| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:04:36 UTC |
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| Update date | 2019-08-01 18:42:11 UTC |
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| Primary ID | FDB000535 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | (S)C(S)S-S-Methylcysteine sulfoxide |
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| Description | S-Methylcysteine sulfoxide belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). S-Methylcysteine sulfoxide has been detected, but not quantified in, several different foods, such as cabbages (Brassica oleracea var. capitata), garden onions (Allium cepa), soft-necked garlics (Allium sativum L. var. sativum), and white cabbages (Brassica oleracea L. var. capitata L. f. alba DC.). This could make S-methylcysteine sulfoxide a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on S-Methylcysteine sulfoxide. |
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| CAS Number | 32726-14-0 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Not Available | Not Available |
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| Predicted Properties | Not Available |
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| Chemical Formula | C4H9NO3S |
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| IUPAC name | |
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| InChI Identifier | InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) |
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| InChI Key | ZZLHPCSGGOGHFW-UHFFFAOYSA-N |
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| Isomeric SMILES | CS(=O)CC(N)C(O)=O |
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| Average Molecular Weight | 151.184 |
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| Monoisotopic Molecular Weight | 151.030313849 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). |
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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 | Alpha amino acids |
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| Alternative Parents | |
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| Substituents | - Alpha-amino acid
- Sulfoxide
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Sulfinyl compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Primary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Carbonyl group
- Amine
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 31.78%; H 6.00%; N 9.26%; O 31.75%; S 21.21% | DFC |
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| Melting Point | Mp 163° dec. | DFC |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | [a]D +204 (c, 0.4 in H2O) | DFC |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | Not Available |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 74136 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 82142 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB29432 |
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| CRC / DFC (Dictionary of Food Compounds) ID | BDH53-E:BDH60-E |
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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 | Not Available |
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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 | Not Available |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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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 | Not Available |
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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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