| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 21:33:28 UTC |
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| Update date | 2019-11-26 03:22:15 UTC |
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| Primary ID | FDB031312 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | ω-hydroxylaurate |
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| Description | ω-hydroxylaurate, also known as ω-hydroxylauric acid or 12-hydroxydodecanoic acid, belongs to medium-chain hydroxy acids and derivatives class of compounds. Those are hydroxy acids with a 6 to 12 carbon atoms long side chain. ω-hydroxylaurate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). ω-hydroxylaurate can be found in a number of food items such as hedge mustard, lichee, pecan nut, and java plum, which makes ω-hydroxylaurate a potential biomarker for the consumption of these food products. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Not Available | Not Available |
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| Predicted Properties | |
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| Chemical Formula | C12H23O3 |
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| IUPAC name | 12-hydroxydodecanoate |
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| InChI Identifier | InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1 |
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| InChI Key | ZDHCZVWCTKTBRY-UHFFFAOYSA-M |
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| Isomeric SMILES | OCCCCCCCCCCCC([O-])=O |
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| Average Molecular Weight | 215.314 |
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| Monoisotopic Molecular Weight | 215.165268181 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy 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 | Hydroxy acids and derivatives |
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| Sub Class | Medium-chain hydroxy acids and derivatives |
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| Direct Parent | Medium-chain hydroxy acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Medium-chain hydroxy acid
- Medium-chain fatty acid
- Hydroxy fatty acid
- Straight chain fatty acid
- Fatty acyl
- Fatty acid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- Organic anion
- 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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| Ontology | No ontology term |
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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 | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kb-0930000000-0b23d328e8b1a20dd3cd | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0910000000-9a41add9ea7982ac232c | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fr5-3900000000-5233f452d3fd035c0ed2 | 2019-02-23 | 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 | 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 | 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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| 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 | 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 | |
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