| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:24 UTC |
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| Update date | 2019-11-26 03:17:33 UTC |
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| Primary ID | FDB019502 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-Oxododecanoic acid glycerides |
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| Description | 3-Oxododecanoic acid glycerides belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 3-Oxododecanoic acid glycerides is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Oxododecanoic acid glycerides is a mild and fatty tasting compound. 3-Oxododecanoic acid glycerides has been detected, but not quantified in, milk and milk products. This could make 3-oxododecanoic acid glycerides a potential biomarker for the consumption of these foods. |
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| CAS Number | 128362-26-5 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3-Oxododecanoate glycerides | Generator | | 3-Oxododecanoic acid glyceride | HMDB | | FEMA 3768 | HMDB | | Glycerol 3-oxododecanoate | HMDB | | Propane-1,2,3-triol 3-oxododecanoic acid | Generator |
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| Predicted Properties | |
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| Chemical Formula | C15H29O6 |
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| IUPAC name | propane-1,2,3-triol 3-oxododecanoate |
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| InChI Identifier | InChI=1S/C12H22O3.C3H8O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15;4-1-3(6)2-5/h2-10H2,1H3,(H,14,15);3-6H,1-2H2/p-1 |
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| InChI Key | CVKKYCUFKRXUJN-UHFFFAOYSA-M |
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| Isomeric SMILES | OCC(O)CO.CCCCCCCCCC(=O)CC([O-])=O |
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| Average Molecular Weight | 305.3872 |
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| Monoisotopic Molecular Weight | 305.19641366 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Keto acids and derivatives |
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| Sub Class | Medium-chain keto acids and derivatives |
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| Direct Parent | Medium-chain keto acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Medium-chain keto acid
- Beta-keto acid
- 1,3-dicarbonyl compound
- Sugar alcohol
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Polyol
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic anion
- Aliphatic acyclic compound
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| Molecular Framework | Not Available |
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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 | | 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 | Not Available | |
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| Melting Point | Not Available | |
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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 | Not Available | |
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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 | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 3-Oxododecanoic acid glycerides, TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0q4u-9280000000-1487e8921bcecbde6458 | 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 | splash10-0a4i-0009000000-f7f48450f521e88fb078 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0009000000-f7f48450f521e88fb078 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0009000000-f7f48450f521e88fb078 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-a3c0fe3e0f407964eb6b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0009000000-a3c0fe3e0f407964eb6b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0009000000-a3c0fe3e0f407964eb6b | 2016-08-03 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 30777371 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 25080123 |
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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 | HMDB39847 |
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| CRC / DFC (Dictionary of Food Compounds) ID | MBJ56-U:MBK43-T |
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| EAFUS ID | 2846 |
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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 | rw1038181 |
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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 | | Flavor | Citations |
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| mild |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | fatty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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