Showing Compound N-Nitrosothiazolidine-4-carboxylic acid (FDB019904)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:40 UTC

Update date

2019-11-26 03:18:00 UTC

Primary ID

FDB019904

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-Nitrosothiazolidine-4-carboxylic acid

Description

N-Nitrosothiazolidine-4-carboxylic acid, also known as NTCA, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on N-Nitrosothiazolidine-4-carboxylic acid.

CAS Number

86594-16-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3-nitroso-(R)-4-Thiazolidinecarboxylic acid	HMDB
3-Nitroso-(R)-4-thiazolidinecarboxylic acid	HMDB
3-Nitroso-1,3-thiazolidine-4-carboxylate	Generator
4-Thiazolidinecarboxylic acid, 3-nitroso-, (R)-	biospider
N-nitroso-L-Thioproline	HMDB
N-nitroso-l-thioproline	biospider
N-Nitrosothiazolidine-4-carboxylate	Generator
N-Nitrosothiazolidine-4-carboxylic acid	MeSH
N-Nitrosothioproline	HMDB
N-nitrosothioproline	biospider

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	13.7 g/L	ALOGPS
logP	-0.7	ALOGPS
logP	-0.16	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	2.42	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	36.18 m³·mol⁻¹	ChemAxon
Polarizability	13.86 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

C4H6N2O3S

IUPAC name

3-nitroso-1,3-thiazolidine-4-carboxylic acid

InChI Identifier

InChI=1S/C4H6N2O3S/c7-4(8)3-1-10-2-6(3)5-9/h3H,1-2H2,(H,7,8)

InChI Key

LGLMHMRNPVACGS-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)C1CSCN1N=O

Average Molecular Weight

162.167

Monoisotopic Molecular Weight

162.009912758

Classification

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Thiazolidine
Organic n-nitroso compound
Organic nitroso compound
Carboxylic acid
Monocarboxylic acid or derivatives
Thioether
Dialkylthioether
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

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 29.63%; H 3.73%; N 17.27%; O 29.60%; S 19.77%	DFC
Melting Point	Mp 180°	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	N-Nitrosothiazolidine-4-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06rg-9200000000-42b4f61d102816977735	Spectrum
Predicted GC-MS	N-Nitrosothiazolidine-4-carboxylic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-7900000000-ede0c101de44dd45a518	Spectrum
Predicted GC-MS	N-Nitrosothiazolidine-4-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Nitrosothiazolidine-4-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Nitrosothiazolidine-4-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Nitrosothiazolidine-4-carboxylic acid, 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	splash10-03dj-0900000000-f613beab0759c69350a8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ea-0900000000-ef16ebe324d81ff4d74c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-ebd1338b09d7d2810be5	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0900000000-b5c9d31b1c5d2e883732	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-9600000000-372e6790bc372bbe49d3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f89-9200000000-c03ae364807d91cf1b12	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-bbb4a8de01d9cf8fdd24	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-2900000000-eac5de9e47f6fd35f9a6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4v-9000000000-6102c77ab2045b9b4b13	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03ei-8900000000-9f5f74e42c0b9dfe411c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053r-9100000000-9b85270e6b9c69781fb7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-9000000000-10799cf869c3f07e2104	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

94666

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

104890

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40192

CRC / DFC (Dictionary of Food Compounds) ID

CJP60-T:MFT68-Z

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

No data available in table

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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 N-Nitrosothiazolidine-4-carboxylic acid (FDB019904)

Structure for FDB019904 (N-Nitrosothiazolidine-4-carboxylic acid)