Showing Compound 3-Succinoylpyridine (FDB022355)

Record Information

Version

1.0

Creation date

2011-09-21 00:12:40 UTC

Update date

2015-07-21 06:57:10 UTC

Primary ID

FDB022355

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Succinoylpyridine

Description

3-Succinoylpyridine, also known as 4-OPC4a, belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. 3-Succinoylpyridine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-succinoylpyridine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Succinoylpyridine.

CAS Number

4192-31-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3-Succinoylpyridine	ChEBI
4-OPC4a	HMDB
4-oxo-4-(3-Pyridyl)-butanoate	Generator
4-oxo-4-(3-pyridyl)-butanoate	hmdb
4-oxo-4-(3-Pyridyl)-butanoic acid	ChEBI
4-oxo-4-(3-pyridyl)-butanoic acid	hmdb
4-oxo-4-(3-Pyridyl)-butyrate	Generator
4-oxo-4-(3-Pyridyl)-butyric acid	ChEBI
4-oxo-4-(3-Pyridyl)butanoic acid	HMDB
4-oxo-4-(3-Pyridyl)butyric acid	HMDB

Showing 1 to 10 of 32 entries

Predicted Properties

Property	Value	Source
Water Solubility	8.78 g/L	ALOGPS
logP	0.08	ALOGPS
logP	-0.58	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.26 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	45.2 m³·mol⁻¹	ChemAxon
Polarizability	17.56 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H9NO3

IUPAC name

4-oxo-4-(pyridin-3-yl)butanoic acid

InChI Identifier

InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)

InChI Key

JGSUNMCABQUBOY-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)CCC(=O)C1=CC=CN=C1

Average Molecular Weight

179.1727

Monoisotopic Molecular Weight

179.058243159

Classification

Description

Belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Gamma-keto acids and derivatives

Direct Parent

Gamma-keto acids and derivatives

Alternative Parents

Substituents

Gamma-keto acid
Aryl ketone
Aryl alkyl ketone
Pyridine
Heteroaromatic compound
Ketone
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:66951 )
pyridines (CHEBI:66951 )
aromatic ketone (CHEBI:66951 )

Ontology

Disposition

Source:

Endogenous

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	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-Succinoylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-2900000000-cdf56b25edc68c2f1705	Spectrum
Predicted GC-MS	3-Succinoylpyridine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ab9-6900000000-f05304f350bca5ab259e	Spectrum
Predicted GC-MS	3-Succinoylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Succinoylpyridine, TBDMS_1_1, 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	splash10-03e9-0900000000-c0fd32804412d8d638a6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-1900000000-29479745f7cd06d7f41a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9500000000-80d81797aa4d0e346eb0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-27835ce4d7a57894a3ae	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-1900000000-415bf0948aaee59224d8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9400000000-17dea7abdd8b5d22edaf	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-1900000000-fc1ca8393051783b0e09	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9400000000-d342daf0e4a51d86b915	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-80d7164d7b9aee9efbb5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-b78cfbdca607c59cc236	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-2900000000-e70565ae7b1278e69ee3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0560-9300000000-f78cab9d8fda258d16c3	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

424

ChEMBL ID

Not Available

KEGG Compound ID

C19569

Pubchem Compound ID

437

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00992

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 3-Succinoylpyridine (FDB022355)

Structure for FDB022355 (3-Succinoylpyridine)