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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0fc0-0940000000-3bb36ccb17eab5d4f216View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0fc0-0940000000-3bb36ccb17eab5d4f216View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0umi-0900000000-201cc84404bb06e3a79cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05fr-9830000000-ff13ca054f835c494e4cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0089-1900000000-2ac6cea8f0ab44545a02View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-004i-5900000000-0a29a5dcbe75bd2bfd65View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0089-1900000000-2ac6cea8f0ab44545a02View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-006t-0900000000-e801df9cf80a4e3c1a8fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0fi9-1900000000-0953adea831044cdee87View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-3596e390d786fc0eb749View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0udi-0900000000-a239b63d7915ec730a13View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-3900000000-3abada564f98738b98e8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-002b-0900000000-bbdb7985eb8859a58918View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-006t-0900000000-d8dd2cceb2e32bda860aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-849a617e507a37a3486eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-5c60ff7dd4db050c5a55View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-f9801a644f0f5e8f799cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-5dfac4a5ac7a15be046aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0udi-5900000000-8c00a2a9c83a1524bd28View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-63da7eb04eb3050c0928View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0900000000-5b312e8793ea2ae6634aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-0900000000-b7ccc79163ed5305afc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-1900000000-75c1b662031ae1eb4e66View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-3fb80b1e9de6c0075e62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fi0-0900000000-be8f80ef49f6303bd5aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-3e533cb46184c1bb4479View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-09b95cea4d0438cedeb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-ab7ccc734ae03b00fe88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-bd7d9eec2154eb38701fView in MoNA
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Not AvailableView in JSpectraViewer
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
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