Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 18:19:09 UTC |
---|
Update Date | 2021-09-26 23:13:42 UTC |
---|
HMDB ID | HMDB0257382 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | S-(2-Chloroethyl)cysteine |
---|
Description | 2-amino-3-[(2-chloroethyl)sulfanyl]propanoic acid belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-amino-3-[(2-chloroethyl)sulfanyl]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). S-(2-chloroethyl)cysteine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically S-(2-Chloroethyl)cysteine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | InChI=1S/C5H10ClNO2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,7H2,(H,8,9) |
---|
Synonyms | Value | Source |
---|
2-Amino-3-[(2-chloroethyl)sulfanyl]propanoate | Generator | 2-Amino-3-[(2-chloroethyl)sulphanyl]propanoate | Generator | 2-Amino-3-[(2-chloroethyl)sulphanyl]propanoic acid | Generator | S-(2-Chloroethyl)-DL-cysteine | MeSH |
|
---|
Chemical Formula | C5H10ClNO2S |
---|
Average Molecular Weight | 183.65 |
---|
Monoisotopic Molecular Weight | 183.0120774 |
---|
IUPAC Name | 2-amino-3-[(2-chloroethyl)sulfanyl]propanoic acid |
---|
Traditional Name | 2-amino-3-[(2-chloroethyl)sulfanyl]propanoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | NC(CSCCCl)C(O)=O |
---|
InChI Identifier | InChI=1S/C5H10ClNO2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,7H2,(H,8,9) |
---|
InChI Key | STIGFNKEUDOLLO-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | Cysteine and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Cysteine or derivatives
- Alpha-amino acid
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Thioether
- Sulfenyl compound
- Dialkylthioether
- Alkyl chloride
- Hydrocarbon derivative
- Organic oxide
- Primary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organopnictogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Carbonyl group
- Amine
- Organic nitrogen compound
- Alkyl halide
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
S-(2-Chloroethyl)cysteine,2TMS,isomer #1 | C[Si](C)(C)NC(CSCCCl)C(=O)O[Si](C)(C)C | 1683.1 | Semi standard non polar | 33892256 | S-(2-Chloroethyl)cysteine,2TMS,isomer #1 | C[Si](C)(C)NC(CSCCCl)C(=O)O[Si](C)(C)C | 1669.3 | Standard non polar | 33892256 | S-(2-Chloroethyl)cysteine,2TMS,isomer #1 | C[Si](C)(C)NC(CSCCCl)C(=O)O[Si](C)(C)C | 1971.9 | Standard polar | 33892256 | S-(2-Chloroethyl)cysteine,2TMS,isomer #2 | C[Si](C)(C)N(C(CSCCCl)C(=O)O)[Si](C)(C)C | 1841.0 | Semi standard non polar | 33892256 | S-(2-Chloroethyl)cysteine,2TMS,isomer #2 | C[Si](C)(C)N(C(CSCCCl)C(=O)O)[Si](C)(C)C | 1744.2 | Standard non polar | 33892256 | S-(2-Chloroethyl)cysteine,2TMS,isomer #2 | C[Si](C)(C)N(C(CSCCCl)C(=O)O)[Si](C)(C)C | 2199.5 | Standard polar | 33892256 | S-(2-Chloroethyl)cysteine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CSCCCl)N([Si](C)(C)C)[Si](C)(C)C | 1853.4 | Semi standard non polar | 33892256 | S-(2-Chloroethyl)cysteine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CSCCCl)N([Si](C)(C)C)[Si](C)(C)C | 1805.6 | Standard non polar | 33892256 | S-(2-Chloroethyl)cysteine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CSCCCl)N([Si](C)(C)C)[Si](C)(C)C | 1908.6 | Standard polar | 33892256 | S-(2-Chloroethyl)cysteine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(CSCCCl)C(=O)O[Si](C)(C)C(C)(C)C | 2147.1 | Semi standard non polar | 33892256 | S-(2-Chloroethyl)cysteine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(CSCCCl)C(=O)O[Si](C)(C)C(C)(C)C | 2104.5 | Standard non polar | 33892256 | S-(2-Chloroethyl)cysteine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(CSCCCl)C(=O)O[Si](C)(C)C(C)(C)C | 2187.7 | Standard polar | 33892256 | S-(2-Chloroethyl)cysteine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C(CSCCCl)C(=O)O)[Si](C)(C)C(C)(C)C | 2272.9 | Semi standard non polar | 33892256 | S-(2-Chloroethyl)cysteine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C(CSCCCl)C(=O)O)[Si](C)(C)C(C)(C)C | 2165.5 | Standard non polar | 33892256 | S-(2-Chloroethyl)cysteine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C(CSCCCl)C(=O)O)[Si](C)(C)C(C)(C)C | 2296.6 | Standard polar | 33892256 | S-(2-Chloroethyl)cysteine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CSCCCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2515.5 | Semi standard non polar | 33892256 | S-(2-Chloroethyl)cysteine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CSCCCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2426.7 | Standard non polar | 33892256 | S-(2-Chloroethyl)cysteine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CSCCCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2241.8 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - S-(2-Chloroethyl)cysteine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-96a130b3b13d49fefa2f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-(2-Chloroethyl)cysteine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-(2-Chloroethyl)cysteine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-(2-Chloroethyl)cysteine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-(2-Chloroethyl)cysteine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-(2-Chloroethyl)cysteine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum |
|
---|