ContaminantDB: L-Thioproline

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:47:45 UTC

Update Date

2016-11-09 01:15:55 UTC

Accession Number

CHEM019068

Identification

Common Name

L-Thioproline

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4R)-4-Thiazolidinecarboxylic acid	ChEBI
(R)-(-)-4-Thiazolidinecarboxylic acid	ChEBI
(R)-4-Thiazolidinecarboxylic acid	ChEBI
4-Thiaproline	ChEBI
gamma-Thioproline	ChEBI
L-Thiaproline	ChEBI
L-Thiazolidine-4-carboxylic acid	ChEBI
Thiazolidinecarboxylic acid	ChEBI
(4R)-4-Thiazolidinecarboxylate	Generator
(R)-(-)-4-Thiazolidinecarboxylate	Generator
(R)-4-Thiazolidinecarboxylate	Generator
g-Thioproline	Generator
Γ-thioproline	Generator
L-Thiazolidine-4-carboxylate	Generator
Thiazolidinecarboxylate	Generator
L-4-Thiazolidinecarboxylic acid	HMDB
gamma-Thiaproline	HMDB
Thiaproline	HMDB
Thiazolidine-4-carboxylic acid	HMDB
Heparegen	HMDB
Norgamem	HMDB
Thiazolidine-4-carboxylic acid, sodium salt	HMDB
Thiazolidine-4-carboxylic acid, (R)-isomer	HMDB
Thioproline	MeSH

Chemical Formula

C₄H₇NO₂S

Average Molecular Mass

133.169 g/mol

Monoisotopic Mass

133.020 g/mol

CAS Registry Number

34592-47-7

IUPAC Name

(4R)-1,3-thiazolidine-4-carboxylic acid

Traditional Name

(4R)-1,3-thiazolidine-4-carboxylic acid

SMILES

[H][C@]1(CSCN1)C(O)=O

InChI Identifier

InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1

InChI Key

DZLNHFMRPBPULJ-VKHMYHEASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Thiazolidine
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Thioether
Hemithioaminal
Dialkylthioether
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Amine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

thiazolidinemonocarboxylic acid (CHEBI:45171 )
thioproline (CHEBI:45171 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	84 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-2.7	ChemAxon
logS	-0.2	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
pKa (Strongest Basic)	7.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	30.82 m³·mol⁻¹	ChemAxon
Polarizability	12.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-2900000000-4c7415eb5213815fcf90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-9800000000-4d42ab7305bc5b6c53d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08g0-9000000000-0543dfbddb2254f46d26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-3900000000-584ea9d5a453dff96c8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zgi-9600000000-89fbcd989a3bde6ecc27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f89-9200000000-d8bc6a99fc8c3eaccb40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1900000000-6f425206faeb84c62457	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00m0-9700000000-037376d41eb70f14feb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-4a3724c597ca7d7c8e17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-6103f78feab98bdf47a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-dba40d2fe895aa552397	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-76da8cad1ce59915d0f6	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum