Showing Compound Zeanic acid (FDB010949)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:23 UTC

Update date

2019-11-26 03:04:21 UTC

Primary ID

FDB010949

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Zeanic acid

Description

Zeanic 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 has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make zeanic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Zeanic acid.

CAS Number

30536-55-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
1,2-dihydro-8-Hydroxy-2-oxo-4-quinolinecarboxylic acid	HMDB
1,2-Dihydro-8-hydroxy-2-oxo-4-quinolinecarboxylic acid	db_source
2,8-Dihydroxycinchoninic acid	HMDB
2,8-Dihydroxyquinoline-4-carboxylate	Generator
8-Hydroxy-2(1H)-quinolinone-4-carboxylic acid	HMDB
Zeanate	Generator
Zeanic acid	db_source

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.15 g/L	ALOGPS
logP	1.58	ALOGPS
logP	0.78	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	53.26 m³·mol⁻¹	ChemAxon
Polarizability	18.84 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

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

InChI Identifier

InChI=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 Key

DVEVPRIOUKVFAM-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)C1=CC(=O)NC2=C1C=CC=C2O

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-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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Poaceae

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

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 340° 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	Zeanic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0bvi-0910000000-a4a471b793200915eaf8	Spectrum
Predicted GC-MS	Zeanic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0259-4092000000-ffa0d06c6207788478fd	Spectrum
Predicted GC-MS	Zeanic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Zeanic 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-0690000000-a6ff7c3810f8b288b355	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dr-0920000000-bd37d73040f60e46b1a2	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0900000000-41535c65e309643e1d34	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0490000000-9878ecee970924f385f8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ik9-0940000000-28b8b02462afcf626767	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01q9-2900000000-0a6b548068bfeb78aa29	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0980000000-8e535c27b033b9f60b6b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bti-0970000000-c1e165752a1b59a886a6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01q9-0900000000-e3430ac531b100a1dd7a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0940000000-1e67d24e4b09c4626d38	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-c64eb4629fec3a98aeab	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-1900000000-7b6f58aca4afd4ca8235	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

27286995

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

13988328

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32963

CRC / DFC (Dictionary of Food Compounds) ID

FWQ31-K:FWQ31-K

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

Show entries

Search:

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 Zeanic acid (FDB010949)

Structure for FDB010949 (Zeanic acid)