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Showing metabocard for 8-Nitroguanine (HMDB0247453)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:27:32 UTC
Update Date2021-09-26 22:57:10 UTC
HMDB IDHMDB0247453
Secondary Accession NumbersNone
Metabolite Identification
Common Name8-Nitroguanine
Description8-Nitroguanine belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review a significant number of articles have been published on 8-Nitroguanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-nitroguanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Nitroguanine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247453 (8-Nitroguanine)


  Mrv1652309112102272D          

 14 15  0  0  0  0            999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    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
   -0.1435   -1.3654    0.0000 N   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  2  12   1  14  -1
M  END
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3D MOL for HMDB0247453 (8-Nitroguanine)

HMDB0247453
     RDKit          3D
8-Nitroguanine
 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.5067    0.8789   -0.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654    0.4247   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    1.1782    0.3274 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    0.7584    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.2637    0.6881 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    0.3952    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    0.5475    0.7117 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.1600    1.6053    1.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843   -0.4727    0.4116 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.7324   -0.6968   -0.0560 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -0.5048   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.2602   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -2.4226   -1.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377   -0.8242   -0.5923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    1.2638    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    0.8449   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -1.5836   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385   -1.3958   -0.9304 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  2  1  0
 11  4  2  0
  1 15  1  0
  1 16  1  0
 10 17  1  0
 14 18  1  0
M  CHG  2   7   1   9  -1
M  END
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3D SDF for HMDB0247453 (8-Nitroguanine)


  Mrv1652309112102272D          

 14 15  0  0  0  0            999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    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
   -0.1435   -1.3654    0.0000 N   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  2  12   1  14  -1
M  END
> <DATABASE_ID>
HMDB0247453

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(NC(=N2)[N+]([O-])=O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N6O3/c6-4-8-2-1(3(12)10-4)7-5(9-2)11(13)14/h(H4,6,7,8,9,10,12)

> <INCHI_KEY>
IYHJRKNFFYAOGE-UHFFFAOYSA-N

> <FORMULA>
C5H4N6O3

> <MOLECULAR_WEIGHT>
196.126

> <EXACT_MASS>
196.034488013

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.105228845437566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-8-nitro-6,7-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-0.48271554066666666

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.333586899723956

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.185863519378379

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7488145702383884

> <JCHEM_POLAR_SURFACE_AREA>
139.3

> <JCHEM_REFRACTIVITY>
45.1283

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-8-nitro-1,7-dihydropurin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247453 (8-Nitroguanine)

HMDB0247453
     RDKit          3D
8-Nitroguanine
 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.5067    0.8789   -0.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654    0.4247   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    1.1782    0.3274 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    0.7584    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.2637    0.6881 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    0.3952    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    0.5475    0.7117 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.1600    1.6053    1.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843   -0.4727    0.4116 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.7324   -0.6968   -0.0560 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -0.5048   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.2602   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -2.4226   -1.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377   -0.8242   -0.5923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    1.2638    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    0.8449   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -1.5836   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385   -1.3958   -0.9304 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  2  1  0
 11  4  2  0
  1 15  1  0
  1 16  1  0
 10 17  1  0
 14 18  1  0
M  CHG  2   7   1   9  -1
M  END
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PDB for HMDB0247453 (8-Nitroguanine)

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       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       5.198   0.237   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -2.713  -1.303   0.000  0.00  0.00           N+1
HETATM   13  O   UNK     0      -3.483  -2.637   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.483   0.031   0.000  0.00  0.00           O-1
CONECT    1    2    6   11                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    1                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0247453 (8-Nitroguanine)

COMPND    HMDB0247453
HETATM    1  N1  UNL     1      -3.507   0.879  -0.107  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.165   0.425  -0.115  1.00  0.00           C  
HETATM    3  N2  UNL     1      -1.136   1.178   0.327  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.140   0.758   0.325  1.00  0.00           C  
HETATM    5  N3  UNL     1       1.333   1.264   0.688  1.00  0.00           N  
HETATM    6  C3  UNL     1       2.323   0.395   0.466  1.00  0.00           C  
HETATM    7  N4  UNL     1       3.717   0.548   0.712  1.00  0.00           N1+
HETATM    8  O1  UNL     1       4.160   1.605   1.200  1.00  0.00           O  
HETATM    9  O2  UNL     1       4.584  -0.473   0.412  1.00  0.00           O1-
HETATM   10  N5  UNL     1       1.732  -0.697  -0.056  1.00  0.00           N  
HETATM   11  C4  UNL     1       0.399  -0.505  -0.154  1.00  0.00           C  
HETATM   12  C5  UNL     1      -0.665  -1.260  -0.601  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.422  -2.423  -1.042  1.00  0.00           O  
HETATM   14  N6  UNL     1      -1.938  -0.824  -0.592  1.00  0.00           N  
HETATM   15  H1  UNL     1      -3.902   1.264   0.768  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.121   0.845  -0.946  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.205  -1.584  -0.354  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.739  -1.396  -0.930  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    3   14
CONECT    3    4
CONECT    4    5   11   11
CONECT    5    6    6
CONECT    6    7   10
CONECT    7    8    8    9
CONECT   10   11   17
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   18
END
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SMILES for HMDB0247453 (8-Nitroguanine)

NC1=NC2=C(NC(=N2)[N+]([O-])=O)C(=O)N1
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INCHI for HMDB0247453 (8-Nitroguanine)

InChI=1S/C5H4N6O3/c6-4-8-2-1(3(12)10-4)7-5(9-2)11(13)14/h(H4,6,7,8,9,10,12)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H4N6O3
Average Molecular Weight196.126
Monoisotopic Molecular Weight196.034488013
IUPAC Name2-amino-8-nitro-6,7-dihydro-1H-purin-6-one
Traditional Name2-amino-8-nitro-1,7-dihydropurin-6-one
CAS Registry NumberNot Available
SMILES
NC1=NC2=C(NC(=N2)[N+]([O-])=O)C(=O)N1
InChI Identifier
InChI=1S/C5H4N6O3/c6-4-8-2-1(3(12)10-4)7-5(9-2)11(13)14/h(H4,6,7,8,9,10,12)
InChI KeyIYHJRKNFFYAOGE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentHypoxanthines
Alternative Parents
Substituents
  • 6-oxopurine
  • Hypoxanthine
  • Nitroaromatic compound
  • Aminopyrimidine
  • Pyrimidone
  • Pyrimidine
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Vinylogous amide
  • Organic nitro compound
  • C-nitro compound
  • Azacycle
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic salt
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organic oxygen compound
  • Organic zwitterion
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.72ALOGPS
logP-0.48ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.19ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.13 m³·mol⁻¹ChemAxon
Polarizability16.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.38530932474
DeepCCS[M-H]-141.02230932474
DeepCCS[M-2H]-174.51130932474
DeepCCS[M+Na]+149.47330932474
AllCCS[M+H]+141.532859911
AllCCS[M+H-H2O]+137.332859911
AllCCS[M+NH4]+145.432859911
AllCCS[M+Na]+146.532859911
AllCCS[M-H]-136.332859911
AllCCS[M+Na-2H]-136.432859911
AllCCS[M+HCOO]-136.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8-NitroguanineNC1=NC2=C(NC(=N2)[N+]([O-])=O)C(=O)N13098.8Standard polar33892256
8-NitroguanineNC1=NC2=C(NC(=N2)[N+]([O-])=O)C(=O)N12318.0Standard non polar33892256
8-NitroguanineNC1=NC2=C(NC(=N2)[N+]([O-])=O)C(=O)N12609.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
8-Nitroguanine,1TMS,isomer #1C[Si](C)(C)NC1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)[NH]12255.5Semi standard non polar33892256
8-Nitroguanine,1TMS,isomer #1C[Si](C)(C)NC1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)[NH]12254.6Standard non polar33892256
8-Nitroguanine,1TMS,isomer #1C[Si](C)(C)NC1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)[NH]13702.1Standard polar33892256
8-Nitroguanine,1TMS,isomer #2C[Si](C)(C)N1C([N+](=O)[O-])=NC2=C1C(=O)[NH]C(N)=N22170.7Semi standard non polar33892256
8-Nitroguanine,1TMS,isomer #2C[Si](C)(C)N1C([N+](=O)[O-])=NC2=C1C(=O)[NH]C(N)=N22265.1Standard non polar33892256
8-Nitroguanine,1TMS,isomer #2C[Si](C)(C)N1C([N+](=O)[O-])=NC2=C1C(=O)[NH]C(N)=N23520.1Standard polar33892256
8-Nitroguanine,1TMS,isomer #3C[Si](C)(C)N1C(N)=NC2=C([NH]C([N+](=O)[O-])=N2)C1=O2207.5Semi standard non polar33892256
8-Nitroguanine,1TMS,isomer #3C[Si](C)(C)N1C(N)=NC2=C([NH]C([N+](=O)[O-])=N2)C1=O2220.7Standard non polar33892256
8-Nitroguanine,1TMS,isomer #3C[Si](C)(C)N1C(N)=NC2=C([NH]C([N+](=O)[O-])=N2)C1=O3608.0Standard polar33892256
8-Nitroguanine,2TMS,isomer #1C[Si](C)(C)N(C1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)[NH]1)[Si](C)(C)C2139.8Semi standard non polar33892256
8-Nitroguanine,2TMS,isomer #1C[Si](C)(C)N(C1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)[NH]1)[Si](C)(C)C2300.6Standard non polar33892256
8-Nitroguanine,2TMS,isomer #1C[Si](C)(C)N(C1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)[NH]1)[Si](C)(C)C3261.0Standard polar33892256
8-Nitroguanine,2TMS,isomer #2C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C([N+](=O)[O-])=N22125.8Semi standard non polar33892256
8-Nitroguanine,2TMS,isomer #2C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C([N+](=O)[O-])=N22264.5Standard non polar33892256
8-Nitroguanine,2TMS,isomer #2C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C([N+](=O)[O-])=N23323.9Standard polar33892256
8-Nitroguanine,2TMS,isomer #3C[Si](C)(C)NC1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)N1[Si](C)(C)C2178.4Semi standard non polar33892256
8-Nitroguanine,2TMS,isomer #3C[Si](C)(C)NC1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)N1[Si](C)(C)C2320.6Standard non polar33892256
8-Nitroguanine,2TMS,isomer #3C[Si](C)(C)NC1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)N1[Si](C)(C)C3260.8Standard polar33892256
8-Nitroguanine,2TMS,isomer #4C[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C)C([N+](=O)[O-])=N22180.6Semi standard non polar33892256
8-Nitroguanine,2TMS,isomer #4C[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C)C([N+](=O)[O-])=N22285.0Standard non polar33892256
8-Nitroguanine,2TMS,isomer #4C[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C)C([N+](=O)[O-])=N23310.5Standard polar33892256
8-Nitroguanine,3TMS,isomer #1C[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C([N+](=O)[O-])=N2)[Si](C)(C)C2153.2Semi standard non polar33892256
8-Nitroguanine,3TMS,isomer #1C[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C([N+](=O)[O-])=N2)[Si](C)(C)C2286.8Standard non polar33892256
8-Nitroguanine,3TMS,isomer #1C[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C([N+](=O)[O-])=N2)[Si](C)(C)C2831.8Standard polar33892256
8-Nitroguanine,3TMS,isomer #2C[Si](C)(C)N(C1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C2188.6Semi standard non polar33892256
8-Nitroguanine,3TMS,isomer #2C[Si](C)(C)N(C1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C2377.4Standard non polar33892256
8-Nitroguanine,3TMS,isomer #2C[Si](C)(C)N(C1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C2852.4Standard polar33892256
8-Nitroguanine,3TMS,isomer #3C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C([N+](=O)[O-])=N22228.9Semi standard non polar33892256
8-Nitroguanine,3TMS,isomer #3C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C([N+](=O)[O-])=N22315.9Standard non polar33892256
8-Nitroguanine,3TMS,isomer #3C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C([N+](=O)[O-])=N22954.7Standard polar33892256
8-Nitroguanine,4TMS,isomer #1C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C([N+](=O)[O-])=N2)[Si](C)(C)C2302.0Semi standard non polar33892256
8-Nitroguanine,4TMS,isomer #1C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C([N+](=O)[O-])=N2)[Si](C)(C)C2393.8Standard non polar33892256
8-Nitroguanine,4TMS,isomer #1C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C([N+](=O)[O-])=N2)[Si](C)(C)C2613.1Standard polar33892256
8-Nitroguanine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)[NH]12492.7Semi standard non polar33892256
8-Nitroguanine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)[NH]12479.1Standard non polar33892256
8-Nitroguanine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)[NH]13648.5Standard polar33892256
8-Nitroguanine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C([N+](=O)[O-])=NC2=C1C(=O)[NH]C(N)=N22365.2Semi standard non polar33892256
8-Nitroguanine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C([N+](=O)[O-])=NC2=C1C(=O)[NH]C(N)=N22472.7Standard non polar33892256
8-Nitroguanine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C([N+](=O)[O-])=NC2=C1C(=O)[NH]C(N)=N23486.7Standard polar33892256
8-Nitroguanine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(N)=NC2=C([NH]C([N+](=O)[O-])=N2)C1=O2447.4Semi standard non polar33892256
8-Nitroguanine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(N)=NC2=C([NH]C([N+](=O)[O-])=N2)C1=O2422.3Standard non polar33892256
8-Nitroguanine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(N)=NC2=C([NH]C([N+](=O)[O-])=N2)C1=O3552.1Standard polar33892256
8-Nitroguanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C2566.4Semi standard non polar33892256
8-Nitroguanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C2706.6Standard non polar33892256
8-Nitroguanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C3163.0Standard polar33892256
8-Nitroguanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=N22559.8Semi standard non polar33892256
8-Nitroguanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=N22666.5Standard non polar33892256
8-Nitroguanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=N23249.4Standard polar33892256
8-Nitroguanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)N1[Si](C)(C)C(C)(C)C2617.7Semi standard non polar33892256
8-Nitroguanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)N1[Si](C)(C)C(C)(C)C2734.0Standard non polar33892256
8-Nitroguanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)N1[Si](C)(C)C(C)(C)C3174.6Standard polar33892256
8-Nitroguanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=N22618.3Semi standard non polar33892256
8-Nitroguanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=N22692.3Standard non polar33892256
8-Nitroguanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=N23263.0Standard polar33892256
8-Nitroguanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=N2)[Si](C)(C)C(C)(C)C2703.6Semi standard non polar33892256
8-Nitroguanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=N2)[Si](C)(C)C(C)(C)C2948.6Standard non polar33892256
8-Nitroguanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=N2)[Si](C)(C)C(C)(C)C2963.3Standard polar33892256
8-Nitroguanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2748.7Semi standard non polar33892256
8-Nitroguanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3031.2Standard non polar33892256
8-Nitroguanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=NC2=C([NH]C([N+](=O)[O-])=N2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2977.3Standard polar33892256
8-Nitroguanine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=N22817.5Semi standard non polar33892256
8-Nitroguanine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=N22979.4Standard non polar33892256
8-Nitroguanine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=N23047.2Standard polar33892256
8-Nitroguanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=N2)[Si](C)(C)C(C)(C)C3004.0Semi standard non polar33892256
8-Nitroguanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=N2)[Si](C)(C)C(C)(C)C3217.6Standard non polar33892256
8-Nitroguanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=N2)[Si](C)(C)C(C)(C)C2899.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 8-Nitroguanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ba-4900000000-02490780f30f22d2c5352021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Nitroguanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3325872
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4112249
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]