| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:16 UTC |
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| Update date | 2019-11-26 03:10:03 UTC |
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| Primary ID | FDB014441 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | S-Acetyl dihydroasparagusic acid |
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| Description | S-Acetyl dihydroasparagusic acid belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. Based on a literature review a small amount of articles have been published on S-Acetyl dihydroasparagusic acid. |
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| CAS Number | 38146-83-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C6H10O3S2 |
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| IUPAC name | 3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid |
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| InChI Identifier | InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9) |
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| InChI Key | PXKKBEIPDBKGPW-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(=O)SCC(CS)C(O)=O |
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| Average Molecular Weight | 194.272 |
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| Monoisotopic Molecular Weight | 194.007135566 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acids and conjugates |
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| Direct Parent | Branched fatty acids |
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| Alternative Parents | |
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| Substituents | - Branched fatty acid
- Thiocarboxylic acid ester
- Carbothioic s-ester
- Alkylthiol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Thiocarboxylic acid or derivatives
- Sulfenyl compound
- Carbonyl group
- Organooxygen compound
- Organosulfur compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- 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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| Disposition | Route of exposure: Source: Biological location: |
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| Process | Naturally occurring process: |
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| Role | Industrial application: Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | S-Acetyl dihydroasparagusic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9600000000-1ac2e3d6b813b4779928 | Spectrum | | Predicted GC-MS | S-Acetyl dihydroasparagusic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-009f-9310000000-331a30b85cb97af289c1 | Spectrum | | Predicted GC-MS | S-Acetyl dihydroasparagusic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | S-Acetyl dihydroasparagusic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fr2-0900000000-dc88b1c73a1d052c22c0 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-016s-2900000000-810c630b92fea4340ceb | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9600000000-ad8cca977dfd54b5aed2 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ktf-2900000000-4ae88eb40fd21ff339a6 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fr6-3900000000-11489fcf3d7b98c96d58 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9200000000-93064053c9a6325c6e1e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0k96-1900000000-cff9da53aae2043f7e27 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uxr-3900000000-399bdc5f6781a480c5b0 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-745b74d6cb01a8606b81 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udj-1900000000-ab2050299e034ab945d5 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0g4i-9700000000-df9ae75ccb0aa9625cb5 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006w-9100000000-679fa1d77b6e5f63dafa | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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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 | HMDB35717 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JQR59-F:JQR80-F |
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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 | C00000306 |
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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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| 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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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