Record Information |
---|
Version | 2.0 |
---|
Creation Date | 2012-05-31 14:23:59 -0600 |
---|
Update Date | 2015-06-03 17:19:10 -0600 |
---|
Secondary Accession Numbers | |
---|
Identification |
---|
Name: | 2-(S-Glutathionyl)acetyl chloride |
---|
Description | 2-(s-glutathionyl)acetyl chloride belongs to the class of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. (inferred from compound structure) |
---|
Structure | |
---|
Synonyms: | - (2S)-2-amino-5-(2R)-1-(carboxymethylamino)-3-(2-chloro-2-Oxoethyl)sulfanyl-1-oxopropan-2-ylamino-5-oxopentanoate
- (2S)-2-amino-5-(2R)-1-(carboxymethylamino)-3-(2-chloro-2-oxoethyl)sulfanyl-1-oxopropan-2-ylamino-5-oxopentanoic acid
- (2S)-2-amino-5-(2R)-1-(carboxymethylamino)-3-(2-chloro-2-Oxoethyl)sulphanyl-1-oxopropan-2-ylamino-5-oxopentanoate
- (2S)-2-amino-5-(2R)-1-(carboxymethylamino)-3-(2-chloro-2-Oxoethyl)sulphanyl-1-oxopropan-2-ylamino-5-oxopentanoic acid
- L-g-Glutamyl-S-(2-chloro-2-oxoethyl)-L-cysteinylglycine
- L-gamma-Glutamyl-S-(2-chloro-2-oxoethyl)-L-cysteinylglycine
- L-γ-Glutamyl-S-(2-chloro-2-oxoethyl)-L-cysteinylglycine
|
---|
Chemical Formula: | C12H18ClN3O7S |
---|
Weight: | Average: 383.805 Monoisotopic: 383.055398342 |
---|
InChI Key: | QUWRSBQWJGCKIV-BQBZGAKWSA-N |
---|
InChI: | InChI=1S/C12H18ClN3O7S/c13-8(17)5-24-4-7(11(21)15-3-10(19)20)16-9(18)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7-/m0/s1 |
---|
CAS number: | Not Available |
---|
IUPAC Name: | (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-chloro-2-oxoethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid |
---|
Traditional IUPAC Name: | C12H18clN3O7S |
---|
SMILES: | [H][C@](N)(CCC(O)=N[C@@]([H])(CSCC(Cl)=O)C(O)=NCC(O)=O)C(O)=O |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Dihydrofurans |
---|
Sub Class | Furanones |
---|
Direct Parent | Butenolides |
---|
Alternative Parents | |
---|
Substituents | - 2-furanone
- Dicarboxylic acid or derivatives
- Enol ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Chloroalkene
- Vinyl chloride
- Vinyl halide
- Haloalkene
- Carbonyl group
- Organohalogen compound
- Organochloride
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | |
---|
Physical Properties |
---|
State: | Not Available |
---|
Charge: | -3 |
---|
Melting point: | Not Available |
---|
Experimental Properties: | |
---|
Predicted Properties | |
---|
Biological Properties |
---|
Cellular Locations: | Cytoplasm |
---|
Reactions: | |
---|
SMPDB Pathways: | |
---|
KEGG Pathways: | Not Available |
---|
EcoCyc Pathways: | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
Spectra |
---|
Spectra: | Spectrum Type | Description | Splash Key | |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-052u-8029000000-324c56f17994090f48eb | View in MoNA |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive | splash10-0a4i-4310279000-9c4fc8665e7da781e314 | View in MoNA |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | View in JSpectraViewer |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_3_2) - 70eV, Positive | Not Available | View in JSpectraViewer |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_4_7) - 70eV, Positive | Not Available | View in JSpectraViewer |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS ("2-(S-Glutathionyl)acetyl chloride,2TBDMS,#3" TMS) - 70eV, Positive | Not Available | View in JSpectraViewer |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0g5i-2159000000-39febf94c6c5a174f114 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9782000000-f948d78248213c9398f6 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9530000000-8fe6fe1aea8b1b1e7c48 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-06si-1319000000-6f9b6df89090f7f53b9d | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-3923000000-90175f07c7cd3d67709e | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0596-5900000000-1475da48240fd5656f33 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0039000000-d760339369cddc0464fa | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001s-2933000000-56c257ec3a56dc94ada0 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-9510000000-72c153ea79ce99841cda | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05fr-0192000000-187c7a023576f60034e0 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ac3-1890000000-9c8da758934152c4b3e1 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-5900000000-7731c5a92bff6f55f910 | View in MoNA |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
|
---|
References |
---|
References: | - Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
|
---|
Synthesis Reference: | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
Links |
---|
External Links: | |
---|