| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:47:35 UTC |
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| Update Date | 2016-11-09 01:22:35 UTC |
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| Accession Number | CHEM042022 |
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| Identification |
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| Common Name | 4-hydroxy-2-nonenal-[L-Cys] conjugate |
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| Class | Small Molecule |
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| Description | 4-hydroxy-2-nonenal-[l-cys] conjugate is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 4-hydroxy-2-nonenal-[l-cys] conjugate can be found in a number of food items such as ginkgo nuts, sweet orange, taro, and black crowberry, which makes 4-hydroxy-2-nonenal-[l-cys] conjugate a potential biomarker for the consumption of these food products. |
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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-Hydroxy-2-nonenal-[L-cys] conjugic acid | Generator |
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| Chemical Formula | C12H20NO4S |
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| Average Molecular Mass | 274.360 g/mol |
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| Monoisotopic Mass | 274.111 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | {1-carboxylato-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl}azaniumyl |
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| Traditional Name | {1-carboxylato-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl}ammonio |
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| SMILES | CCCCCC(O)C(CC=O)SCC([N+])C([O-])=O |
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| InChI Identifier | InChI=1S/C12H21NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h7,9-11,15H,2-6,8H2,1H3,(H,16,17)/q+1/p-1 |
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| InChI Key | XJUXNVLIARNBIH-UHFFFAOYSA-M |
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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
- Thia fatty acid
- Hydroxy fatty acid
- Fatty acyl
- Fatty acid
- Alpha-hydrogen aldehyde
- Secondary alcohol
- Carboxylic acid salt
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organic zwitterion
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aldehyde
- Alcohol
- 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1390000000-438b9d740f72fb58671d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0079-4930000000-f84fdc65cbd8b7e6c047 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000f-9200000000-eb8f75742f7c9135358e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-1290000000-5ea8ffbb0c40b55c6584 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9210000000-43aaecd701be2c3cbc34 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9200000000-475b49c21aa0600f8867 | 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 | Not Available |
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| FooDB ID | FDB030497 |
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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 | Not Available |
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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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