(C)C)N=CN=C21	2620.9	Semi standard non polar	33892256
2'-O-Methyladenosine,3TMS,isomer #1	COC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N1C=NC2=C(N[Si](C)(C)C)N=CN=C21	2582.1	Standard non polar	33892256
2'-O-Methyladenosine,3TMS,isomer #1	COC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N1C=NC2=C(N[Si](C)(C)C)N=CN=C21	3762.8	Standard polar	33892256
2'-O-Methyladenosine,3TMS,isomer #2	COC1C(O[Si](C)(C)C)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2635.6	Semi standard non polar	33892256
2'-O-Methyladenosine,3TMS,isomer #2	COC1C(O[Si](C)(C)C)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2713.9	Standard non polar	33892256
2'-O-Methyladenosine,3TMS,isomer #2	COC1C(O[Si](C)(C)C)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3589.2	Standard polar	33892256
2'-O-Methyladenosine,3TMS,isomer #3	COC1C(O)C(CO[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2634.9	Semi standard non polar	33892256
2'-O-Methyladenosine,3TMS,isomer #3	COC1C(O)C(CO[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2761.4	Standard non polar	33892256
2'-O-Methyladenosine,3TMS,isomer #3	COC1C(O)C(CO[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3699.0	Standard polar	33892256
2'-O-Methyladenosine,4TMS,isomer #1	COC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2646.0	Semi standard non polar	33892256
2'-O-Methyladenosine,4TMS,isomer #1	COC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2678.1	Standard non polar	33892256
2'-O-Methyladenosine,4TMS,isomer #1	COC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3253.2	Standard polar	33892256
2'-O-Methyladenosine,1TBDMS,isomer #1	COC1C(O[Si](C)(C)C(C)(C)C)C(CO)OC1N1C=NC2=C(N)N=CN=C21	2878.0	Semi standard non polar	33892256
2'-O-Methyladenosine,1TBDMS,isomer #2	COC1C(O)C(CO[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	2870.5	Semi standard non polar	33892256
2'-O-Methyladenosine,1TBDMS,isomer #3	COC1C(O)C(CO)OC1N1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	2843.5	Semi standard non polar	33892256
2'-O-Methyladenosine,2TBDMS,isomer #1	COC1C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3048.6	Semi standard non polar	33892256
2'-O-Methyladenosine,2TBDMS,isomer #2	COC1C(O[Si](C)(C)C(C)(C)C)C(CO)OC1N1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3011.7	Semi standard non polar	33892256
2'-O-Methyladenosine,2TBDMS,isomer #3	COC1C(O)C(CO[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3016.0	Semi standard non polar	33892256
2'-O-Methyladenosine,2TBDMS,isomer #4	COC1C(O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3051.0	Semi standard non polar	33892256
2'-O-Methyladenosine,3TBDMS,isomer #1	COC1C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3170.8	Semi standard non polar	33892256
2'-O-Methyladenosine,3TBDMS,isomer #1	COC1C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3219.4	Standard non polar	33892256
2'-O-Methyladenosine,3TBDMS,isomer #1	COC1C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3880.0	Standard polar	33892256
2'-O-Methyladenosine,3TBDMS,isomer #2	COC1C(O[Si](C)(C)C(C)(C)C)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3185.3	Semi standard non polar	33892256
2'-O-Methyladenosine,3TBDMS,isomer #2	COC1C(O[Si](C)(C)C(C)(C)C)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3304.0	Standard non polar	33892256
2'-O-Methyladenosine,3TBDMS,isomer #2	COC1C(O[Si](C)(C)C(C)(C)C)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3682.6	Standard polar	33892256
2'-O-Methyladenosine,3TBDMS,isomer #3	COC1C(O)C(CO[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3184.2	Semi standard non polar	33892256
2'-O-Methyladenosine,3TBDMS,isomer #3	COC1C(O)C(CO[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3361.8	Standard non polar	33892256
2'-O-Methyladenosine,3TBDMS,isomer #3	COC1C(O)C(CO[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3772.7	Standard polar	33892256
2'-O-Methyladenosine,4TBDMS,isomer #1	COC1C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3322.8	Semi standard non polar	33892256
2'-O-Methyladenosine,4TBDMS,isomer #1	COC1C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3471.5	Standard non polar	33892256
2'-O-Methyladenosine,4TBDMS,isomer #1	COC1C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3547.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-O-Methyladenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9240000000-3ea016d9a2770b10bd9d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-O-Methyladenosine GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9552300000-9d6894ff762efc5d1abc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-O-Methyladenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-O-Methyladenosine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methyladenosine 10V, Positive-QTOF	splash10-000i-0940000000-4258cf1d4a657afc568a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methyladenosine 20V, Positive-QTOF	splash10-000i-0900000000-16b283015917c35b6afa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methyladenosine 40V, Positive-QTOF	splash10-00kr-1900000000-764159e027e5bc9582db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methyladenosine 10V, Negative-QTOF	splash10-001i-0590000000-1619c9ed36ad5f2d2422	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methyladenosine 20V, Negative-QTOF	splash10-001i-0900000000-2979a7c31046131cd93e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methyladenosine 40V, Negative-QTOF	splash10-053r-1900000000-e7dce4fba6acb7142df7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methyladenosine 10V, Negative-QTOF	splash10-001i-0920000000-fca1b99daec86f6d0446	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methyladenosine 20V, Negative-QTOF	splash10-001i-0900000000-8eb0799da82457adca07	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methyladenosine 40V, Negative-QTOF	splash10-001i-1900000000-1ded393a0d4859dfc515	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methyladenosine 10V, Positive-QTOF	splash10-000i-0940000000-2d973e4e08e81c6d6f23	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methyladenosine 20V, Positive-QTOF	splash10-000i-0900000000-8d3b30a5315ec458509f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-O-Methyladenosine 40V, Positive-QTOF	splash10-000i-0900000000-c0ec6f84f1b70c104cfa	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

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

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023364

KNApSAcK ID

Not Available

Chemspider ID

280913

KEGG Compound ID

C04779

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

317398

PDB ID

Not Available

ChEBI ID

119928

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

Yamada T, Kageyama K, Joh Y, Konishi J, Ienaga K: Naturally occurring 2'-O-methylpurine nucleosides with hypotensive properties. Cell Mol Life Sci. 1998 Feb;54(2):125-8. [PubMed:9539952 ]
Hirschhorn R, Ratech H, Rubinstein A, Papageorgiou P, Kesarwala H, Gelfand E, Roegner-Maniscalco V: Increased excretion of modified adenine nucleosides by children with adenosine deaminase deficiency. Pediatr Res. 1982 May;16(5):362-9. [PubMed:6980397 ]

Showing metabocard for 2'-O-Methyladenosine (HMDB0004326)

MOL for HMDB0004326 (2'-O-Methyladenosine)

3D MOL for HMDB0004326 (2'-O-Methyladenosine)

3D SDF for HMDB0004326 (2'-O-Methyladenosine)

3D-SDF for HMDB0004326 (2'-O-Methyladenosine)

PDB for HMDB0004326 (2'-O-Methyladenosine)

3D PDB for HMDB0004326 (2'-O-Methyladenosine)

SMILES for HMDB0004326 (2'-O-Methyladenosine)

INCHI for HMDB0004326 (2'-O-Methyladenosine)

Structure for HMDB0004326 (2'-O-Methyladenosine)

3D Structure for HMDB0004326 (2'-O-Methyladenosine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra