| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:57 UTC |
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| Update date | 2020-02-24 19:11:01 UTC |
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| Primary ID | FDB003804 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | Methyl-beta-hydroxybutyrate |
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| Description | Methyl 3-hydroxybutyrate belongs to beta hydroxy acids and derivatives class of compounds. Those are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Thus, methyl 3-hydroxybutyrate is considered to be a fatty ester lipid molecule. Methyl 3-hydroxybutyrate is soluble (in water) and an extremely weak acidic compound (based on its pKa). Methyl 3-hydroxybutyrate has a mild and apple taste. |
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| CAS Number | 1487-49-6 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C5H10O3 |
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| IUPAC name | methyl 3-hydroxybutanoate |
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| InChI Identifier | InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3 |
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| InChI Key | LDLDJEAVRNAEBW-UHFFFAOYSA-N |
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| Isomeric SMILES | COC(=O)CC(C)O |
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| Average Molecular Weight | 118.132 |
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| Monoisotopic Molecular Weight | 118.062994182 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Hydroxy acids and derivatives |
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| Sub Class | Beta hydroxy acids and derivatives |
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| Direct Parent | Beta hydroxy acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Beta-hydroxy acid
- Fatty acid ester
- Fatty acid methyl ester
- Fatty acyl
- Methyl ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Disposition | Source: Biological location: |
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| Process | Naturally occurring process: |
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| Role | 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 | Methyl-beta-hydroxybutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4m-9100000000-2f53e310d610a36eff16 | Spectrum | | Predicted GC-MS | Methyl-beta-hydroxybutyrate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01dr-9700000000-e543ec98a0ab1fa58984 | Spectrum | | Predicted GC-MS | Methyl-beta-hydroxybutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Methyl-beta-hydroxybutyrate, 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 | splash10-0uxr-6900000000-df35618c412788fdc69d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uxr-9800000000-86c03303a8df11e0a271 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-356911e4438c7dd9e4c4 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-8900000000-8a402c7e64d202f2270f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014r-9300000000-baf775ea49882d9b2d92 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aou-9000000000-873dae99ae32c366c200 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01bc-9700000000-2c841182fb5aaaca7a2c | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-ab3ea65814aa8c7caef9 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-9000000000-a5d5f906b7f123185fdb | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0v4j-9300000000-86207f8d43d38a3db0d7 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-fdcff6401d1c8167512b | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9000000000-541d7073aa951b0b2d42 | 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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | METHYL-BETA-HYDROXYBUTYRATE |
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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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