Showing metabocard for Quinaldic acid (BMDB0000842)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:37:24 UTC
Update Date2020-04-22 15:05:34 UTC
BMDB IDBMDB0000842
Secondary Accession Numbers
  • BMDB00842
Metabolite Identification
Common NameQuinaldic acid
DescriptionQuinaldic acid, also known as quinaldate or chinaldinsaeure, 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 a significant number of articles have been published on Quinaldic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-CarboxyquinolineChEBI
2-ChinolincarbonsaeureChEBI
2-QuinolinecarboxylateChEBI
2-Quinolinecarboxylic acidChEBI
ChinaldinsaeureChEBI
QuinaldateChEBI
Quinaldinic acidChEBI
Quinoline-2-carboxylic acidChEBI
QuinaldinateGenerator
Quinoline-2-carboxylateGenerator
2-QuinolinylcarboxylateHMDB
2-Quinolinylcarboxylic acidHMDB
Quinolin-2-carboxylateHMDB
Quinolin-2-carboxylic acidHMDB
Quinaldic acidKEGG
Chemical FormulaC10H7NO2
Average Molecular Weight173.1681
Monoisotopic Molecular Weight173.047678473
IUPAC Namequinoline-2-carboxylic acid
Traditional Namequinaldic acid
CAS Registry Number93-10-7
SMILES
OC(=O)C1=NC2=C(C=CC=C2)C=C1
InChI Identifier
InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
InChI KeyLOAUVZALPPNFOQ-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-2-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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point156 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility14.0 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.44ALOGPS
logP0.79ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.1ChemAxon
pKa (Strongest Basic)5.22ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.19 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.86 m³·mol⁻¹ChemAxon
Polarizability17.27 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0000842
DrugBank IDDB02428
Phenol Explorer Compound IDNot Available
FooDB IDFDB022275
KNApSAcK IDC00056094
Chemspider ID6857
KEGG Compound IDC06325
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5805
PubChem Compound7124
PDB IDNot Available
ChEBI ID18386
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available