| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 05:40:16 UTC |
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| Update Date | 2016-11-09 01:21:17 UTC |
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| Accession Number | CHEM035335 |
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| Identification |
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| Common Name | S-(3-Oxo-3-carboxy-n-propyl)cysteine |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 4-[(2-Amino-2-carboxyethyl)sulfanyl]-2-oxobutanoate | Generator, HMDB | | 4-[(2-Amino-2-carboxyethyl)sulphanyl]-2-oxobutanoate | Generator, HMDB | | 4-[(2-Amino-2-carboxyethyl)sulphanyl]-2-oxobutanoic acid | Generator, HMDB |
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| Chemical Formula | C7H11NO5S |
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| Average Molecular Mass | 221.231 g/mol |
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| Monoisotopic Mass | 221.036 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 4-[(2-amino-2-carboxyethyl)sulfanyl]-2-oxobutanoic acid |
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| Traditional Name | 4-[(2-amino-2-carboxyethyl)sulfanyl]-2-oxobutanoic acid |
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| SMILES | NC(CSCCC(=O)C(O)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C7H11NO5S/c8-4(6(10)11)3-14-2-1-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13) |
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| InChI Key | MXVUEJUCBIAFCN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| 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. |
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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 | Cysteine and derivatives |
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| Alternative Parents | |
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| Substituents | - Cysteine or derivatives
- Alpha-amino acid
- Thia fatty acid
- Short-chain keto acid
- Alpha-keto acid
- Dicarboxylic acid or derivatives
- Fatty acyl
- Keto acid
- Alpha-hydroxy ketone
- Amino acid
- Ketone
- Carboxylic acid
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organosulfur compound
- Primary amine
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Amine
- Organopnictogen compound
- Organic oxygen compound
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9300000000-e9794126d1d63b24ab18 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-00kb-5950000000-19a34d54353bc31be3ac | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0umr-3940000000-17b5586cde8bec0cd205 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fmi-6900000000-ee5a3c3e8f82a1ce514a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fml-9300000000-b2a6afc6f6cf4ea8960e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-2960000000-85bc1eb8473e6e40280a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fe0-6910000000-8cf772937c42a374c4ef | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-9200000000-1708838896dfb34dcf80 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0002135 |
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| FooDB ID | FDB022861 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 21252272 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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