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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:09:35 UTC

Update Date

2021-09-26 22:56:38 UTC

HMDB ID

HMDB0247147

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Oxo-2'-deoxyadenosine

Description

6-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-8-ol belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2. Based on a literature review very few articles have been published on 6-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-8-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-oxo-2'-deoxyadenosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Oxo-2'-deoxyadenosine 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

HMDB0257979
     RDKit          3D
6-Amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.2616    0.0634    0.3760 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -0.4636    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -1.3869    1.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.8867    1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -1.4680    1.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -0.5357    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -0.0089   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    0.8834   -1.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.8939   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    1.6382   -2.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    0.0355   -0.5713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195   -0.2071   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -1.0028    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -0.7289    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -0.6122    1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    0.5304   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    1.5955    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    1.1349    0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.9794   -0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391   -0.4734   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    0.9231    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -2.6437    2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713    1.4302   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -0.7233   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -2.0753    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -0.6262    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -1.5716   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -0.2439    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    0.3402   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    2.4401   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    1.9485    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856    1.8215    0.2843 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
  7  2  1  0
 19 12  1  0
 11  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  8 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
 17 31  1  0
 18 32  1  0
M  END


  Mrv1652309112102092D          

 19 21  0  0  0  0            999 V2000
    0.0865   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247147

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1NC(=O)N2C1CC(O)C(CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4/c11-8-7-9(13-3-12-8)15(10(18)14-7)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H,14,18)(H2,11,12,13)

> <INCHI_KEY>
NDWAUKFSFFRGLF-UHFFFAOYSA-N

> <FORMULA>
C10H13N5O4

> <MOLECULAR_WEIGHT>
267.245

> <EXACT_MASS>
267.096753919

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.952740226582367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8,9-dihydro-7H-purin-8-one

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-1.2561016513333332

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.917780803000092

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.565399177836655

> <JCHEM_PKA_STRONGEST_BASIC>
2.2679946928996655

> <JCHEM_POLAR_SURFACE_AREA>
133.83

> <JCHEM_REFRACTIVITY>
65.2913

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257979
     RDKit          3D
6-Amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.2616    0.0634    0.3760 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -0.4636    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -1.3869    1.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.8867    1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -1.4680    1.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -0.5357    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -0.0089   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    0.8834   -1.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.8939   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    1.6382   -2.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    0.0355   -0.5713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195   -0.2071   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -1.0028    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -0.7289    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -0.6122    1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    0.5304   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    1.5955    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    1.1349    0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.9794   -0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391   -0.4734   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    0.9231    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -2.6437    2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713    1.4302   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -0.7233   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -2.0753    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -0.6262    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -1.5716   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -0.2439    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    0.3402   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    2.4401   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    1.9485    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856    1.8215    0.2843 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
  7  2  1  0
 19 12  1  0
 11  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  8 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
 17 31  1  0
 18 32  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       0.161  -5.259   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.744  -6.505   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.208  -6.029   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.208  -4.489   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.530   1.777   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.454  -6.934   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.293  -8.466   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.268  -7.970   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    9                                                            
CONECT   14    8   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15                                                            
CONECT   17    3   18                                                       
CONECT   18   17                                                            
CONECT   19    2                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0247147
HETATM    1  N1  UNL     1       4.928   1.391   0.458  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.007   0.323   0.440  1.00  0.00           C  
HETATM    3  N2  UNL     1       4.407  -0.940   0.726  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.519  -1.928   0.702  1.00  0.00           C  
HETATM    5  N3  UNL     1       2.234  -1.676   0.395  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.795  -0.424   0.103  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.696   0.614   0.122  1.00  0.00           C  
HETATM    8  N4  UNL     1       2.014   1.727  -0.199  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.721   1.417  -0.416  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.223   2.215  -0.740  1.00  0.00           O  
HETATM   11  N5  UNL     1       0.601   0.094  -0.228  1.00  0.00           N  
HETATM   12  C6  UNL     1      -0.608  -0.672  -0.354  1.00  0.00           C  
HETATM   13  C7  UNL     1      -1.126  -1.180   0.960  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.628  -0.987   0.758  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.104  -2.015  -0.072  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.602   0.294  -0.047  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.925   0.577  -0.711  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.846   0.826   0.324  1.00  0.00           O  
HETATM   19  O4  UNL     1      -1.613   0.034  -0.972  1.00  0.00           O  
HETATM   20  H1  UNL     1       5.209   1.830  -0.441  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.314   1.727   1.356  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.889  -2.928   0.939  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.405   2.689  -0.273  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.419  -1.583  -0.992  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.859  -2.211   1.186  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.835  -0.447   1.740  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.175  -0.908   1.693  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.582  -1.921  -0.931  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.350   1.106   0.666  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.843   1.514  -1.296  1.00  0.00           H  
HETATM   31  H12 UNL     1      -4.309  -0.280  -1.285  1.00  0.00           H  
HETATM   32  H13 UNL     1      -4.689   1.722   0.722  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
CONECT    6    7    7   11
CONECT    7    8
CONECT    8    9   23
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   19   24
CONECT   13   14   25   26
CONECT   14   15   16   27
CONECT   15   28
CONECT   16   17   19   29
CONECT   17   18   30   31
CONECT   18   32
END

HMDB0257979
     RDKit          3D
6-Amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.2616    0.0634    0.3760 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -0.4636    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -1.3869    1.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.8867    1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -1.4680    1.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -0.5357    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -0.0089   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    0.8834   -1.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.8939   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    1.6382   -2.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    0.0355   -0.5713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195   -0.2071   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -1.0028    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -0.7289    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -0.6122    1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    0.5304   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    1.5955    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    1.1349    0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.9794   -0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391   -0.4734   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    0.9231    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -2.6437    2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713    1.4302   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -0.7233   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -2.0753    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -0.6262    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -1.5716   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -0.2439    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    0.3402   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    2.4401   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    1.9485    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856    1.8215    0.2843 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
  7  2  1  0
 19 12  1  0
 11  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  8 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
 17 31  1  0
 18 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
8-oxo-7,8-Dihydro-2'-deoxyadenosine	MeSH, HMDB
8-oxo-DAdo	MeSH, HMDB
2'-Deoxy-7,8-dihydro-8-oxoadenosine	MeSH, HMDB
8-oxo-DA	MeSH, HMDB

Chemical Formula

C₁₀H₁₃N₅O₄

Average Molecular Weight

267.245

Monoisotopic Molecular Weight

267.096753919

IUPAC Name

6-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8,9-dihydro-7H-purin-8-one

Traditional Name

6-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1NC(=O)N2C1CC(O)C(CO)O1

InChI Identifier

InChI=1S/C10H13N5O4/c11-8-7-9(13-3-12-8)15(10(18)14-7)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H,14,18)(H2,11,12,13)

InChI Key

NDWAUKFSFFRGLF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Purine 2'-deoxyribonucleosides

Direct Parent

Purine 2'-deoxyribonucleosides

Alternative Parents

Substituents

Purine 2'-deoxyribonucleoside
6-aminopurine
Purinone
Imidazopyrimidine
Purine
Aminopyrimidine
Imidolactam
N-substituted imidazole
Pyrimidine
Heteroaromatic compound
Azole
Imidazole
Oxolane
Urea
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Azacycle
Primary amine
Primary alcohol
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.3	ALOGPS
logP	-1.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	11.57	ChemAxon
pKa (Strongest Basic)	2.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.29 m³·mol⁻¹	ChemAxon
Polarizability	24.95 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]+	157.53	30932474
DeepCCS	[M-H]-	155.153	30932474
DeepCCS	[M-2H]-	188.27	30932474
DeepCCS	[M+Na]+	163.604	30932474
AllCCS	[M+H]+	160.8	32859911
AllCCS	[M+H-H2O]+	157.1	32859911
AllCCS	[M+NH4]+	164.1	32859911
AllCCS	[M+Na]+	165.1	32859911
AllCCS	[M-H]-	159.3	32859911
AllCCS	[M+Na-2H]-	158.8	32859911
AllCCS	[M+HCOO]-	158.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Oxo-2'-deoxyadenosine,1TMS,isomer #1	C[Si](C)(C)OC1CC(N2C(=O)[NH]C3=C(N)N=CN=C32)OC1CO	2626.1	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,1TMS,isomer #1	C[Si](C)(C)OC1CC(N2C(=O)[NH]C3=C(N)N=CN=C32)OC1CO	2629.6	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,1TMS,isomer #1	C[Si](C)(C)OC1CC(N2C(=O)[NH]C3=C(N)N=CN=C32)OC1CO	4740.7	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,1TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N)N=CN=C32)CC1O	2605.6	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,1TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N)N=CN=C32)CC1O	2674.9	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,1TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N)N=CN=C32)CC1O	4734.7	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,1TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO)O1	2668.7	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,1TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO)O1	2788.3	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,1TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO)O1	4958.6	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,1TMS,isomer #4	C[Si](C)(C)N1C(=O)N(C2CC(O)C(CO)O2)C2=NC=NC(N)=C21	2595.7	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,1TMS,isomer #4	C[Si](C)(C)N1C(=O)N(C2CC(O)C(CO)O2)C2=NC=NC(N)=C21	2689.6	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,1TMS,isomer #4	C[Si](C)(C)N1C(=O)N(C2CC(O)C(CO)O2)C2=NC=NC(N)=C21	4694.4	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N)N=CN=C32)CC1O[Si](C)(C)C	2566.8	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N)N=CN=C32)CC1O[Si](C)(C)C	2647.8	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N)N=CN=C32)CC1O[Si](C)(C)C	4260.9	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O[Si](C)(C)C)C(CO)O1	2629.8	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O[Si](C)(C)C)C(CO)O1	2742.8	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O[Si](C)(C)C)C(CO)O1	4389.2	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #3	C[Si](C)(C)OC1CC(N2C(=O)N([Si](C)(C)C)C3=C(N)N=CN=C32)OC1CO	2598.3	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #3	C[Si](C)(C)OC1CC(N2C(=O)N([Si](C)(C)C)C3=C(N)N=CN=C32)OC1CO	2657.0	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #3	C[Si](C)(C)OC1CC(N2C(=O)N([Si](C)(C)C)C3=C(N)N=CN=C32)OC1CO	4141.0	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO[Si](C)(C)C)O1	2608.7	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO[Si](C)(C)C)O1	2773.1	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO[Si](C)(C)C)O1	4435.6	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C)C3=C(N)N=CN=C32)CC1O	2558.9	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C)C3=C(N)N=CN=C32)CC1O	2707.2	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C)C3=C(N)N=CN=C32)CC1O	4157.7	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #6	C[Si](C)(C)N(C1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO)O1)[Si](C)(C)C	2633.3	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #6	C[Si](C)(C)N(C1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO)O1)[Si](C)(C)C	2874.5	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #6	C[Si](C)(C)N(C1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO)O1)[Si](C)(C)C	4344.1	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C)C(=O)N2C1CC(O)C(CO)O1	2619.9	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C)C(=O)N2C1CC(O)C(CO)O1	2775.9	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C)C(=O)N2C1CC(O)C(CO)O1	4380.1	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O1	2591.1	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O1	2692.9	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O1	3946.8	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C)C3=C(N)N=CN=C32)CC1O[Si](C)(C)C	2568.8	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C)C3=C(N)N=CN=C32)CC1O[Si](C)(C)C	2643.5	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C)C3=C(N)N=CN=C32)CC1O[Si](C)(C)C	3817.2	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #3	C[Si](C)(C)OC1CC(N2C(=O)[NH]C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)OC1CO	2620.0	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #3	C[Si](C)(C)OC1CC(N2C(=O)[NH]C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)OC1CO	2845.4	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #3	C[Si](C)(C)OC1CC(N2C(=O)[NH]C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)OC1CO	3743.6	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C)C(=O)N2C1CC(O[Si](C)(C)C)C(CO)O1	2613.8	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C)C(=O)N2C1CC(O[Si](C)(C)C)C(CO)O1	2729.8	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C)C(=O)N2C1CC(O[Si](C)(C)C)C(CO)O1	3860.2	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O	2604.8	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O	2882.0	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O	3795.6	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C)C(=O)N2C1CC(O)C(CO[Si](C)(C)C)O1	2585.9	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C)C(=O)N2C1CC(O)C(CO[Si](C)(C)C)O1	2780.1	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C)C(=O)N2C1CC(O)C(CO[Si](C)(C)C)O1	3915.5	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #7	C[Si](C)(C)N(C1=NC=NC2=C1N([Si](C)(C)C)C(=O)N2C1CC(O)C(CO)O1)[Si](C)(C)C	2661.0	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #7	C[Si](C)(C)N(C1=NC=NC2=C1N([Si](C)(C)C)C(=O)N2C1CC(O)C(CO)O1)[Si](C)(C)C	2880.3	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TMS,isomer #7	C[Si](C)(C)N(C1=NC=NC2=C1N([Si](C)(C)C)C(=O)N2C1CC(O)C(CO)O1)[Si](C)(C)C	3819.5	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O[Si](C)(C)C	2625.3	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O[Si](C)(C)C	2791.8	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O[Si](C)(C)C	3359.8	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C)C(=O)N2C1CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O1	2633.4	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C)C(=O)N2C1CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O1	2656.4	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C)C(=O)N2C1CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O1	3469.9	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,4TMS,isomer #3	C[Si](C)(C)OC1CC(N2C(=O)N([Si](C)(C)C)C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)OC1CO	2692.9	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,4TMS,isomer #3	C[Si](C)(C)OC1CC(N2C(=O)N([Si](C)(C)C)C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)OC1CO	2817.8	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,4TMS,isomer #3	C[Si](C)(C)OC1CC(N2C(=O)N([Si](C)(C)C)C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)OC1CO	3363.9	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,4TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C)C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O	2671.7	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,4TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C)C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O	2861.4	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,4TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C)C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O	3418.7	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C)C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O[Si](C)(C)C	2723.6	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C)C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O[Si](C)(C)C	2733.7	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C)C3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O[Si](C)(C)C	3067.8	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C(=O)[NH]C3=C(N)N=CN=C32)OC1CO	2858.7	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C(=O)[NH]C3=C(N)N=CN=C32)OC1CO	2850.5	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C(=O)[NH]C3=C(N)N=CN=C32)OC1CO	4707.8	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N)N=CN=C32)CC1O	2847.7	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N)N=CN=C32)CC1O	2901.7	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N)N=CN=C32)CC1O	4735.4	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO)O1	2845.6	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO)O1	3012.5	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO)O1	4805.0	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)N(C2CC(O)C(CO)O2)C2=NC=NC(N)=C21	2777.2	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)N(C2CC(O)C(CO)O2)C2=NC=NC(N)=C21	2891.8	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)N(C2CC(O)C(CO)O2)C2=NC=NC(N)=C21	4541.5	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C	3006.7	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C	3101.7	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C	4247.9	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O[Si](C)(C)C(C)(C)C)C(CO)O1	2997.2	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O[Si](C)(C)C(C)(C)C)C(CO)O1	3194.4	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O[Si](C)(C)C(C)(C)C)C(CO)O1	4296.0	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N)N=CN=C32)OC1CO	2982.4	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N)N=CN=C32)OC1CO	3088.6	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N)N=CN=C32)OC1CO	4063.0	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO[Si](C)(C)C(C)(C)C)O1	2998.4	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO[Si](C)(C)C(C)(C)C)O1	3224.7	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO[Si](C)(C)C(C)(C)C)O1	4343.1	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N)N=CN=C32)CC1O	2955.5	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N)N=CN=C32)CC1O	3146.0	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N)N=CN=C32)CC1O	4101.9	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO)O1)[Si](C)(C)C(C)(C)C	3014.2	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO)O1)[Si](C)(C)C(C)(C)C	3300.7	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1[NH]C(=O)N2C1CC(O)C(CO)O1)[Si](C)(C)C(C)(C)C	4149.5	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2C1CC(O)C(CO)O1	3004.2	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2C1CC(O)C(CO)O1	3200.9	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2C1CC(O)C(CO)O1	4175.9	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O1	3135.5	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O1	3364.5	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1[NH]C(=O)N2C1CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O1	3980.1	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C	3137.8	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C	3291.2	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C	3856.7	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(N2C(=O)[NH]C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)OC1CO	3168.2	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(N2C(=O)[NH]C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)OC1CO	3469.0	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(N2C(=O)[NH]C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)OC1CO	3757.7	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2C1CC(O[Si](C)(C)C(C)(C)C)C(CO)O1	3176.1	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2C1CC(O[Si](C)(C)C(C)(C)C)C(CO)O1	3351.3	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2C1CC(O[Si](C)(C)C(C)(C)C)C(CO)O1	3831.3	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O	3151.5	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O	3513.5	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O	3811.8	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2C1CC(O)C(CO[Si](C)(C)C(C)(C)C)O1	3171.9	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2C1CC(O)C(CO[Si](C)(C)C(C)(C)C)O1	3403.8	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2C1CC(O)C(CO[Si](C)(C)C(C)(C)C)O1	3886.9	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2C1CC(O)C(CO)O1)[Si](C)(C)C(C)(C)C	3244.1	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2C1CC(O)C(CO)O1)[Si](C)(C)C(C)(C)C	3465.0	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2C1CC(O)C(CO)O1)[Si](C)(C)C(C)(C)C	3775.9	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C	3312.1	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C	3621.5	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)[NH]C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C	3597.3	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2C1CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O1	3337.0	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2C1CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O1	3471.5	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2C1CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O1	3674.4	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)OC1CO	3410.6	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)OC1CO	3600.7	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)OC1CO	3548.3	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O	3392.4	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O	3660.9	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O	3600.3	Standard polar	33892256
8-Oxo-2'-deoxyadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C	3537.5	Semi standard non polar	33892256
8-Oxo-2'-deoxyadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C	3714.6	Standard non polar	33892256
8-Oxo-2'-deoxyadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(=O)N([Si](C)(C)C(C)(C)C)C3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C	3437.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Oxo-2'-deoxyadenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9360000000-652514547a55978ec884	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Oxo-2'-deoxyadenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Oxo-2'-deoxyadenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Oxo-2'-deoxyadenosine 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 - 8-Oxo-2'-deoxyadenosine 10V, Positive-QTOF	splash10-0gb9-0690000000-f5575d9c8e15f342deb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Oxo-2'-deoxyadenosine 20V, Positive-QTOF	splash10-0udi-0900000000-9bc7ab66cabd051546ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Oxo-2'-deoxyadenosine 40V, Positive-QTOF	splash10-0pc0-2900000000-61764aa15ed1e4ce7b15	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Oxo-2'-deoxyadenosine 10V, Negative-QTOF	splash10-014i-0190000000-5ef682d342e51000ec4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Oxo-2'-deoxyadenosine 20V, Negative-QTOF	splash10-0ue9-0900000000-5a1a24a268bc46ccaa64	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Oxo-2'-deoxyadenosine 40V, Negative-QTOF	splash10-0a4l-4900000000-51f586cfe1e7865cb96e	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	¹³C NMR Spectrum (1D, 200 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, 300 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	¹H NMR Spectrum (1D, 400 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, 500 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, 600 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	¹³C NMR Spectrum (1D, 700 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, 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

11408466

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14135814

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 8-Oxo-2'-deoxyadenosine (HMDB0247147)

MOL for HMDB0247147 (8-Oxo-2'-deoxyadenosine)

3D MOL for HMDB0247147 (8-Oxo-2'-deoxyadenosine)

3D SDF for HMDB0247147 (8-Oxo-2'-deoxyadenosine)

3D-SDF for HMDB0247147 (8-Oxo-2'-deoxyadenosine)

PDB for HMDB0247147 (8-Oxo-2'-deoxyadenosine)

3D PDB for HMDB0247147 (8-Oxo-2'-deoxyadenosine)

SMILES for HMDB0247147 (8-Oxo-2'-deoxyadenosine)

INCHI for HMDB0247147 (8-Oxo-2'-deoxyadenosine)

Structure for HMDB0247147 (8-Oxo-2'-deoxyadenosine)

3D Structure for HMDB0247147 (8-Oxo-2'-deoxyadenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra