Showing Compound 4,6-Dihydroxy-2-quinolinecarboxylic acid (FDB011585)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:43 UTC

Update date

2019-11-26 03:05:06 UTC

Primary ID

FDB011585

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4,6-Dihydroxy-2-quinolinecarboxylic acid

Description

4,6-Dihydroxy-2-quinolinecarboxylic acid 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. 4,6-Dihydroxy-2-quinolinecarboxylic acid has been detected, but not quantified in, fats and oils. This could make 4,6-dihydroxy-2-quinolinecarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4,6-Dihydroxy-2-quinolinecarboxylic acid.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,4-dihydro-6-Hydroxy-4-oxo-2-quinolinecarboxylic acid, 9ci	HMDB
1,4-Dihydro-6-hydroxy-4-oxo-2-quinolinecarboxylic acid, 9CI	db_source
4,6-Dihydroxy-2-quinolinecarboxylate	Generator
6-Hydroxykynurenate	Generator
6-Hydroxykynurenic acid	HMDB

Showing 1 to 5 of 5 entries

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

Chemical Formula

C10H7NO4

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

205.1669

Monoisotopic Molecular Weight

205.037507717

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.

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 58.54%; H 3.44%; N 6.83%; O 31.19%	DFC
Melting Point	Mp 287° dec.	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4,6-Dihydroxy-2-quinolinecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-08i0-0910000000-d884a54c845a02e6c0b0	Spectrum
Predicted GC-MS	4,6-Dihydroxy-2-quinolinecarboxylic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0259-4092000000-b7ba882d7d781a36e4c6	Spectrum
Predicted GC-MS	4,6-Dihydroxy-2-quinolinecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4,6-Dihydroxy-2-quinolinecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0590000000-1b3db11309d25e1a379b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0920000000-28220437184664f79fff	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0900000000-4cc80cfcfc1effe15c91	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0390000000-fc99faf0ea2b2b20d575	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0w29-0970000000-b0a6b0dec0ca6c718d6b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-2900000000-3c18eae53a0aa07cebbe	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-b44dbf0aa7e0d2b66dce	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-46309f364e5159f20898	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0900000000-010defeb34aa99c684bc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0690000000-dd64869199a0e5469f2d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-89f18e0e55bdcf5c9a2c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-0900000000-d5db8b4fca98b4599b60	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

389622

ChEMBL ID

Not Available

KEGG Compound ID

C08480

Pubchem Compound ID

440752

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33528

CRC / DFC (Dictionary of Food Compounds) ID

GRD48-J:GRD48-J

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 4,6-Dihydroxy-2-quinolinecarboxylic acid (FDB011585)

Structure for FDB011585 (4,6-Dihydroxy-2-quinolinecarboxylic acid)