ChemFOnt: Showing chemical card for xanthurenic acid 8-O-sulfate (CFc000040219)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:35 UTC

Chemfont ID

CFc000040219

Molecule Identification

Common Name

xanthurenic acid 8-O-sulfate

Definition

Xanthurenic acid 8-O-sulfate belongs to the family of Hydroxyquinolines. These are compounds containing a quinoline moiety bearing an hydroxyl group.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Xanthurenate 8-O-sulfate	Generator
Xanthurenate 8-O-sulphate	Generator
Xanthurenic acid 8-O-sulfuric acid	Generator
Xanthurenic acid 8-O-sulphuric acid	Generator
4-Hydroxy-8-(sulfooxy)quinoline-2-carboxylate	Generator
4-Hydroxy-8-(sulphooxy)quinoline-2-carboxylate	Generator
4-Hydroxy-8-(sulphooxy)quinoline-2-carboxylic acid	Generator
Xanthurenic acid 8-O-sulfate	MeSH

Chemical Formula

C₁₀H₇NO₇S

Average Molecular Weight

285.23

Monoisotopic Molecular Weight

284.994322273

IUPAC Name

4-oxo-8-(sulfooxy)-1,4-dihydroquinoline-2-carboxylic acid

Traditional Name

4-oxo-8-(sulfooxy)-1H-quinoline-2-carboxylic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C10H7NO7S/c12-7-4-6(10(13)14)11-9-5(7)2-1-3-8(9)18-19(15,16)17/h1-4H,(H,11,12)(H,13,14)(H,15,16,17)

InChI Key

FNGKEPQCRRMUOC-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
Dihydroquinoline
Arylsulfate
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyridine
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Sulfuric acid ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Vinylogous amide
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Urine (PMID: 17978185)

Source

Endogenous

Endogenous (HMDB: HMDB0059741)

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Lagomorph

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Poultry

Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)

Equine

Horse (FooDB: FOOD00378)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.6 g/L	ALOGPS
logP	-0.42	ALOGPS
logP	0.8	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.3 m³·mol⁻¹	ChemAxon
Polarizability	23.97 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

HMDB0059741

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB034570

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11522049

PDB ID

Not Available

ChEBI ID

89899

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for xanthurenic acid 8-O-sulfate (CFc000040219)

MOL for CFc000040219 (xanthurenic acid 8-O-sulfate)

3D MOL for CFc000040219 (xanthurenic acid 8-O-sulfate)

3D SDF for CFc000040219 (xanthurenic acid 8-O-sulfate)

3D-SDF for CFc000040219 (xanthurenic acid 8-O-sulfate)

PDB for CFc000040219 (xanthurenic acid 8-O-sulfate)

3D PDB for CFc000040219 (xanthurenic acid 8-O-sulfate)

SMILES for CFc000040219 (xanthurenic acid 8-O-sulfate)

INCHI for CFc000040219 (xanthurenic acid 8-O-sulfate)

Structure for CFc000040219 (xanthurenic acid 8-O-sulfate)

3D Structure for CFc000040219 (xanthurenic acid 8-O-sulfate)