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Showing metabocard for 4-Nitroquinoline (HMDB0246548)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:33:51 UTC
Update Date2021-10-01 18:51:07 UTC
HMDB IDHMDB0246548
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Nitroquinoline
Description4-Nitroquinoline belongs to the class of organic compounds known as nitroquinolines and derivatives. Nitroquinolines and derivatives are compounds containing a nitro group attached to a quinoline moiety. Based on a literature review a significant number of articles have been published on 4-Nitroquinoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitroquinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Nitroquinoline 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 HMDB0246548 (4-Nitroquinoline)

  Mrv1652309112101342D          

 13 14  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2  11   1  13  -1
M  END
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3D MOL for HMDB0246548 (4-Nitroquinoline)

HMDB0246548
     RDKit          3D
4-Nitroquinoline
 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.2854    1.5409    0.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029    1.5168   -0.2867 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.6128    2.6148   -0.9179 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3816    0.3011   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082   -0.8995   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -2.1215    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -2.1587    0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -1.0267    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -1.0991    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    0.0217    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    1.2468    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    1.3542   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    0.2214   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -0.8306   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -3.0495    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -2.0782    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236   -0.0334    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    2.1378   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    2.3418   -0.1895 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  8  1  0
  5 14  1  0
  6 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for HMDB0246548 (4-Nitroquinoline)

  Mrv1652309112101342D          

 13 14  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2  11   1  13  -1
M  END
> <DATABASE_ID>
HMDB0246548

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CC=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H6N2O2/c12-11(13)9-5-6-10-8-4-2-1-3-7(8)9/h1-6H

> <INCHI_KEY>
ZPVSFHWMXABGPU-UHFFFAOYSA-N

> <FORMULA>
C9H6N2O2

> <MOLECULAR_WEIGHT>
174.159

> <EXACT_MASS>
174.042927441

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.30098737492792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitroquinoline

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.0708846606666667

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.6078443737126082

> <JCHEM_POLAR_SURFACE_AREA>
56.03

> <JCHEM_REFRACTIVITY>
46.299800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitroquinoline

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246548 (4-Nitroquinoline)

HMDB0246548
     RDKit          3D
4-Nitroquinoline
 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.2854    1.5409    0.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029    1.5168   -0.2867 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.6128    2.6148   -0.9179 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3816    0.3011   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082   -0.8995   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -2.1215    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -2.1587    0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -1.0267    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -1.0991    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    0.0217    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    1.2468    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    1.3542   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    0.2214   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -0.8306   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -3.0495    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -2.0782    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236   -0.0334    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    2.1378   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    2.3418   -0.1895 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  8  1  0
  5 14  1  0
  6 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0246548 (4-Nitroquinoline)

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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+1
HETATM   12  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0246548 (4-Nitroquinoline)

COMPND    HMDB0246548
HETATM    1  O1  UNL     1      -3.285   1.541   0.211  1.00  0.00           O  
HETATM    2  N1  UNL     1      -2.103   1.517  -0.287  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -1.613   2.615  -0.918  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -1.382   0.301  -0.128  1.00  0.00           C  
HETATM    5  C2  UNL     1      -2.108  -0.900  -0.059  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.516  -2.121   0.097  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.178  -2.159   0.188  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.553  -1.027   0.126  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.948  -1.099   0.232  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.746   0.022   0.185  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.147   1.247   0.030  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.765   1.354  -0.079  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.014   0.221  -0.031  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.192  -0.831  -0.136  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.114  -3.050   0.148  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.393  -2.078   0.352  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.824  -0.033   0.267  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.765   2.138  -0.009  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.366   2.342  -0.189  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   13
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   16
CONECT   10   11   11   17
CONECT   11   12   18
CONECT   12   13   13   19
END
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SMILES for HMDB0246548 (4-Nitroquinoline)

[O-][N+](=O)C1=CC=NC2=CC=CC=C12
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INCHI for HMDB0246548 (4-Nitroquinoline)

InChI=1S/C9H6N2O2/c12-11(13)9-5-6-10-8-4-2-1-3-7(8)9/h1-6H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H6N2O2
Average Molecular Weight174.159
Monoisotopic Molecular Weight174.042927441
IUPAC Name4-nitroquinoline
Traditional Name4-nitroquinoline
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=CC=NC2=CC=CC=C12
InChI Identifier
InChI=1S/C9H6N2O2/c12-11(13)9-5-6-10-8-4-2-1-3-7(8)9/h1-6H
InChI KeyZPVSFHWMXABGPU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitroquinolines and derivatives. Nitroquinolines and derivatives are compounds containing a nitro group attached to a quinoline moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassNitroquinolines and derivatives
Direct ParentNitroquinolines and derivatives
Alternative Parents
Substituents
  • Nitroquinoline
  • Nitroaromatic compound
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitroquinoline GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-3900000000-7b21f57200e82a918faf2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitroquinoline 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 ID69758
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkQuinoline
METLIN IDNot Available
PubChem Compound77341
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 ]

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