| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:37 UTC |
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| Update date | 2019-11-26 02:58:18 UTC |
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| Primary ID | FDB002996 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one |
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| Description | 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, 1-acetoxy-2-hydroxy-16-heptadecyn-4-one is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one. |
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| CAS Number | 24607-10-1 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C19H32O4 |
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| IUPAC name | 2-hydroxy-4-oxoheptadec-16-yn-1-yl acetate |
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| InChI Identifier | InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,19,22H,4-16H2,2H3 |
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| InChI Key | HZHSVQVECJXVRP-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(=O)OCC(O)CC(=O)CCCCCCCCCCCC#C |
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| Average Molecular Weight | 324.455 |
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| Monoisotopic Molecular Weight | 324.230059512 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. |
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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 alcohols |
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| Direct Parent | Long-chain fatty alcohols |
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| Alternative Parents | |
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| Substituents | - Long chain fatty alcohol
- Fatty alcohol ester
- Beta-hydroxy ketone
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Carboxylic acid derivative
- Acetylide
- Monocarboxylic acid or derivatives
- Organic oxide
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen 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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| 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 | 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-7590000000-07299c7d29481e47ce18 | Spectrum | | Predicted GC-MS | 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-009l-9422000000-e1469971e9f3fb80c17c | Spectrum | | Predicted GC-MS | 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one, 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 | splash10-056r-2189000000-58f9051baf1571183bff | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0691-1491000000-f0730b8c7e35c5e1605b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0lxx-9870000000-abd3cd366c2b44db6958 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ab9-9145000000-c55dafccadbe0a6246b2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9120000000-21b51e531401591869c1 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9010000000-82d7e8bea04a42e14925 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9101000000-d37090e5992819591c02 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-7091000000-9d5a33657879e173dfe2 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a59-9250000000-b5de2e70c05d79954b2d | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ar9-1293000000-70d024e7923f46093f0f | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05tv-8980000000-05f3430036ce7514526f | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9300000000-185e03daad1d6bf5334f | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 5142913 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 6710762 |
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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 | HMDB31007 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CPV11-Z:CPV12-A |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | AVOCADYNONE-ACETATE |
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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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| 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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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