| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2015-05-07 21:09:44 UTC |
|---|
| Update date | 2019-11-26 03:22:10 UTC |
|---|
| Primary ID | FDB031149 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | S-adenosyl-4-methylthio-2-oxobutanoate |
|---|
| Description | S-adenosyl-4-methylthio-2-oxobutanoic acid is a member of the class of compounds known as 5'-deoxy-5'-thionucleosides. 5'-deoxy-5'-thionucleosides are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group. S-adenosyl-4-methylthio-2-oxobutanoic acid is practically insoluble (in water) and a moderately acidic compound (based on its pKa). S-adenosyl-4-methylthio-2-oxobutanoic acid can be found in a number of food items such as hard wheat, chinese cabbage, cauliflower, and kai-lan, which makes S-adenosyl-4-methylthio-2-oxobutanoic acid a potential biomarker for the consumption of these food products. S-adenosyl-4-methylthio-2-oxobutanoic acid exists in E.coli (prokaryote) and yeast (eukaryote). |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C15H20N5O6S |
|---|
| IUPAC name | {[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfanium |
|---|
| InChI Identifier | InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27?/m1/s1 |
|---|
| InChI Key | UOKVQQMBGVMXPU-CJPDYEHRSA-O |
|---|
| Isomeric SMILES | C[S+](CCC(=O)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N |
|---|
| Average Molecular Weight | 398.414 |
|---|
| Monoisotopic Molecular Weight | 398.113429087 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Nucleosides, nucleotides, and analogues |
|---|
| Class | 5'-deoxyribonucleosides |
|---|
| Sub Class | 5'-deoxy-5'-thionucleosides |
|---|
| Direct Parent | 5'-deoxy-5'-thionucleosides |
|---|
| Alternative Parents | |
|---|
| Substituents | - 5'-deoxy-5'-thionucleoside
- N-glycosyl compound
- Glycosyl compound
- Pentose monosaccharide
- 6-aminopurine
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- Hydroxy fatty acid
- Thia fatty acid
- Alpha-keto acid
- N-substituted imidazole
- Keto acid
- Fatty acyl
- Monosaccharide
- Imidolactam
- Pyrimidine
- Alpha-hydroxy ketone
- Heteroaromatic compound
- Azole
- Imidazole
- Tetrahydrofuran
- Amino acid
- Ketone
- 1,2-diol
- Amino acid or derivatives
- Secondary alcohol
- Oxacycle
- Azacycle
- Carboxylic acid derivative
- Carboxylic acid
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxide
- Organopnictogen compound
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Primary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organic cation
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
| Ontology | No ontology term |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | Not Available |
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0904000000-1854da0ef2f564469fbf | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-facbde7ab625c6a72b7a | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-2900000000-6e11c0cb1f77f010c2c9 | 2019-02-23 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | Not Available |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
