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Showing metabocard for Quinoline-3-carboxylic acid (HMDB0257046)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:42:22 UTC
Update Date2021-09-26 23:13:10 UTC
HMDB IDHMDB0257046
Secondary Accession NumbersNone
Metabolite Identification
Common NameQuinoline-3-carboxylic acid
Descriptionquinoline-3-carboxylic acid 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-3-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quinoline-3-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quinoline-3-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 HMDB0257046 (Quinoline-3-carboxylic acid)


  Mrv0541 05041410062D          

 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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
M  END
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3D MOL for HMDB0257046 (Quinoline-3-carboxylic acid)

HMDB0257046
     RDKit          3D
Quinoline-3-carboxylic acid
 20 21  0  0  0  0  0  0  0  0999 V2000
   -4.0320   -1.0288    0.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -0.2322    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    0.7319   -0.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -0.3849    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -1.3635    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -1.5009    1.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270   -0.6968    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -0.8717    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -0.0425    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.9650   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    1.1159   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    0.3009   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    0.4502   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977    1.7253   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -2.0244    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -1.6612    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650   -0.1987    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535    1.5905   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    1.9052   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    1.2207   -1.0702 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
 12  7  1  0
  3 14  1  0
  5 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 13 20  1  0
M  END
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3D SDF for HMDB0257046 (Quinoline-3-carboxylic acid)


  Mrv0541 05041410062D          

 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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257046

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC2=CC=CC=C2N=C1

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

> <INCHI_KEY>
DJXNJVFEFSWHLY-UHFFFAOYSA-N

> <FORMULA>
C10H7NO2

> <MOLECULAR_WEIGHT>
173.1681

> <EXACT_MASS>
173.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.198249725048697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
quinoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.458053843026027

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9267679441034242

> <JCHEM_PKA_STRONGEST_BASIC>
2.515312092947752

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
47.2355

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinchoninic acid, 3-hydroxy-

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257046 (Quinoline-3-carboxylic acid)

HMDB0257046
     RDKit          3D
Quinoline-3-carboxylic acid
 20 21  0  0  0  0  0  0  0  0999 V2000
   -4.0320   -1.0288    0.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -0.2322    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    0.7319   -0.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -0.3849    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -1.3635    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -1.5009    1.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270   -0.6968    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -0.8717    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -0.0425    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.9650   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    1.1159   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    0.3009   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    0.4502   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977    1.7253   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -2.0244    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -1.6612    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650   -0.1987    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535    1.5905   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    1.9052   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    1.2207   -1.0702 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
 12  7  1  0
  3 14  1  0
  5 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 13 20  1  0
M  END
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PDB for HMDB0257046 (Quinoline-3-carboxylic acid)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    9                                                       
CONECT    5    7    8                                                       
CONECT    6    8   11                                                       
CONECT    7    3    5    9                                                  
CONECT    8    5    6   10                                                  
CONECT    9    4    7   11                                                  
CONECT   10    8   12   13                                                  
CONECT   11    6    9                                                       
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0257046 (Quinoline-3-carboxylic acid)

COMPND    HMDB0257046
HETATM    1  O1  UNL     1      -4.032  -1.029   0.633  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.279  -0.232   0.023  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.860   0.732  -0.769  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.844  -0.385   0.196  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.294  -1.363   0.998  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.036  -1.501   1.155  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.927  -0.697   0.544  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.301  -0.872   0.732  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.202  -0.042   0.100  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.723   0.965  -0.723  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.361   1.116  -0.892  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.432   0.301  -0.272  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.931   0.450  -0.440  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.798   1.725  -0.623  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.004  -2.024   1.502  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.674  -1.661   1.377  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.265  -0.199   0.263  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.454   1.591  -1.197  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.978   1.905  -1.537  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.310   1.221  -1.070  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
CONECT    7    8   12
CONECT    8    9    9   16
CONECT    9   10   17
CONECT   10   11   11   18
CONECT   11   12   19
CONECT   12   13   13
CONECT   13   20
END
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SMILES for HMDB0257046 (Quinoline-3-carboxylic acid)

OC(=O)C1=CC2=CC=CC=C2N=C1
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INCHI for HMDB0257046 (Quinoline-3-carboxylic acid)

InChI=1S/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Quinoline-3-carboxylateGenerator
Chemical FormulaC10H7NO2
Average Molecular Weight173.1681
Monoisotopic Molecular Weight173.047678473
IUPAC Namequinoline-3-carboxylic acid
Traditional Namecinchoninic acid, 3-hydroxy-
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC2=CC=CC=C2N=C1
InChI Identifier
InChI=1S/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13)
InChI KeyDJXNJVFEFSWHLY-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-3-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 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
logP1.25ALOGPS
logP1.46ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.93ChemAxon
pKa (Strongest Basic)2.52ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.19 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.24 m³·mol⁻¹ChemAxon
Polarizability17.2 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+H]+135.33930932474
DeepCCS[M-H]-132.6630932474
DeepCCS[M-2H]-168.47830932474
DeepCCS[M+Na]+143.61330932474
AllCCS[M+H]+136.332859911
AllCCS[M+H-H2O]+131.832859911
AllCCS[M+NH4]+140.632859911
AllCCS[M+Na]+141.832859911
AllCCS[M-H]-135.532859911
AllCCS[M+Na-2H]-135.832859911
AllCCS[M+HCOO]-136.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Quinoline-3-carboxylic acidOC(=O)C1=CC2=CC=CC=C2N=C12827.1Standard polar33892256
Quinoline-3-carboxylic acidOC(=O)C1=CC2=CC=CC=C2N=C11739.5Standard non polar33892256
Quinoline-3-carboxylic acidOC(=O)C1=CC2=CC=CC=C2N=C11747.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Quinoline-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kmj-0900000000-671da1c8c02e8d6c93da2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinoline-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinoline-3-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinoline-3-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart 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 ID73057
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]