Record Information
Version1.0
Creation date2011-09-21 00:11:23 UTC
Update date2015-10-09 22:30:51 UTC
Primary IDFDB022275
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. Quinaldic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make quinaldic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Quinaldic acid.
CAS Number93-10-7
Structure
Thumb
Synonyms
SynonymSource
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
Predicted Properties
PropertyValueSource
Water Solubility0.76 g/LALOGPS
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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H7NO2
IUPAC namequinoline-2-carboxylic acid
InChI IdentifierInChI=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
Isomeric SMILESOC(=O)C1=NC2=C(C=CC=C2)C=C1
Average Molecular Weight173.1681
Monoisotopic Molecular Weight173.047678473
Classification
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
Disposition

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSQuinaldic acid, non-derivatized, GC-MS Spectrumsplash10-0fc0-0940000000-3bb36ccb17eab5d4f216Spectrum
GC-MSQuinaldic acid, non-derivatized, GC-MS Spectrumsplash10-0fc0-0940000000-3bb36ccb17eab5d4f216Spectrum
Predicted GC-MSQuinaldic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0umi-0900000000-201cc84404bb06e3a79cSpectrum
Predicted GC-MSQuinaldic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fr-9830000000-ff13ca054f835c494e4cSpectrum
Predicted GC-MSQuinaldic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSQuinaldic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0089-1900000000-2ac6cea8f0ab44545a022012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-004i-5900000000-0a29a5dcbe75bd2bfd652012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0089-1900000000-2ac6cea8f0ab44545a022012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-006t-0900000000-e801df9cf80a4e3c1a8f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0fi9-1900000000-0953adea831044cdee872021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-3596e390d786fc0eb7492021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0udi-0900000000-a239b63d7915ec730a132021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-3900000000-3abada564f98738b98e82021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-002b-0900000000-bbdb7985eb8859a589182021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-006t-0900000000-d8dd2cceb2e32bda860a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-849a617e507a37a3486e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-5c60ff7dd4db050c5a552021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-f9801a644f0f5e8f799c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-5dfac4a5ac7a15be046a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0udi-5900000000-8c00a2a9c83a1524bd282021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-63da7eb04eb3050c09282021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0900000000-5b312e8793ea2ae6634a2017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-0900000000-b7ccc79163ed5305afc02017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-1900000000-75c1b662031ae1eb4e662017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-3fb80b1e9de6c0075e622017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fi0-0900000000-be8f80ef49f6303bd5aa2017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-3e533cb46184c1bb44792017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-09b95cea4d0438cedeb02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-ab7ccc734ae03b00fe882021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-bd7d9eec2154eb38701f2021-09-23View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Spectrum
ChemSpider ID6857
ChEMBL IDCHEMBL1160559
KEGG Compound IDC06325
Pubchem Compound ID7124
Pubchem Substance IDNot Available
ChEBI ID18386
Phenol-Explorer IDNot Available
DrugBank IDDB02428
HMDB IDHMDB00842
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDQNC
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference