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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:27:35 UTC

Update Date

2021-09-26 22:57:10 UTC

HMDB ID

HMDB0247454

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Nitroguanosine

Description

8-Nitroguanosine belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review a significant number of articles have been published on 8-Nitroguanosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-nitroguanosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Nitroguanosine 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

HMDB0247454
     RDKit          3D
8-Nitroguanosine
 35 37  0  0  0  0  0  0  0  0999 V2000
    2.9402   -3.0363   -0.9007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -1.6400   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -1.0202   -0.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    0.2893   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.9691    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    2.2017    0.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    2.3228    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844    3.5244    0.7661 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.2307    4.5213    1.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264    3.7736    0.8247 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6222    1.1534    0.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    0.6093    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -0.1522    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -0.6213    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331   -2.1042    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.7663    1.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    0.1376   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450    0.5518   -0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    1.3885   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    2.0935   -1.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995    0.3343   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    1.0135    0.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679   -0.9610   -0.3628 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -3.3574   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -3.7513   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -0.2015   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -0.4337    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -2.5047    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185   -2.3198   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -3.5914    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -0.3773   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    0.7664   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    1.8919    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    2.7582   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749   -1.4622   -0.4856 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
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23  2  1  0
 11  4  1  0
 19 12  1  0
  1 24  1  0
  1 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 23 35  1  0
M  CHG  2   8   1  10  -1
M  END

  Mrv1652309112102272D          

 23 25  0  0  0  0            999 V2000
   -0.1435   -4.2695    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 C   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
    0.0865   -2.8174    0.0000 O   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
    1.3556    0.9521    0.0000 O   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
    2.7845   -1.5229    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 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -4.4410    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
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  1  0  0  0  0
  3 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  CHG  2  18   1  20  -1
M  END
> <DATABASE_ID>
HMDB0247454

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(N=C(N2C2OC(CO)C(O)C2O)[N+]([O-])=O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N6O7/c11-9-13-6-3(7(20)14-9)12-10(16(21)22)15(6)8-5(19)4(18)2(1-17)23-8/h2,4-5,8,17-19H,1H2,(H3,11,13,14,20)

> <INCHI_KEY>
KGUOMRFOXYDMAH-UHFFFAOYSA-N

> <FORMULA>
C10H12N6O7

> <MOLECULAR_WEIGHT>
328.241

> <EXACT_MASS>
328.07674675

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.67895513607045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-nitro-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-2.0819840016666666

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.450489669258442

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.001225745287691

> <JCHEM_PKA_STRONGEST_BASIC>
-2.692789612062524

> <JCHEM_POLAR_SURFACE_AREA>
198.35999999999999

> <JCHEM_REFRACTIVITY>
70.41489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-nitro-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247454
     RDKit          3D
8-Nitroguanosine
 35 37  0  0  0  0  0  0  0  0999 V2000
    2.9402   -3.0363   -0.9007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -1.6400   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -1.0202   -0.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    0.2893   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.9691    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    2.2017    0.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    2.3228    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844    3.5244    0.7661 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.2307    4.5213    1.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264    3.7736    0.8247 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6222    1.1534    0.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    0.6093    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -0.1522    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -0.6213    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331   -2.1042    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.7663    1.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    0.1376   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450    0.5518   -0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    1.3885   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    2.0935   -1.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995    0.3343   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    1.0135    0.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679   -0.9610   -0.3628 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -3.3574   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -3.7513   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -0.2015   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -0.4337    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -2.5047    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185   -2.3198   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -3.5914    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -0.3773   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    0.7664   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    1.8919    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    2.7582   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749   -1.4622   -0.4856 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
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23  2  1  0
 11  4  1  0
 19 12  1  0
  1 24  1  0
  1 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 23 35  1  0
M  CHG  2   8   1  10  -1
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      -0.268  -7.970   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  C   UNK     0      -2.208  -4.489   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.161  -5.259   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       5.198  -2.843   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -2.713  -1.303   0.000  0.00  0.00           N+1
HETATM   19  O   UNK     0      -3.483  -2.637   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.483   0.031   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0      -3.454  -3.584   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.454  -6.934   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.238  -8.290   0.000  0.00  0.00           O+0
CONECT    1    2   23                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   17                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    8                                                       
CONECT   15   13                                                            
CONECT   16    9   17                                                       
CONECT   17   16    7   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    4                                                            
CONECT   22    3                                                            
CONECT   23    1                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0247454
HETATM    1  N1  UNL     1       2.940  -3.036  -0.901  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.934  -1.640  -0.543  1.00  0.00           C  
HETATM    3  N2  UNL     1       1.768  -1.020  -0.392  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.693   0.289  -0.057  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.859   0.969   0.124  1.00  0.00           C  
HETATM    6  N3  UNL     1       2.524   2.202   0.438  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.146   2.323   0.460  1.00  0.00           C  
HETATM    8  N4  UNL     1       0.484   3.524   0.766  1.00  0.00           N1+
HETATM    9  O1  UNL     1       1.231   4.521   1.025  1.00  0.00           O  
HETATM   10  O2  UNL     1      -0.826   3.774   0.825  1.00  0.00           O1-
HETATM   11  N5  UNL     1       0.622   1.153   0.157  1.00  0.00           N  
HETATM   12  C5  UNL     1      -0.668   0.609   0.005  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.066  -0.152   1.116  1.00  0.00           O  
HETATM   14  C6  UNL     1      -2.344  -0.621   0.796  1.00  0.00           C  
HETATM   15  C7  UNL     1      -2.233  -2.104   0.524  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.751  -2.766   1.651  1.00  0.00           O  
HETATM   17  C8  UNL     1      -2.845   0.138  -0.405  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.145   0.552  -0.333  1.00  0.00           O  
HETATM   19  C9  UNL     1      -1.867   1.388  -0.270  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.936   2.093  -1.442  1.00  0.00           O  
HETATM   21  C10 UNL     1       4.100   0.334  -0.031  1.00  0.00           C  
HETATM   22  O7  UNL     1       5.128   1.013   0.149  1.00  0.00           O  
HETATM   23  N6  UNL     1       4.068  -0.961  -0.363  1.00  0.00           N  
HETATM   24  H1  UNL     1       2.538  -3.357  -1.808  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.346  -3.751  -0.260  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.658  -0.201  -0.836  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.989  -0.434   1.651  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.210  -2.505   0.236  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.519  -2.320  -0.296  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.252  -3.591   1.862  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.561  -0.377  -1.322  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.453   0.766  -1.247  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.374   1.892   0.582  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.659   2.758  -1.376  1.00  0.00           H  
HETATM   35  H12 UNL     1       4.975  -1.462  -0.486  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3    3   23
CONECT    3    4
CONECT    4    5    5   11
CONECT    5    6   21
CONECT    6    7    7
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   11   12
CONECT   12   13   19   26
CONECT   13   14
CONECT   14   15   17   27
CONECT   15   16   28   29
CONECT   16   30
CONECT   17   18   19   31
CONECT   18   32
CONECT   19   20   33
CONECT   20   34
CONECT   21   22   22   23
CONECT   23   35
END

HMDB0247454
     RDKit          3D
8-Nitroguanosine
 35 37  0  0  0  0  0  0  0  0999 V2000
    2.9402   -3.0363   -0.9007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -1.6400   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -1.0202   -0.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    0.2893   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.9691    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    2.2017    0.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    2.3228    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844    3.5244    0.7661 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.2307    4.5213    1.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264    3.7736    0.8247 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6222    1.1534    0.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    0.6093    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -0.1522    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -0.6213    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331   -2.1042    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.7663    1.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    0.1376   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450    0.5518   -0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    1.3885   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    2.0935   -1.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995    0.3343   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    1.0135    0.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679   -0.9610   -0.3628 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -3.3574   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -3.7513   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -0.2015   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -0.4337    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -2.5047    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185   -2.3198   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -3.5914    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -0.3773   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    0.7664   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    1.8919    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    2.7582   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749   -1.4622   -0.4856 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
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23  2  1  0
 11  4  1  0
 19 12  1  0
  1 24  1  0
  1 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 23 35  1  0
M  CHG  2   8   1  10  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂N₆O₇

Average Molecular Weight

328.241

Monoisotopic Molecular Weight

328.07674675

IUPAC Name

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-nitro-6,9-dihydro-1H-purin-6-one

Traditional Name

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-nitro-1H-purin-6-one

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(N=C(N2C2OC(CO)C(O)C2O)[N+]([O-])=O)C(=O)N1

InChI Identifier

InChI=1S/C10H12N6O7/c11-9-13-6-3(7(20)14-9)12-10(16(21)22)15(6)8-5(19)4(18)2(1-17)23-8/h2,4-5,8,17-19H,1H2,(H3,11,13,14,20)

InChI Key

KGUOMRFOXYDMAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-oxopurine
Hypoxanthine
Pentose monosaccharide
Purinone
Imidazopyrimidine
Purine
Nitroaromatic compound
Aminopyrimidine
Pyrimidone
Monosaccharide
N-substituted imidazole
Pyrimidine
Azole
Vinylogous amide
Imidazole
Oxolane
Heteroaromatic compound
Secondary alcohol
Organic nitro compound
C-nitro compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Organic oxoazanium
Organic zwitterion
Organonitrogen compound
Organic salt
Organic nitrogen compound
Amine
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Primary alcohol
Primary amine
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 (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	-1.7	ALOGPS
logP	-2.1	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	10	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	198.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	70.41 m³·mol⁻¹	ChemAxon
Polarizability	28.68 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]+	168.554	30932474
DeepCCS	[M-H]-	164.732	30932474
DeepCCS	[M-2H]-	201.076	30932474
DeepCCS	[M+Na]+	177.369	30932474
AllCCS	[M+H]+	171.2	32859911
AllCCS	[M+H-H2O]+	168.0	32859911
AllCCS	[M+NH4]+	174.1	32859911
AllCCS	[M+Na]+	174.9	32859911
AllCCS	[M-H]-	167.1	32859911
AllCCS	[M+Na-2H]-	166.4	32859911
AllCCS	[M+HCOO]-	165.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Nitroguanosine	NC1=NC2=C(N=C(N2C2OC(CO)C(O)C2O)[N+]([O-])=O)C(=O)N1	3704.5	Standard polar	33892256
8-Nitroguanosine	NC1=NC2=C(N=C(N2C2OC(CO)C(O)C2O)[N+]([O-])=O)C(=O)N1	1644.4	Standard non polar	33892256
8-Nitroguanosine	NC1=NC2=C(N=C(N2C2OC(CO)C(O)C2O)[N+]([O-])=O)C(=O)N1	3373.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Nitroguanosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)[NH]1	2930.8	Semi standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)[NH]1	2982.4	Standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)[NH]1	4053.5	Standard polar	33892256
8-Nitroguanosine,4TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C1O	3078.1	Semi standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C1O	3198.4	Standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C1O	4102.9	Standard polar	33892256
8-Nitroguanosine,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(CO)OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	3060.4	Semi standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(CO)OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	3192.0	Standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(CO)OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	4137.4	Standard polar	33892256
8-Nitroguanosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2947.4	Semi standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3005.8	Standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4287.9	Standard polar	33892256
8-Nitroguanosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)C(O[Si](C)(C)C)C1O	2953.0	Semi standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)C(O[Si](C)(C)C)C1O	3139.7	Standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)C(O[Si](C)(C)C)C1O	4068.7	Standard polar	33892256
8-Nitroguanosine,4TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3010.8	Semi standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3085.8	Standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4168.1	Standard polar	33892256
8-Nitroguanosine,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)C(O)C1O[Si](C)(C)C	2961.7	Semi standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)C(O)C1O[Si](C)(C)C	3141.9	Standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)C(O)C1O[Si](C)(C)C	4042.5	Standard polar	33892256
8-Nitroguanosine,4TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)N1[Si](C)(C)C	3020.0	Semi standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)N1[Si](C)(C)C	3085.0	Standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)N1[Si](C)(C)C	4141.3	Standard polar	33892256
8-Nitroguanosine,4TMS,isomer #7	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C(O)C1O	3052.8	Semi standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #7	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C(O)C1O	3240.7	Standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #7	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C(O)C1O	4190.4	Standard polar	33892256
8-Nitroguanosine,4TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)C1O[Si](C)(C)C	2972.3	Semi standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)C1O[Si](C)(C)C	3096.8	Standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)C1O[Si](C)(C)C	3975.2	Standard polar	33892256
8-Nitroguanosine,4TMS,isomer #9	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3022.7	Semi standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #9	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3055.4	Standard non polar	33892256
8-Nitroguanosine,4TMS,isomer #9	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4074.0	Standard polar	33892256
8-Nitroguanosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2974.1	Semi standard non polar	33892256
8-Nitroguanosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3121.9	Standard non polar	33892256
8-Nitroguanosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3636.0	Standard polar	33892256
8-Nitroguanosine,5TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3018.8	Semi standard non polar	33892256
8-Nitroguanosine,5TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3086.8	Standard non polar	33892256
8-Nitroguanosine,5TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3764.0	Standard polar	33892256
8-Nitroguanosine,5TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O	3053.3	Semi standard non polar	33892256
8-Nitroguanosine,5TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O	3227.5	Standard non polar	33892256
8-Nitroguanosine,5TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O	3817.2	Standard polar	33892256
8-Nitroguanosine,5TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C(O)C1O[Si](C)(C)C	3059.2	Semi standard non polar	33892256
8-Nitroguanosine,5TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C(O)C1O[Si](C)(C)C	3228.8	Standard non polar	33892256
8-Nitroguanosine,5TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C(O)C1O[Si](C)(C)C	3791.9	Standard polar	33892256
8-Nitroguanosine,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C1O[Si](C)(C)C	3067.0	Semi standard non polar	33892256
8-Nitroguanosine,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C1O[Si](C)(C)C	3201.5	Standard non polar	33892256
8-Nitroguanosine,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C1O[Si](C)(C)C	3730.5	Standard polar	33892256
8-Nitroguanosine,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3075.4	Semi standard non polar	33892256
8-Nitroguanosine,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3225.1	Standard non polar	33892256
8-Nitroguanosine,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3465.1	Standard polar	33892256
8-Nitroguanosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	3694.8	Semi standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	3773.2	Standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	4192.7	Standard polar	33892256
8-Nitroguanosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)C1O	3800.3	Semi standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)C1O	3943.3	Standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)C1O	4158.7	Standard polar	33892256
8-Nitroguanosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	3795.8	Semi standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	3939.8	Standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	4183.8	Standard polar	33892256
8-Nitroguanosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3763.0	Semi standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3777.6	Standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4382.3	Standard polar	33892256
8-Nitroguanosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)C(O[Si](C)(C)C(C)(C)C)C1O	3686.7	Semi standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)C(O[Si](C)(C)C(C)(C)C)C1O	3904.4	Standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)C(O[Si](C)(C)C(C)(C)C)C1O	4136.8	Standard polar	33892256
8-Nitroguanosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3777.8	Semi standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3888.7	Standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4221.3	Standard polar	33892256
8-Nitroguanosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)C(O)C1O[Si](C)(C)C(C)(C)C	3694.6	Semi standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)C(O)C1O[Si](C)(C)C(C)(C)C	3900.4	Standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)C(O)C1O[Si](C)(C)C(C)(C)C	4116.3	Standard polar	33892256
8-Nitroguanosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)N1[Si](C)(C)C(C)(C)C	3782.3	Semi standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)N1[Si](C)(C)C(C)(C)C	3884.6	Standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)N1[Si](C)(C)C(C)(C)C	4202.8	Standard polar	33892256
8-Nitroguanosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)C(O)C1O	3791.0	Semi standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)C(O)C1O	3999.5	Standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)C(O)C1O	4224.3	Standard polar	33892256
8-Nitroguanosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)C1O[Si](C)(C)C(C)(C)C	3680.3	Semi standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)C1O[Si](C)(C)C(C)(C)C	3840.5	Standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)C1O[Si](C)(C)C(C)(C)C	4066.1	Standard polar	33892256
8-Nitroguanosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3766.0	Semi standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3830.5	Standard non polar	33892256
8-Nitroguanosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4156.8	Standard polar	33892256
8-Nitroguanosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3825.7	Semi standard non polar	33892256
8-Nitroguanosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4016.1	Standard non polar	33892256
8-Nitroguanosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3911.8	Standard polar	33892256
8-Nitroguanosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3926.8	Semi standard non polar	33892256
8-Nitroguanosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4005.6	Standard non polar	33892256
8-Nitroguanosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4006.0	Standard polar	33892256
8-Nitroguanosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)C(O[Si](C)(C)C(C)(C)C)C1O	3930.1	Semi standard non polar	33892256
8-Nitroguanosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)C(O[Si](C)(C)C(C)(C)C)C1O	4123.1	Standard non polar	33892256
8-Nitroguanosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)C(O[Si](C)(C)C(C)(C)C)C1O	4000.7	Standard polar	33892256
8-Nitroguanosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)C(O)C1O[Si](C)(C)C(C)(C)C	3929.5	Semi standard non polar	33892256
8-Nitroguanosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)C(O)C1O[Si](C)(C)C(C)(C)C	4116.7	Standard non polar	33892256
8-Nitroguanosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)C(O)C1O[Si](C)(C)C(C)(C)C	3983.4	Standard polar	33892256
8-Nitroguanosine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)C1O[Si](C)(C)C(C)(C)C	3922.7	Semi standard non polar	33892256
8-Nitroguanosine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)C1O[Si](C)(C)C(C)(C)C	4065.6	Standard non polar	33892256
8-Nitroguanosine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C([N+](=O)[O-])=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)C1O[Si](C)(C)C(C)(C)C	3943.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c03-9252000000-669d88375afea286c274	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitroguanosine GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
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, 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	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	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	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	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	¹H NMR Spectrum (1D, 800 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	¹³C NMR Spectrum (1D, 900 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

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

28574393

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92021966

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-Nitroguanosine (HMDB0247454)

MOL for HMDB0247454 (8-Nitroguanosine)

3D MOL for HMDB0247454 (8-Nitroguanosine)

3D SDF for HMDB0247454 (8-Nitroguanosine)

3D-SDF for HMDB0247454 (8-Nitroguanosine)

PDB for HMDB0247454 (8-Nitroguanosine)

3D PDB for HMDB0247454 (8-Nitroguanosine)

SMILES for HMDB0247454 (8-Nitroguanosine)

INCHI for HMDB0247454 (8-Nitroguanosine)

Structure for HMDB0247454 (8-Nitroguanosine)

3D Structure for HMDB0247454 (8-Nitroguanosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra