| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:47:33 UTC |
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| Update Date | 2016-11-09 01:22:35 UTC |
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| Accession Number | CHEM042021 |
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| Identification |
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| Common Name | 4-hydroxy-2-nonenal-[Cys-Gly] conjugate |
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| Class | Small Molecule |
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| Description | 4-hydroxy-2-nonenal-[cys-gly] conjugate is a member of the class of compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. 4-hydroxy-2-nonenal-[cys-gly] conjugate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 4-hydroxy-2-nonenal-[cys-gly] conjugate can be found in a number of food items such as persian lime, silver linden, black raspberry, and nutmeg, which makes 4-hydroxy-2-nonenal-[cys-gly] 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-[cys-gly] conjugic acid | Generator |
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| Chemical Formula | C14H23N2O5S |
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| Average Molecular Mass | 331.410 g/mol |
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| Monoisotopic Mass | 331.133 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | {1-[(carboxylatomethyl)carbamoyl]-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl}azaniumyl |
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| Traditional Name | [1-(carboxylatomethylcarbamoyl)-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl]ammonio |
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| SMILES | CCCCCC(O)C(CC=O)SCC([N+])C(=O)NCC([O-])=O |
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| InChI Identifier | InChI=1S/C14H24N2O5S/c1-2-3-4-5-11(18)12(6-7-17)22-9-10(15)14(21)16-8-13(19)20/h7,10-12,18H,2-6,8-9H2,1H3,(H,16,21)(H,19,20)/q+1/p-1 |
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| InChI Key | XLGVEZUMGDAHMH-UHFFFAOYSA-M |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen 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-alpha amino acids |
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| Alternative Parents | |
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| Substituents | - N-acyl-alpha-amino acid
- Cysteine or derivatives
- Alpha-hydrogen aldehyde
- Carboxamide group
- Carboxylic acid salt
- Secondary alcohol
- Secondary carboxylic acid amide
- Dialkylthioether
- Carboxylic acid
- Sulfenyl compound
- Thioether
- Monocarboxylic acid or derivatives
- Organic oxide
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organic zwitterion
- Aldehyde
- Alcohol
- Carbonyl group
- Organic salt
- Hydrocarbon derivative
- Organopnictogen 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00si-7295000000-bf5bfe3b59ef77d36f25 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dl-9000000000-758dd6b299133ccdd5c6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00fr-9100000000-2a5e6680d4aa592be2d2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014j-0869000000-e7d599b36d49e322bb27 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-007c-3930000000-7b80fe6e92368d55df87 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006x-9300000000-0f2ffb44460ae054a942 | 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 | FDB030496 |
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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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