Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:18 UTC |
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Update date | 2019-11-26 02:57:16 UTC |
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Primary ID | FDB002281 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | N-Acetyl-L-cysteine |
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Description | Effective inhibitor of enzymic browning in foods [DFC]
N-Acetyl-L-cysteine is a pharmaceutical drug and nutritional supplement used primarily as a mucolytic agent and in the management of paracetamol (acetaminophen) overdose. Other uses include sulfate repletion in conditions, such as autism, where cysteine and related sulfur amino acids may be depleted. N-Acetyl-L-cysteine is a precursor in the formation of the antioxidant glutathione in the body. The thiol group confers antioxidant effects and is able to reduce free radicals. [Wikipedia]. |
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CAS Number | 616-91-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C5H9NO3S |
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IUPAC name | (2R)-2-acetamido-3-sulfanylpropanoic acid |
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InChI Identifier | InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1 |
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InChI Key | PWKSKIMOESPYIA-BYPYZUCNSA-N |
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Isomeric SMILES | CC(=O)N[C@@H](CS)C(O)=O |
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Average Molecular Weight | 163.195 |
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Monoisotopic Molecular Weight | 163.030313849 |
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Classification |
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Description | Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | N-acyl-L-alpha-amino acids |
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Alternative Parents | |
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Substituents | - N-acyl-l-alpha-amino acid
- Cysteine or derivatives
- Acetamide
- Carboxamide group
- Secondary carboxylic acid amide
- Alkylthiol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organopnictogen compound
- Organic oxide
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | N-Acetyl-L-cysteine, 3 TMS, GC-MS Spectrum | splash10-0i00-2970000000-d817070e3a42f5e63ec5 | Spectrum | GC-MS | N-Acetyl-L-cysteine, non-derivatized, GC-MS Spectrum | splash10-01ox-9000000000-192b8907b32f1e180c72 | Spectrum | GC-MS | N-Acetyl-L-cysteine, non-derivatized, GC-MS Spectrum | splash10-0i00-2970000000-d817070e3a42f5e63ec5 | Spectrum | Predicted GC-MS | N-Acetyl-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9300000000-13c710ac0e0547e1ec40 | Spectrum | Predicted GC-MS | N-Acetyl-L-cysteine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0100-9400000000-f5d15a7328f8eeae70fe | Spectrum | Predicted GC-MS | N-Acetyl-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-00di-0900000000-b0d92bfcc2536077a6fc | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-004i-9000000000-f305286cee84e6ae992b | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0a4l-9000000000-b10b4a2a6383336db871 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-056u-9100000000-dee19b6f8563eed2051a | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-00di-2900000000-193b1f4952acc2d05623 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-05i0-9800000000-f7137c548e759655c43b | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Positive | splash10-0a4i-9000000000-65dc0cf1be1f7faf55ae | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-e55a53ec6cd33256625c | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 0V, Positive | splash10-0229-1900000000-3e0a700d54f883459247 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Positive | splash10-0006-9000000000-218c3634602dff3b0ef7 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Positive | splash10-0a6r-9000000000-2f5a099f36fbc10b636b | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-001i-9000000000-139c43a5e4b22393c761 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-001i-9100000000-85cb2a9affac4a096836 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9000000000-cf25c215d3b2da99e302 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 0V, Positive | splash10-0229-3900000000-2b2f710043af50879a7a | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9100000000-a3a7de05cec65f647848 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-001i-9100000000-47a9c1939aac577c2793 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-001i-9100000000-be087caed53fbf56c467 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Positive | splash10-066r-9000000000-e49809cd4e6d92af0e53 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03k9-1900000000-1fd4ac48c9f822eb3500 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-6900000000-d0c51a69ac11096d05c3 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9200000000-218fead85424144539bd | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-2900000000-55d7f2c18d3e85caad05 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01zi-6900000000-ceec8ba29592de7e4362 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001l-9200000000-fca1bad01b5fff79588b | 2017-07-26 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 11540 |
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ChEMBL ID | CHEMBL600 |
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KEGG Compound ID | C06809 |
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Pubchem Compound ID | 12035 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 28939 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB06151 |
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HMDB ID | HMDB01890 |
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CRC / DFC (Dictionary of Food Compounds) ID | CJK78-F:CJK79-G |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | 1ZT |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Acetylcysteine |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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