ChemFOnt: Showing chemical card for 4,6-Dihydroxy-2-quinolinecarboxylic acid (CFc000014613)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:03:24 UTC

Chemfont ID

CFc000014613

Molecule Identification

Common Name

4,6-Dihydroxy-2-quinolinecarboxylic acid

Definition

4,6-Dihydroxy-2-quinolinecarboxylic acid is found in fats and oils. 4,6-Dihydroxy-2-quinolinecarboxylic acid is an alkaloid from Ginkgo biloba (ginkgo).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,6-Dihydroxy-2-quinolinecarboxylate	Generator
1,4-dihydro-6-Hydroxy-4-oxo-2-quinolinecarboxylic acid, 9ci	HMDB
6-Hydroxykynurenic acid	HMDB
6-Hydroxykynurenate	Generator

Chemical Formula

C₁₀H₇NO₄

Average Molecular Weight

205.1669

Monoisotopic Molecular Weight

205.037507717

IUPAC Name

6-hydroxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid

Traditional Name

6-hydroxykynurenic acid

CAS Registry Number

None

SMILES

OC(=O)C1=CC(=O)C2=CC(O)=CC=C2N1

InChI Identifier

InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15)

InChI Key

CQUUHDQRJWXDPY-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-2-carboxylic acid
Dihydroquinolone
Hydroxyquinoline
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Ingestion (HMDB: HMDB0033528)

Source

Exogenous

Exogenous (HMDB: HMDB0033528)

Food

Food (HMDB: HMDB0033528)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033528)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.03 g/L	ALOGPS
logP	1.14	ALOGPS
logP	1.27	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	54.3 m³·mol⁻¹	ChemAxon
Polarizability	19.07 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0033528

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440752

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4,6-Dihydroxy-2-quinolinecarboxylic acid (CFc000014613)

MOL for CFc000014613 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

3D MOL for CFc000014613 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

3D SDF for CFc000014613 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

3D-SDF for CFc000014613 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

PDB for CFc000014613 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

3D PDB for CFc000014613 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

SMILES for CFc000014613 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

INCHI for CFc000014613 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

Structure for CFc000014613 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

3D Structure for CFc000014613 (4,6-Dihydroxy-2-quinolinecarboxylic acid)