Record Information
Version1.0
Creation date2010-04-08 22:09:23 UTC
Update date2019-11-26 03:04:21 UTC
Primary IDFDB010949
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameZeanic acid
DescriptionZeanic acid, also known as zeanate, 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. Zeanic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Zeanic acid has been detected, but not quantified in, cereals and cereal products. This could make zeanic acid a potential biomarker for the consumption of these foods.
CAS Number30536-55-1
Structure
Thumb
Synonyms
SynonymSource
ZeanateGenerator
1,2-Dihydro-8-hydroxy-2-oxo-4-quinolinecarboxylic acidHMDB
2,8-Dihydroxycinchoninic acidHMDB
8-Hydroxy-2(1H)-quinolinone-4-carboxylic acidHMDB
2,8-Dihydroxyquinoline-4-carboxylateGenerator
Zeanic aciddb_source
Predicted Properties
PropertyValueSource
Water Solubility2.15 g/LALOGPS
logP1.58ALOGPS
logP0.78ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)2.79ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.26 m³·mol⁻¹ChemAxon
Polarizability18.84 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H7NO4
IUPAC name8-hydroxy-2-oxo-1,2-dihydroquinoline-4-carboxylic acid
InChI IdentifierInChI=1S/C10H7NO4/c12-7-3-1-2-5-6(10(14)15)4-8(13)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
InChI KeyDVEVPRIOUKVFAM-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1=CC(=O)NC2=C1C=CC=C2O
Average Molecular Weight205.1669
Monoisotopic Molecular Weight205.037507717
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-4-carboxylic acid
  • Dihydroquinolone
  • Hydroxyquinoline
  • 8-hydroxyquinoline
  • Dihydroquinoline
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyridinone
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Lactam
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 58.54%; H 3.44%; N 6.83%; O 31.19%DFC
Melting PointMp 340° dec.DFC
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bvi-0910000000-a4a471b793200915eaf8JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0259-4092000000-ffa0d06c6207788478fdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0690000000-a6ff7c3810f8b288b355JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-0920000000-bd37d73040f60e46b1a2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0900000000-41535c65e309643e1d34JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0490000000-9878ecee970924f385f8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ik9-0940000000-28b8b02462afcf626767JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q9-2900000000-0a6b548068bfeb78aa29JSpectraViewer
ChemSpider ID27286995
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID13988328
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32963
CRC / DFC (Dictionary of Food Compounds) IDFWQ31-K:FWQ31-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
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
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference