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Showing metabocard for 4-Nitroquinoline N-oxide (HMDB0246549)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:33:55 UTC
Update Date2021-10-01 18:51:08 UTC
HMDB IDHMDB0246549
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Nitroquinoline N-oxide
Description4-nitroquinoline N-oxide, also known as nitrochin, belongs to the class of organic compounds known as 4-nitroquinoline n-oxides. These are nitroquinoline derivative bearing a nitro group at ring position 4 and N-oxide group at ring position 1. Based on a literature review a significant number of articles have been published on 4-nitroquinoline N-oxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitroquinoline n-oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Nitroquinoline N-oxide 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 HMDB0246549 (4-Nitroquinoline N-oxide)


  Mrv1572004251602552D          

 14 15  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  2  0  0  0  0
M  END
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3D MOL for HMDB0246549 (4-Nitroquinoline N-oxide)

HMDB0246549
     RDKit          3D
4-Nitroquinoline N-oxide
 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.4872    1.2386    0.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    1.4517   -0.0553 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.0624    2.6914   -0.5394 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.4854    0.3223   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -0.9494   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -2.0593   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -1.9788   -0.0662 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.8717   -3.1108   -0.0681 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6834   -0.7873   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.7376    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    0.4786    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    1.6158    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    1.5507    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    0.3549   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607   -1.0200   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -3.0559   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -1.6560    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    0.5923    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    2.5927    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    2.4660    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
 14  9  1  0
  5 15  1  0
  6 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
M  CHG  4   2   1   3  -1   7   1   8  -1
M  END
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3D SDF for HMDB0246549 (4-Nitroquinoline N-oxide)


  Mrv1572004251602552D          

 14 15  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246549

> <DATABASE_NAME>
hmdb

> <SMILES>
O=N(=O)C1=CC=N(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H

> <INCHI_KEY>
YHQDZJICGQWFHK-UHFFFAOYSA-N

> <FORMULA>
C9H6N2O3

> <MOLECULAR_WEIGHT>
190.158

> <EXACT_MASS>
190.037842061

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.104055657678913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-nitro-1λ⁵-quinolin-1-one

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.9718654950000003

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7581458948507239

> <JCHEM_POLAR_SURFACE_AREA>
71.28

> <JCHEM_REFRACTIVITY>
51.2115

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4 nitroquinoline 1 oxide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246549 (4-Nitroquinoline N-oxide)

HMDB0246549
     RDKit          3D
4-Nitroquinoline N-oxide
 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.4872    1.2386    0.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    1.4517   -0.0553 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.0624    2.6914   -0.5394 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.4854    0.3223   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -0.9494   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -2.0593   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -1.9788   -0.0662 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.8717   -3.1108   -0.0681 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6834   -0.7873   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.7376    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    0.4786    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    1.6158    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    1.5507    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    0.3549   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607   -1.0200   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -3.0559   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -1.6560    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    0.5923    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    2.5927    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    2.4660    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
 14  9  1  0
  5 15  1  0
  6 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
M  CHG  4   2   1   3  -1   7   1   8  -1
M  END
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PDB for HMDB0246549 (4-Nitroquinoline N-oxide)

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    3    8    9                                                  
CONECT    8    4    7   10                                                  
CONECT    9    5    7   11                                                  
CONECT   10    6    8   12                                                  
CONECT   11    9   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0246549 (4-Nitroquinoline N-oxide)

COMPND    HMDB0246549
HETATM    1  O1  UNL     1      -3.487   1.239   0.475  1.00  0.00           O  
HETATM    2  N1  UNL     1      -2.340   1.452  -0.055  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -2.062   2.691  -0.539  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -1.485   0.322  -0.059  1.00  0.00           C  
HETATM    5  C2  UNL     1      -2.076  -0.949  -0.120  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.265  -2.059  -0.121  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.066  -1.979  -0.066  1.00  0.00           N1+
HETATM    8  O3  UNL     1       0.872  -3.111  -0.068  1.00  0.00           O1-
HETATM    9  C4  UNL     1       0.683  -0.787  -0.006  1.00  0.00           C  
HETATM   10  C5  UNL     1       2.077  -0.738   0.058  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.709   0.479   0.129  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.932   1.616   0.134  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.542   1.551   0.069  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.108   0.355  -0.003  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.161  -1.020  -0.165  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.708  -3.056  -0.167  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.647  -1.656   0.053  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.784   0.592   0.180  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.392   2.593   0.187  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.012   2.466   0.084  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   14
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8    9
CONECT    9   10   10   14
CONECT   10   11   17
CONECT   11   12   12   18
CONECT   12   13   19
CONECT   13   14   14   20
END
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SMILES for HMDB0246549 (4-Nitroquinoline N-oxide)

O=N(=O)C1=CC=N(=O)C2=CC=CC=C12
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INCHI for HMDB0246549 (4-Nitroquinoline N-oxide)

InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Nitroquinoline 1-oxideChEBI
4-Nitroquinoline-1-oxideChEBI
4-Nitroquinoline-N-oxideChEBI
NitrochinChEBI
4 Nitroquinoline 1 oxideMeSH
4 Nitroquinoline N oxideMeSH
Chemical FormulaC9H6N2O3
Average Molecular Weight190.158
Monoisotopic Molecular Weight190.037842061
IUPAC Name4-nitro-1λ⁵-quinolin-1-one
Traditional Name4 nitroquinoline 1 oxide
CAS Registry NumberNot Available
SMILES
O=N(=O)C1=CC=N(=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
InChI KeyYHQDZJICGQWFHK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4-nitroquinoline n-oxides. These are nitroquinoline derivative bearing a nitro group at ring position 4 and N-oxide group at ring position 1.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassNitroquinolines and derivatives
Direct Parent4-nitroquinoline N-oxides
Alternative Parents
Substituents
  • 4-nitroquinoline n-oxide
  • Nitroaromatic compound
  • Pyridine
  • Pyridinium
  • Benzenoid
  • Heteroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP0.67ALOGPS
logP0.97ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-0.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area71.28 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.21 m³·mol⁻¹ChemAxon
Polarizability17.1 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-169.92630932474
DeepCCS[M+Na]+144.38530932474
AllCCS[M+H]+138.632859911
AllCCS[M+H-H2O]+134.132859911
AllCCS[M+NH4]+142.732859911
AllCCS[M+Na]+143.932859911
AllCCS[M-H]-135.132859911
AllCCS[M+Na-2H]-135.032859911
AllCCS[M+HCOO]-135.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Nitroquinoline N-oxideO=N(=O)C1=CC=N(=O)C2=CC=CC=C122822.2Standard polar33892256
4-Nitroquinoline N-oxideO=N(=O)C1=CC=N(=O)C2=CC=CC=C121709.4Standard non polar33892256
4-Nitroquinoline N-oxideO=N(=O)C1=CC=N(=O)C2=CC=CC=C122054.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitroquinoline N-oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-2900000000-b154df6be1064440123d2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitroquinoline N-oxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 35V, Positive-QTOFsplash10-0007-0900000000-ba5a36963d9c58837fe42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 20V, Positive-QTOFsplash10-002b-0900000000-5187c2409c8ee041ad6c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 40V, Positive-QTOFsplash10-0ufr-0900000000-8bbd215d149cf38efa572021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 40V, Positive-QTOFsplash10-004i-0900000000-9718a99bcb8377fd1abd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 50V, Positive-QTOFsplash10-004i-0900000000-4e6cb47d801dfa1b60d82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 20V, Positive-QTOFsplash10-002b-0900000000-1cdf26405b21c647f3d62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 10V, Positive-QTOFsplash10-0007-0900000000-7c5ed1dec5ed882f4edf2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 20V, Positive-QTOFsplash10-002b-0900000000-7ee6a27d4cfdcb54a4ca2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 30V, Positive-QTOFsplash10-004i-0900000000-b7f17aa60a757c5682ab2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 10V, Positive-QTOFsplash10-0006-0900000000-13638e4f6a40a7f94fb02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 35V, Positive-QTOFsplash10-002b-0900000000-6808a95fd76c944f81c12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 35V, Positive-QTOFsplash10-03di-0900000000-788f92cecef35bbce6312021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 10V, Positive-QTOFsplash10-0006-0900000000-8f9f99e38cd7eea06b652016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 20V, Positive-QTOFsplash10-00kr-0900000000-a36f09c7cd33fc05c0b12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 40V, Positive-QTOFsplash10-0fk9-1900000000-27c80e300d48e66a58722016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 10V, Negative-QTOFsplash10-000i-0900000000-d75745d6d3bbcead6f7c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 20V, Negative-QTOFsplash10-000i-0900000000-386771b6122ccb7a351e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitroquinoline N-oxide 40V, Negative-QTOFsplash10-00li-0900000000-1610326cb46823bc7e582016-08-04Wishart 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 ID5740
KEGG Compound IDC03474
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Nitroquinoline_1-oxide
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID16907
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 ]

Enzymes

Enzyme Details
1. ABC multidrug transporter MDR2
General function:
Not Available
Specific function:
Pleiotropic ABC efflux transporter that may be involved in the modulation susceptibility to a wide range of unrelated cytotoxic compounds, including terbinafine, 4-nitroquinoline N-oxide, and ethidium bromide (PubMed:16849730). May play a role in pathogenicity (PubMed:19141731).
Gene Name:
MDR2
Uniprot ID:
A0A059JJ46
Molecular weight:
145278.17