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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-04-12 20:28:04 UTC

Update Date

2021-09-14 15:44:58 UTC

HMDB ID

HMDB0006023

Secondary Accession Numbers

HMDB06023

Metabolite Identification

Common Name

3'-O-Methyladenosine

Description

3'-O-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. 3'-O-Methyladenosine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3'-O-methyladenosine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3'-O-Methyladenosine.

Structure

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

HMDB0006023
     RDKit          3D
3'-O-Methyladenosine
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.3852    0.8122   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    1.0321   -0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599   -0.1071   -0.2575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8311   -0.3574    1.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6071   -1.8640    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -2.1577    2.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    0.3216    1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    1.0500    0.1341 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9898    1.2717   -0.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    2.4256   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    2.1494   -0.3376 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    0.8222   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -0.0310   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    0.5248   -0.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -1.3689   -0.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684   -1.8972   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.0507   -0.3112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    0.2705   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    0.1813   -0.9496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1956    0.8531   -2.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    1.7605   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693    0.5820   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376   -0.0061   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.9892   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -0.0784    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316   -2.2380    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -2.3557    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -2.8948    2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636    2.0159    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    3.4056   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410    0.0729   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205    1.3613   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -2.9507   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -0.7725   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    0.2067   -2.8768 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
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  1  0
 19  3  1  0
 18  9  1  0
 18 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  6
  4 25  1  1
  5 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  1
 10 30  1  0
 14 31  1  0
 14 32  1  0
 16 33  1  0
 19 34  1  6
 20 35  1  0
M  END


  Mrv0541 02231220322D          

 20 22  0  0  1  0            999 V2000
   18.6361   -5.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2384   -4.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6520   -5.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7253   -4.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5965   -6.9268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5965   -8.2616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0974   -6.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3830   -8.0066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0974   -9.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8515   -4.8072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3665   -5.4746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8515   -6.1421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6361   -5.0622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9716   -4.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119   -7.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815   -7.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119   -8.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4099   -3.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0974   -8.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3830   -7.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  6  0  0  0
  2 18  1  0  0  0  0
 11  3  1  6  0  0  0
  4 14  1  0  0  0  0
 12  5  1  1  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  1  0  0  0  0
  7 20  2  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  1  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006023

> <DATABASE_NAME>
hmdb

> <SMILES>
CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O4/c1-19-8-5(2-17)20-11(7(8)18)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)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
RYAFZRROCNNRFK-IOSLPCCCSA-N

> <FORMULA>
C11H15N5O4

> <MOLECULAR_WEIGHT>
281.2679

> <EXACT_MASS>
281.112403993

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.25701416083372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.447837368

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.595082712358696

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.585469556905974

> <JCHEM_PKA_STRONGEST_BASIC>
4.9884399053614565

> <JCHEM_POLAR_SURFACE_AREA>
128.54000000000002

> <JCHEM_REFRACTIVITY>
67.9468

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-O-methyladenosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006023
     RDKit          3D
3'-O-Methyladenosine
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.3852    0.8122   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    1.0321   -0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599   -0.1071   -0.2575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8311   -0.3574    1.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6071   -1.8640    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -2.1577    2.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    0.3216    1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    1.0500    0.1341 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9898    1.2717   -0.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    2.4256   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    2.1494   -0.3376 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    0.8222   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -0.0310   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    0.5248   -0.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -1.3689   -0.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684   -1.8972   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.0507   -0.3112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    0.2705   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    0.1813   -0.9496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1956    0.8531   -2.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    1.7605   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693    0.5820   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376   -0.0061   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.9892   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -0.0784    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316   -2.2380    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -2.3557    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -2.8948    2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636    2.0159    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    3.4056   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410    0.0729   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205    1.3613   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -2.9507   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -0.7725   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    0.2067   -2.8768 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
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  1  0
 19  3  1  0
 18  9  1  0
 18 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  6
  4 25  1  1
  5 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  1
 10 30  1  0
 14 31  1  0
 14 32  1  0
 16 33  1  0
 19 34  1  6
 20 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      34.787 -10.989   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.178  -7.943   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      31.084 -10.989   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      36.821  -8.669   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      32.847 -12.930   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      32.847 -15.422   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      30.048 -12.636   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      28.715 -14.946   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      30.048 -17.256   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      33.323  -8.973   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.417 -10.219   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.323 -11.465   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.787  -9.449   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.414  -8.043   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.382 -13.406   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.752 -14.176   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.382 -14.946   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.498  -6.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.048 -15.716   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.715 -13.406   0.000  0.00  0.00           C+0
CONECT    1   12   13                                                       
CONECT    2   10   18                                                       
CONECT    3   11                                                            
CONECT    4   14                                                            
CONECT    5   12   15   16                                                  
CONECT    6   16   17                                                       
CONECT    7   15   20                                                       
CONECT    8   19   20                                                       
CONECT    9   19                                                            
CONECT   10    2   11   13                                                  
CONECT   11    3   10   12                                                  
CONECT   12    1    5   11                                                  
CONECT   13    1   10   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    HMDB0006023
HETATM    1  C1  UNL     1      -4.385   0.812  -0.857  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.129   1.032  -0.274  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.360  -0.107  -0.257  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.831  -0.357   1.140  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.607  -1.864   1.255  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.060  -2.158   2.489  1.00  0.00           O  
HETATM    7  O3  UNL     1      -0.650   0.322   1.270  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.412   1.050   0.134  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.990   1.272  -0.074  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.653   2.426  -0.120  1.00  0.00           C  
HETATM   11  N2  UNL     1       2.956   2.149  -0.338  1.00  0.00           N  
HETATM   12  C7  UNL     1       3.136   0.822  -0.433  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.198  -0.031  -0.642  1.00  0.00           C  
HETATM   14  N3  UNL     1       5.504   0.525  -0.819  1.00  0.00           N  
HETATM   15  N4  UNL     1       3.993  -1.369  -0.678  1.00  0.00           N  
HETATM   16  C9  UNL     1       2.768  -1.897  -0.513  1.00  0.00           C  
HETATM   17  N5  UNL     1       1.754  -1.051  -0.311  1.00  0.00           N  
HETATM   18  C10 UNL     1       1.880   0.271  -0.264  1.00  0.00           C  
HETATM   19  C11 UNL     1      -1.022   0.181  -0.950  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.196   0.853  -2.140  1.00  0.00           O  
HETATM   21  H1  UNL     1      -4.939   1.761  -0.835  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.169   0.582  -1.935  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.938  -0.006  -0.364  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.852  -0.989  -0.698  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.536  -0.078   1.930  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.932  -2.238   0.467  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.586  -2.356   1.149  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.534  -2.895   2.949  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.964   2.016   0.165  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.256   3.406  -0.008  1.00  0.00           H  
HETATM   31  H11 UNL     1       6.141   0.073  -1.499  1.00  0.00           H  
HETATM   32  H12 UNL     1       5.821   1.361  -0.285  1.00  0.00           H  
HETATM   33  H13 UNL     1       2.565  -2.951  -0.534  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.505  -0.773  -1.038  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.010   0.207  -2.877  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4   19   24
CONECT    4    5    7   25
CONECT    5    6   26   27
CONECT    6   28
CONECT    7    8
CONECT    8    9   19   29
CONECT    9   10   18
CONECT   10   11   11   30
CONECT   11   12
CONECT   12   13   13   18
CONECT   13   14   15
CONECT   14   31   32
CONECT   15   16   16
CONECT   16   17   33
CONECT   17   18   18
CONECT   19   20   34
CONECT   20   35
END

HMDB0006023
     RDKit          3D
3'-O-Methyladenosine
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.3852    0.8122   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    1.0321   -0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599   -0.1071   -0.2575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8311   -0.3574    1.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6071   -1.8640    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -2.1577    2.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    0.3216    1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    1.0500    0.1341 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9898    1.2717   -0.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    2.4256   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    2.1494   -0.3376 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    0.8222   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -0.0310   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    0.5248   -0.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -1.3689   -0.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684   -1.8972   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.0507   -0.3112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    0.2705   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    0.1813   -0.9496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1956    0.8531   -2.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    1.7605   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693    0.5820   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376   -0.0061   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.9892   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -0.0784    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316   -2.2380    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -2.3557    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -2.8948    2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636    2.0159    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    3.4056   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410    0.0729   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205    1.3613   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -2.9507   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -0.7725   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    0.2067   -2.8768 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
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  1  0
 19  3  1  0
 18  9  1  0
 18 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  6
  4 25  1  1
  5 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  1
 10 30  1  0
 14 31  1  0
 14 32  1  0
 16 33  1  0
 19 34  1  6
 20 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3'-O-Methyl-adenosine	HMDB
3'-O-Methyladenosine	MeSH

Chemical Formula

C₁₁H₁₅N₅O₄

Average Molecular Weight

281.2679

Monoisotopic Molecular Weight

281.112403993

IUPAC Name

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

Traditional Name

3'-O-methyladenosine

CAS Registry Number

10300-22-8

SMILES

CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C11H15N5O4/c1-19-8-5(2-17)20-11(7(8)18)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)/t5-,7-,8-,11-/m1/s1

InChI Key

RYAFZRROCNNRFK-IOSLPCCCSA-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: HMDB0006023)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.99 g/L	ALOGPS
logP	-0.86	ALOGPS
logP	-1.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.59	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	27.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	166.165	31661259
DarkChem	[M-H]-	160.43	31661259
DeepCCS	[M+H]+	157.257	30932474
DeepCCS	[M-H]-	154.861	30932474
DeepCCS	[M-2H]-	189.427	30932474
DeepCCS	[M+Na]+	163.865	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
3'-O-Methyladenosine	CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2N	3386.1	Standard polar	33892256
3'-O-Methyladenosine	CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2N	2308.0	Standard non polar	33892256
3'-O-Methyladenosine	CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2N	2582.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-O-Methyladenosine,1TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	2573.9	Semi standard non polar	33892256
3'-O-Methyladenosine,1TMS,isomer #2	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C	2565.1	Semi standard non polar	33892256
3'-O-Methyladenosine,1TMS,isomer #3	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@@H]1O	2628.4	Semi standard non polar	33892256
3'-O-Methyladenosine,2TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C	2520.1	Semi standard non polar	33892256
3'-O-Methyladenosine,2TMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@@H]1O	2603.1	Semi standard non polar	33892256
3'-O-Methyladenosine,2TMS,isomer #3	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	2583.0	Semi standard non polar	33892256
3'-O-Methyladenosine,2TMS,isomer #4	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	2615.4	Semi standard non polar	33892256
3'-O-Methyladenosine,3TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	2581.6	Semi standard non polar	33892256
3'-O-Methyladenosine,3TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	2683.8	Standard non polar	33892256
3'-O-Methyladenosine,3TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	3853.3	Standard polar	33892256
3'-O-Methyladenosine,3TMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	2603.5	Semi standard non polar	33892256
3'-O-Methyladenosine,3TMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	2725.7	Standard non polar	33892256
3'-O-Methyladenosine,3TMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	3545.7	Standard polar	33892256
3'-O-Methyladenosine,3TMS,isomer #3	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	2586.2	Semi standard non polar	33892256
3'-O-Methyladenosine,3TMS,isomer #3	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	2745.2	Standard non polar	33892256
3'-O-Methyladenosine,3TMS,isomer #3	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	3499.4	Standard polar	33892256
3'-O-Methyladenosine,4TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	2631.7	Semi standard non polar	33892256
3'-O-Methyladenosine,4TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	2759.7	Standard non polar	33892256
3'-O-Methyladenosine,4TMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C	3259.0	Standard polar	33892256
3'-O-Methyladenosine,1TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	2794.5	Semi standard non polar	33892256
3'-O-Methyladenosine,1TBDMS,isomer #2	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	2781.5	Semi standard non polar	33892256
3'-O-Methyladenosine,1TBDMS,isomer #3	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	2796.7	Semi standard non polar	33892256
3'-O-Methyladenosine,2TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	2938.1	Semi standard non polar	33892256
3'-O-Methyladenosine,2TBDMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	2934.4	Semi standard non polar	33892256
3'-O-Methyladenosine,2TBDMS,isomer #3	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	2911.7	Semi standard non polar	33892256
3'-O-Methyladenosine,2TBDMS,isomer #4	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	2966.8	Semi standard non polar	33892256
3'-O-Methyladenosine,3TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3118.2	Semi standard non polar	33892256
3'-O-Methyladenosine,3TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3311.6	Standard non polar	33892256
3'-O-Methyladenosine,3TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3922.3	Standard polar	33892256
3'-O-Methyladenosine,3TBDMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	3105.1	Semi standard non polar	33892256
3'-O-Methyladenosine,3TBDMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	3370.0	Standard non polar	33892256
3'-O-Methyladenosine,3TBDMS,isomer #2	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	3656.5	Standard polar	33892256
3'-O-Methyladenosine,3TBDMS,isomer #3	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3098.6	Semi standard non polar	33892256
3'-O-Methyladenosine,3TBDMS,isomer #3	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3379.0	Standard non polar	33892256
3'-O-Methyladenosine,3TBDMS,isomer #3	CO[C@@H]1[C@@H](CO)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3621.5	Standard polar	33892256
3'-O-Methyladenosine,4TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3296.1	Semi standard non polar	33892256
3'-O-Methyladenosine,4TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3538.9	Standard non polar	33892256
3'-O-Methyladenosine,4TBDMS,isomer #1	CO[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C	3554.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-O-Methyladenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-007d-9320000000-1445042caabd6cec8598	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-O-Methyladenosine GC-MS (2 TMS) - 70eV, Positive	splash10-00di-7921000000-e36d165aff93d98d9d6f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-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 - 3'-O-Methyladenosine 10V, Positive-QTOF	splash10-000i-0940000000-ab2d59dde79772e27f3f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyladenosine 20V, Positive-QTOF	splash10-000i-0900000000-2b55008c3d1fdea3fb02	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyladenosine 40V, Positive-QTOF	splash10-00kr-1900000000-8f108a9a44c2d2aaffcb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyladenosine 10V, Negative-QTOF	splash10-001i-0490000000-e98f50c55ae34c6d02aa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyladenosine 20V, Negative-QTOF	splash10-001i-0900000000-641bf502f3d2e2d52d1e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyladenosine 40V, Negative-QTOF	splash10-053r-2900000000-9ca47f33ddb3da0d946e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyladenosine 10V, Negative-QTOF	splash10-001i-0490000000-174b309c41692bde9549	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyladenosine 20V, Negative-QTOF	splash10-001i-0900000000-61ee2751824333fd439d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyladenosine 40V, Negative-QTOF	splash10-0a59-1900000000-90f8f68b5d7fa6d7b135	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyladenosine 10V, Positive-QTOF	splash10-000i-0900000000-c1ee2199364d0258bae1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyladenosine 20V, Positive-QTOF	splash10-000i-0900000000-c1ee2199364d0258bae1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methyladenosine 40V, Positive-QTOF	splash10-000i-1900000000-c7550b3a86455844a810	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

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

FDB023803

KNApSAcK ID

Not Available

Chemspider ID

74481

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

82530

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

Tong, George L.; Lee, William Wei; Goodman, Leon. Synthesis of some 3'-O-methylpurine ribonucleosides. Journal of Organic Chemistry (1967), 32(6), 1984-6.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3'-O-Methyladenosine (HMDB0006023)

MOL for HMDB0006023 (3'-O-Methyladenosine)

3D MOL for HMDB0006023 (3'-O-Methyladenosine)

3D SDF for HMDB0006023 (3'-O-Methyladenosine)

3D-SDF for HMDB0006023 (3'-O-Methyladenosine)

PDB for HMDB0006023 (3'-O-Methyladenosine)

3D PDB for HMDB0006023 (3'-O-Methyladenosine)

SMILES for HMDB0006023 (3'-O-Methyladenosine)

INCHI for HMDB0006023 (3'-O-Methyladenosine)

Structure for HMDB0006023 (3'-O-Methyladenosine)

3D Structure for HMDB0006023 (3'-O-Methyladenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra