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Showing metabocard for 4-Quinolinamine, N-hydroxy-, 1-oxide (HMDB0246310)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:20:18 UTC
Update Date2021-09-26 22:55:19 UTC
HMDB IDHMDB0246310
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Quinolinamine, N-hydroxy-, 1-oxide
Description4-Quinolinamine, N-hydroxy-, 1-oxide, also known as 4 hydroxyaminoquinoline 1 oxide, belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms. Based on a literature review very few articles have been published on 4-Quinolinamine, N-hydroxy-, 1-oxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-quinolinamine, n-hydroxy-, 1-oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Quinolinamine, N-hydroxy-, 1-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 HMDB0246310 (4-Quinolinamine, N-hydroxy-, 1-oxide)


  Mrv1652309112101202D          

 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
    1.4289    0.8250    0.0000 N   0  0  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   -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   -2.4750    0.0000 O   0  0  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  4  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for HMDB0246310 (4-Quinolinamine, N-hydroxy-, 1-oxide)

HMDB0246310
     RDKit          3D
4-Quinolinamine, N-hydroxy-, 1-oxide
 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.2015   -2.1021    0.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -1.9818    0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -0.7801    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    0.3327   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    1.5931   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    1.7452   -0.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    3.0058   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    0.6805   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    0.8608   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -0.2731    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -1.5341    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -1.7007    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432   -0.5824    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -1.6992    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    0.2078   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    2.4385   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    3.1998   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    1.8554   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -0.1570    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -2.4205    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -2.6887    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13  8  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  END
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3D SDF for HMDB0246310 (4-Quinolinamine, N-hydroxy-, 1-oxide)


  Mrv1652309112101202D          

 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
    1.4289    0.8250    0.0000 N   0  0  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   -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   -2.4750    0.0000 O   0  0  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  4  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246310

> <DATABASE_NAME>
hmdb

> <SMILES>
ON=C1C=CN(O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,12-13H

> <INCHI_KEY>
KCGKBOFRVKLKOO-UHFFFAOYSA-N

> <FORMULA>
C9H8N2O2

> <MOLECULAR_WEIGHT>
176.175

> <EXACT_MASS>
176.058577506

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.299322498251506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(hydroxyimino)-1,4-dihydroquinolin-1-ol

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.5684843433333333

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.453296584640785

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.854970119285608

> <JCHEM_PKA_STRONGEST_BASIC>
1.8256609242220825

> <JCHEM_POLAR_SURFACE_AREA>
56.06

> <JCHEM_REFRACTIVITY>
59.43909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxyimino)quinolin-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246310 (4-Quinolinamine, N-hydroxy-, 1-oxide)

HMDB0246310
     RDKit          3D
4-Quinolinamine, N-hydroxy-, 1-oxide
 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.2015   -2.1021    0.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -1.9818    0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -0.7801    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    0.3327   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    1.5931   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    1.7452   -0.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    3.0058   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    0.6805   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    0.8608   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -0.2731    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -1.5341    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -1.7007    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432   -0.5824    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -1.6992    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    0.2078   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    2.4385   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    3.1998   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    1.8554   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -0.1570    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -2.4205    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -2.6887    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13  8  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  END
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PDB for HMDB0246310 (4-Quinolinamine, N-hydroxy-, 1-oxide)

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  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    4   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0246310 (4-Quinolinamine, N-hydroxy-, 1-oxide)

COMPND    HMDB0246449
HETATM    1  O1  UNL     1       3.263  -1.978  -0.246  1.00  0.00           O  
HETATM    2  N1  UNL     1       1.898  -1.884  -0.147  1.00  0.00           N  
HETATM    3  C1  UNL     1       1.365  -0.706  -0.103  1.00  0.00           C  
HETATM    4  C2  UNL     1       2.105   0.437  -0.151  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.503   1.676  -0.101  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.162   1.730  -0.004  1.00  0.00           N  
HETATM    7  O2  UNL     1      -0.415   2.973   0.044  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.637   0.652   0.049  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.014   0.733   0.149  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.817  -0.386   0.202  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.202  -1.613   0.151  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.825  -1.715   0.051  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.024  -0.593  -0.001  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.775  -1.845  -1.093  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.180   0.414  -0.228  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.103   2.597  -0.140  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.846   3.329   0.895  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.489   1.707   0.188  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.905  -0.322   0.281  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.825  -2.509   0.192  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.355  -2.697   0.012  1.00  0.00           H  
CONECT    1    2   14
CONECT    2    3    3
CONECT    3    4   13
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7    8
CONECT    7   17
CONECT    8    9    9   13
CONECT    9   10   18
CONECT   10   11   11   19
CONECT   11   12   20
CONECT   12   13   13   21
END
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SMILES for HMDB0246310 (4-Quinolinamine, N-hydroxy-, 1-oxide)

ON=C1C=CN(O)C2=CC=CC=C12
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INCHI for HMDB0246310 (4-Quinolinamine, N-hydroxy-, 1-oxide)

InChI=1S/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,12-13H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4 Hydroxyaminoquinoline 1 oxideMeSH
4 Hydroxyaminoquinoline N oxideMeSH
4-Hydroxyaminoquinoline-1-oxideMeSH
4-Hydroxyaminoquinoline-N-oxideMeSH
Chemical FormulaC9H8N2O2
Average Molecular Weight176.175
Monoisotopic Molecular Weight176.058577506
IUPAC Name4-(hydroxyimino)-1,4-dihydroquinolin-1-ol
Traditional Name4-(hydroxyimino)quinolin-1-ol
CAS Registry NumberNot Available
SMILES
ON=C1C=CN(O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,12-13H
InChI KeyKCGKBOFRVKLKOO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassHydroquinolines
Direct ParentHydroquinolines
Alternative Parents
Substituents
  • Dihydroquinoline
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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
logP0.87ALOGPS
logP1.57ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)7.85ChemAxon
pKa (Strongest Basic)1.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area56.06 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity59.44 m³·mol⁻¹ChemAxon
Polarizability17.3 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]-168.93630932474
DeepCCS[M+Na]+144.47530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Quinolinamine, N-hydroxy-, 1-oxideON=C1C=CN(O)C2=CC=CC=C121894.2Standard non polar33892256
4-Quinolinamine, N-hydroxy-, 1-oxideON=C1C=CN(O)C2=CC=CC=C121989.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Quinolinamine, N-hydroxy-, 1-oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-003s-0900000000-92a494e7bb38b0eb11ce2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Quinolinamine, N-hydroxy-, 1-oxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Quinolinamine, N-hydroxy-, 1-oxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Quinolinamine, N-hydroxy-, 1-oxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Quinolinamine, N-hydroxy-, 1-oxide 10V, Positive-QTOFsplash10-004i-0900000000-0dfbe3a0b45b34338f242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Quinolinamine, N-hydroxy-, 1-oxide 20V, Positive-QTOFsplash10-004i-0900000000-26cdd3a5700d90f0a3702021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Quinolinamine, N-hydroxy-, 1-oxide 40V, Positive-QTOFsplash10-004i-5900000000-39446377917e89566a9b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Quinolinamine, N-hydroxy-, 1-oxide 10V, Negative-QTOFsplash10-004i-0900000000-b9dfa092319c7c7277a22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Quinolinamine, N-hydroxy-, 1-oxide 20V, Negative-QTOFsplash10-056r-0900000000-79fa98ffd5c4c8d0cff32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Quinolinamine, N-hydroxy-, 1-oxide 40V, Negative-QTOFsplash10-0zfr-1900000000-e2a0cd9bb276e3d10d2a2021-10-12Wishart 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 ID19541
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20753
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 ]