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Showing metabocard for Quinoline-4-carboxylic acid (HMDB0257047)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:42:25 UTC
Update Date2021-09-26 23:13:10 UTC
HMDB IDHMDB0257047
Secondary Accession NumbersNone
Metabolite Identification
Common NameQuinoline-4-carboxylic acid
Descriptionquinoline-4-carboxylic acid, also known as cinchonic acid or 4-quinolinecarboxylate, belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. Based on a literature review very few articles have been published on quinoline-4-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quinoline-4-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quinoline-4-carboxylic acid 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 HMDB0257047 (Quinoline-4-carboxylic acid)


  Mrv1652304101804092D          

 13 14  0  0  0  0            999 V2000
10000.7355 9998.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4508 9998.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0213 9998.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.311310001.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.596810001.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.596710000.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3112 9999.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.451210001.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.736710001.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.022210001.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.022110000.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7366 9999.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.451210000.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 12  1  0  0  0  0
 10  4  2  0  0  0  0
  7 11  2  0  0  0  0
M  END
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3D MOL for HMDB0257047 (Quinoline-4-carboxylic acid)

HMDB0257047
     RDKit          3D
Quinoline-4-carboxylic acid
 20 21  0  0  0  0  0  0  0  0999 V2000
    1.8431   -2.1075   -1.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -1.0010   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -0.6911   -0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    0.0043   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071    1.2320    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    2.2523    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    2.0358    0.7729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    0.9047    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    0.7072    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -0.4512   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -1.4912   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -1.3062   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -0.1377   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -0.9220    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    1.3935    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    3.1965    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    1.5281    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -0.5746   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -2.4293   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -2.1424   -0.8949 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
  3 14  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
M  END
Download

3D SDF for HMDB0257047 (Quinoline-4-carboxylic acid)


  Mrv1652304101804092D          

 13 14  0  0  0  0            999 V2000
10000.7355 9998.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4508 9998.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0213 9998.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.311310001.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.596810001.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.596710000.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3112 9999.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.451210001.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.736710001.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.022210001.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.022110000.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7366 9999.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.451210000.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 12  1  0  0  0  0
 10  4  2  0  0  0  0
  7 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257047

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)

> <INCHI_KEY>
VQMSRUREDGBWKT-UHFFFAOYSA-N

> <FORMULA>
C10H7NO2

> <MOLECULAR_WEIGHT>
173.171

> <EXACT_MASS>
173.047678469

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.01927539140894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
quinoline-4-carboxylic acid

> <JCHEM_LOGP>
1.6291623960621855

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.611513941934748

> <JCHEM_PKA_STRONGEST_BASIC>
1.8609570463434622

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
47.2355

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
quinoline-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257047 (Quinoline-4-carboxylic acid)

HMDB0257047
     RDKit          3D
Quinoline-4-carboxylic acid
 20 21  0  0  0  0  0  0  0  0999 V2000
    1.8431   -2.1075   -1.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -1.0010   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -0.6911   -0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    0.0043   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071    1.2320    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    2.2523    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    2.0358    0.7729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    0.9047    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    0.7072    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -0.4512   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -1.4912   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -1.3062   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -0.1377   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -0.9220    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    1.3935    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    3.1965    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    1.5281    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -0.5746   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -2.4293   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -2.1424   -0.8949 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
  3 14  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
M  END
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PDB for HMDB0257047 (Quinoline-4-carboxylic acid)

HEADER    PROTEIN                                 10-APR-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-APR-18         0                                  
HETATM    1  C   UNK     0    8668.0408664.739   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8669.3758663.971   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8666.7068663.971   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8665.3818669.368   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.0478668.598   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8664.0478667.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8665.3818666.288   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8669.3768668.599   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8668.0428669.369   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0    8666.7088668.598   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8666.7088667.059   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8668.0428666.289   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8669.3768667.059   0.000  0.00  0.00           C+0
CONECT    1    2    3   12                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    5   10                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   11                                                       
CONECT    8   13    9                                                       
CONECT    9    8   10                                                       
CONECT   10   11    9    4                                                  
CONECT   11   12   10    7                                                  
CONECT   12   11   13    1                                                  
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0257047 (Quinoline-4-carboxylic acid)

COMPND    HMDB0257047
HETATM    1  O1  UNL     1       1.843  -2.107  -1.064  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.118  -1.001  -0.563  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.507  -0.691  -0.421  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.208   0.004  -0.110  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.707   1.232   0.356  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.911   2.252   0.799  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.408   2.036   0.773  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.972   0.905   0.348  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.333   0.707   0.335  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.904  -0.451  -0.098  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.129  -1.491  -0.546  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.734  -1.306  -0.539  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.158  -0.138  -0.104  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.874  -0.922   0.505  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.773   1.393   0.372  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.319   3.197   1.156  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.955   1.528   0.689  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.978  -0.575  -0.096  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.544  -2.429  -0.898  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.144  -2.142  -0.895  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5    5   13
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   17
CONECT   10   11   11   18
CONECT   11   12   19
CONECT   12   13   13   20
END
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SMILES for HMDB0257047 (Quinoline-4-carboxylic acid)

OC(=O)C1=CC=NC2=CC=CC=C12
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INCHI for HMDB0257047 (Quinoline-4-carboxylic acid)

InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Quinolinecarboxylic acidChEBI
Cinchonic acidChEBI
Quinoline-4-carboxylateChEBI
4-QuinolinecarboxylateGenerator
CinchonateGenerator
Cinchoninic acidMeSH
Chemical FormulaC10H7NO2
Average Molecular Weight173.171
Monoisotopic Molecular Weight173.047678469
IUPAC Namequinoline-4-carboxylic acid
Traditional Namequinoline-4-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=NC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)
InChI KeyVQMSRUREDGBWKT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinoline carboxylic acids
Direct ParentQuinoline carboxylic acids
Alternative Parents
Substituents
  • Quinoline-4-carboxylic acid
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
PropertyValueSource
logP1.63ChemAxon
pKa (Strongest Acidic)3.61ChemAxon
pKa (Strongest Basic)1.86ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.19 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.24 m³·mol⁻¹ChemAxon
Polarizability17.02 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]-168.19830932474
DeepCCS[M+Na]+143.73630932474
AllCCS[M+H]+136.032859911
AllCCS[M+H-H2O]+131.532859911
AllCCS[M+NH4]+140.332859911
AllCCS[M+Na]+141.532859911
AllCCS[M-H]-134.332859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-135.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.66 minutes32390414
Predicted by Siyang on May 30, 202210.2683 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.27 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1681.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid323.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid100.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid189.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid99.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid336.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid383.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)112.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid682.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid61.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1194.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid204.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid256.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate469.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA212.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water165.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Quinoline-4-carboxylic acidOC(=O)C1=CC=NC2=CC=CC=C122727.5Standard polar33892256
Quinoline-4-carboxylic acidOC(=O)C1=CC=NC2=CC=CC=C121742.6Standard non polar33892256
Quinoline-4-carboxylic acidOC(=O)C1=CC=NC2=CC=CC=C121697.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Quinoline-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i0-0900000000-468e58452883616bf3952021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinoline-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinoline-4-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinoline-4-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline-4-carboxylic acid 40V, Negative-QTOFsplash10-004i-0900000000-caf4ff1adef8281f9c5b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline-4-carboxylic acid 10V, Negative-QTOFsplash10-004i-0900000000-337d03239491c4c6b4842021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline-4-carboxylic acid 20V, Negative-QTOFsplash10-004i-0900000000-1c89ced745324d3ed4dd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline-4-carboxylic acid 40V, Positive-QTOFsplash10-004i-8900000000-57a552691e9dc00387212021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline-4-carboxylic acid 35V, Negative-QTOFsplash10-004i-0900000000-cf5b89d157571d4f82952021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline-4-carboxylic acid 20V, Positive-QTOFsplash10-00ea-0900000000-4fbe7ddb687b4da567542021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline-4-carboxylic acid 10V, Positive-QTOFsplash10-00di-0900000000-27824564892836c69aec2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline-4-carboxylic acid 35V, Positive-QTOFsplash10-00e9-0900000000-7be0260dc4900eec7ffb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline-4-carboxylic acid 35V, Positive-QTOFsplash10-00di-0900000000-3e21f89829fed15596d92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline-4-carboxylic acid 35V, Positive-QTOFsplash10-00di-0900000000-471e2a736c5d044567832021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline-4-carboxylic acid 35V, Positive-QTOFsplash10-004i-0900000000-0290216a1c9620c9fa332021-09-20HMDB team, MONAView 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 ID9826
KEGG Compound IDC06414
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID18311
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 ]