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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:53:52 UTC

Update Date

2021-09-26 22:54:33 UTC

HMDB ID

HMDB0245849

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Deazaadenosine

Description

3-Deazaadenosine, also known as deae cellulose, belongs to the class of organic compounds known as imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides. These are organic compounds in which the C-1 of a ribosyl moiety is N-linked to an imidazole[4,5-c]pyridine ring system. Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety. Based on a literature review a significant number of articles have been published on 3-Deazaadenosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-deazaadenosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Deazaadenosine 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

HMDB0245849
     RDKit          3D
3-Deazaadenosine
 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8204    1.5790   -0.7792 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    0.5077   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.6470    0.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -1.6900    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -1.6261    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -0.4664   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    0.5691   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    1.5736   -1.0292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    1.1650   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -0.0962   -0.5118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -0.9232   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -0.3684   -0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745    0.3556   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    0.7430   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133    1.5279   -1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725   -0.6734    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303   -0.1489    2.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -1.0512    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -0.0284    1.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    1.9089   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    2.0531   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -2.6207    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -2.4358    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    1.7824   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -1.9575   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    1.2195    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -0.1045   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689    1.4500    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838    1.4153   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -1.5648    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    0.6379    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -2.0369    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -0.0485    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  9 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END

  Mrv1652309112100542D          

 19 21  0  0  0  0            999 V2000
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    3.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 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
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245849

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=CC2=C1N=CN2C1OC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)

> <INCHI_KEY>
DBZQFUNLCALWDY-UHFFFAOYSA-N

> <FORMULA>
C11H14N4O4

> <MOLECULAR_WEIGHT>
266.257

> <EXACT_MASS>
266.101504947

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.984764580394376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.7525879936666664

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.891802949212785

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455603669523711

> <JCHEM_PKA_STRONGEST_BASIC>
7.283466451879476

> <JCHEM_POLAR_SURFACE_AREA>
126.65

> <JCHEM_REFRACTIVITY>
64.4218

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-deaza-adenosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245849
     RDKit          3D
3-Deazaadenosine
 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8204    1.5790   -0.7792 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    0.5077   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.6470    0.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -1.6900    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -1.6261    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -0.4664   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    0.5691   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    1.5736   -1.0292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    1.1650   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -0.0962   -0.5118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -0.9232   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -0.3684   -0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745    0.3556   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    0.7430   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133    1.5279   -1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725   -0.6734    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303   -0.1489    2.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -1.0512    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -0.0284    1.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    1.9089   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    2.0531   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -2.6207    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -2.4358    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    1.7824   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -1.9575   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    1.2195    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -0.1045   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689    1.4500    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838    1.4153   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -1.5648    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    0.6379    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -2.0369    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -0.0485    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  9 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.454   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.382   3.956   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.382   5.496   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.846   5.972   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.752   4.726   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.322   7.437   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.292   8.581   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.136   6.402   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.136   3.051   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       6.121  -2.310   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    7   11   14                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   11                                                            
CONECT   19    4                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0245849
HETATM    1  N1  UNL     1       4.820   1.579  -0.779  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.954   0.508  -0.447  1.00  0.00           C  
HETATM    3  N2  UNL     1       4.480  -0.647   0.033  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.698  -1.690   0.362  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.330  -1.626   0.223  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.735  -0.466  -0.265  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.592   0.569  -0.585  1.00  0.00           C  
HETATM    8  N3  UNL     1       1.821   1.574  -1.029  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.547   1.165  -0.982  1.00  0.00           C  
HETATM   10  N4  UNL     1       0.469  -0.096  -0.512  1.00  0.00           N  
HETATM   11  C7  UNL     1      -0.684  -0.923  -0.296  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.748  -0.368  -0.989  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.475   0.356  -0.043  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.828   0.743  -0.576  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.613   1.528  -1.712  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.573  -0.673   1.073  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.030  -0.149   2.251  1.00  0.00           O  
HETATM   18  C11 UNL     1      -1.084  -1.051   1.141  1.00  0.00           C  
HETATM   19  O4  UNL     1      -0.499  -0.028   1.923  1.00  0.00           O  
HETATM   20  H1  UNL     1       5.539   1.909  -0.104  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.754   2.053  -1.701  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.132  -2.621   0.750  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.667  -2.436   0.473  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.279   1.782  -1.285  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.524  -1.958  -0.704  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.930   1.220   0.363  1.00  0.00           H  
HETATM   27  H8  UNL     1      -4.492  -0.105  -0.743  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.269   1.450   0.187  1.00  0.00           H  
HETATM   29  H10 UNL     1      -4.284   1.415  -2.405  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.138  -1.565   0.766  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.618   0.638   2.140  1.00  0.00           H  
HETATM   32  H13 UNL     1      -0.943  -2.037   1.578  1.00  0.00           H  
HETATM   33  H14 UNL     1       0.474  -0.048   1.895  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   22
CONECT    5    6   23
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   24
CONECT   10   11
CONECT   11   12   18   25
CONECT   12   13
CONECT   13   14   16   26
CONECT   14   15   27   28
CONECT   15   29
CONECT   16   17   18   30
CONECT   17   31
CONECT   18   19   32
CONECT   19   33
END

HMDB0245849
     RDKit          3D
3-Deazaadenosine
 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8204    1.5790   -0.7792 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    0.5077   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.6470    0.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -1.6900    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -1.6261    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -0.4664   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    0.5691   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    1.5736   -1.0292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    1.1650   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -0.0962   -0.5118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -0.9232   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -0.3684   -0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745    0.3556   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    0.7430   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133    1.5279   -1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725   -0.6734    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303   -0.1489    2.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -1.0512    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -0.0284    1.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    1.9089   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    2.0531   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -2.6207    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -2.4358    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    1.7824   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -1.9575   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    1.2195    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -0.1045   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689    1.4500    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838    1.4153   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -1.5648    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    0.6379    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -2.0369    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -0.0485    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  9 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
DEAE cellulose	HMDB
DEAE-cellulose	HMDB

Chemical Formula

C₁₁H₁₄N₄O₄

Average Molecular Weight

266.257

Monoisotopic Molecular Weight

266.101504947

IUPAC Name

2-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-5-(hydroxymethyl)oxolane-3,4-diol

Traditional Name

3-deaza-adenosine

CAS Registry Number

Not Available

SMILES

NC1=NC=CC2=C1N=CN2C1OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)

InChI Key

DBZQFUNLCALWDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides. These are organic compounds in which the C-1 of a ribosyl moiety is N-linked to an imidazole[4,5-c]pyridine ring system. Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides

Sub Class

Not Available

Direct Parent

Imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides

Alternative Parents

Substituents

Imidazole[4,5-c]pyridine ribonucleoside,ribonucleotide or analogue
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Imidazopyridine
Imidazo-[4,5-c]pyridine
Aminopyridine
Monosaccharide
Imidolactam
Pyridine
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Primary amine
Organic nitrogen compound
Amine
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0245849)

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	-0.86	ALOGPS
logP	-1.8	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	7.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	126.65 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.42 m³·mol⁻¹	ChemAxon
Polarizability	25.98 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]+	161.239	30932474
DeepCCS	[M-H]-	158.881	30932474
DeepCCS	[M-2H]-	192.028	30932474
DeepCCS	[M+Na]+	167.332	30932474
AllCCS	[M+H]+	161.7	32859911
AllCCS	[M+H-H2O]+	158.1	32859911
AllCCS	[M+NH4]+	165.0	32859911
AllCCS	[M+Na]+	166.0	32859911
AllCCS	[M-H]-	159.9	32859911
AllCCS	[M+Na-2H]-	159.5	32859911
AllCCS	[M+HCOO]-	159.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Deazaadenosine	NC1=NC=CC2=C1N=CN2C1OC(CO)C(O)C1O	3770.5	Standard polar	33892256
3-Deazaadenosine	NC1=NC=CC2=C1N=CN2C1OC(CO)C(O)C1O	1680.8	Standard non polar	33892256
3-Deazaadenosine	NC1=NC=CC2=C1N=CN2C1OC(CO)C(O)C1O	2749.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Deazaadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2648.4	Semi standard non polar	33892256
3-Deazaadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2666.3	Standard non polar	33892256
3-Deazaadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3407.9	Standard polar	33892256
3-Deazaadenosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O[Si](C)(C)C)C1O	2683.0	Semi standard non polar	33892256
3-Deazaadenosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O[Si](C)(C)C)C1O	2823.8	Standard non polar	33892256
3-Deazaadenosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O[Si](C)(C)C)C1O	3341.4	Standard polar	33892256
3-Deazaadenosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O)C1O[Si](C)(C)C	2696.7	Semi standard non polar	33892256
3-Deazaadenosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O)C1O[Si](C)(C)C	2813.6	Standard non polar	33892256
3-Deazaadenosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O)C1O[Si](C)(C)C	3315.0	Standard polar	33892256
3-Deazaadenosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C1O[Si](C)(C)C	2688.9	Semi standard non polar	33892256
3-Deazaadenosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C1O[Si](C)(C)C	2785.3	Standard non polar	33892256
3-Deazaadenosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C1O[Si](C)(C)C	3249.7	Standard polar	33892256
3-Deazaadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2707.7	Semi standard non polar	33892256
3-Deazaadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2780.2	Standard non polar	33892256
3-Deazaadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2991.8	Standard polar	33892256
3-Deazaadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3455.6	Semi standard non polar	33892256
3-Deazaadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3499.3	Standard non polar	33892256
3-Deazaadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3679.0	Standard polar	33892256
3-Deazaadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3462.1	Semi standard non polar	33892256
3-Deazaadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3642.9	Standard non polar	33892256
3-Deazaadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3570.0	Standard polar	33892256
3-Deazaadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3479.2	Semi standard non polar	33892256
3-Deazaadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3628.4	Standard non polar	33892256
3-Deazaadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3548.8	Standard polar	33892256
3-Deazaadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C1O[Si](C)(C)C(C)(C)C	3460.7	Semi standard non polar	33892256
3-Deazaadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C1O[Si](C)(C)C(C)(C)C	3584.5	Standard non polar	33892256
3-Deazaadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C1O[Si](C)(C)C(C)(C)C	3499.2	Standard polar	33892256
3-Deazaadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3606.9	Semi standard non polar	33892256
3-Deazaadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3739.6	Standard non polar	33892256
3-Deazaadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3401.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9330000000-7b642fff990fe74b527d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Deazaadenosine GC-MS (TBDMS_2_1) - 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 - 3-Deazaadenosine 10V, Positive-QTOF	splash10-000i-0920000000-568d033a276ccf77708d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Deazaadenosine 20V, Positive-QTOF	splash10-000i-0900000000-8f83adfdebf7f5ba00f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Deazaadenosine 40V, Positive-QTOF	splash10-000i-1900000000-49a893e3b1addb227f75	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Deazaadenosine 10V, Negative-QTOF	splash10-001i-0910000000-decc92dbf46de7045d27	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Deazaadenosine 20V, Negative-QTOF	splash10-001i-0910000000-db3e0a4ac0c33b01a1ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Deazaadenosine 40V, Negative-QTOF	splash10-001i-2900000000-4a8a1d76cd1a28be962b	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)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

Not Available

Chemspider ID

1589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1651

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 3-Deazaadenosine (HMDB0245849)

MOL for HMDB0245849 (3-Deazaadenosine)

3D MOL for HMDB0245849 (3-Deazaadenosine)

3D SDF for HMDB0245849 (3-Deazaadenosine)

3D-SDF for HMDB0245849 (3-Deazaadenosine)

PDB for HMDB0245849 (3-Deazaadenosine)

3D PDB for HMDB0245849 (3-Deazaadenosine)

SMILES for HMDB0245849 (3-Deazaadenosine)

INCHI for HMDB0245849 (3-Deazaadenosine)

Structure for HMDB0245849 (3-Deazaadenosine)

3D Structure for HMDB0245849 (3-Deazaadenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra