| Record Information |
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| Version | 1.0 |
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| Creation Date | 2018-06-25 21:49:52 UTC |
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| Update Date | 2020-03-13 17:33:32 UTC |
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| MCDB ID | BMDB0062089 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | (+)-12-Methyltetradecanoic acid |
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| Description | (+)-12-Methyltetradecanoic acid, also known as 12-methyl-tetradecansaeure or 12-mta, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms (+)-12-Methyltetradecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 12-Methyl myristic acid | ChEBI | | 12-Methyl-tetradecanoic acid | ChEBI | | 12-Methyl-tetradecansaeure | ChEBI | | 12-Methyltetradecansaeure | ChEBI | | 12-MTA | ChEBI | | 15:0 Anteiso | ChEBI | | 15:0Ai | ChEBI | | a15:0 | ChEBI | | AC15:0 | ChEBI | | Anteiso-15:0 | ChEBI | | Anteiso-C15 | ChEBI | | Anteiso-C15:0 | ChEBI | | Anteisopentadecanoic acid | ChEBI | | Aseanostatin P5 | ChEBI | | C15:0Ai | ChEBI | | Sarcinic acid | ChEBI | | 12-Methyl myristate | Generator | | 12-Methyl-tetradecanoate | Generator | | Anteisopentadecanoate | Generator | | Sarcinate | Generator | | 12-Methyltetradecanoate | Generator | | (+)-12-Methyl myristate | Generator | | 12-MTA CPD | MeSH | | Aseanostatin P5, (S)-isomer | MeSH | | (+)-12-Methyltetradecanoate | Generator |
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| Chemical Formula | C15H30O2 |
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| Average Molecular Weight | 242.403 |
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| Monoisotopic Molecular Weight | 242.224580206 |
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| IUPAC Name | 12-methyltetradecanoic acid |
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| Traditional Name | 12-methyltetradecanoic acid |
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| CAS Registry Number | 5502-94-3 |
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| SMILES | CCC(C)CCCCCCCCCCC(O)=O |
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| InChI Identifier | InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17) |
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| InChI Key | XKLJLHAPJBUBNL-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 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 acids and conjugates |
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| Direct Parent | Long-chain fatty acids |
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| Alternative Parents | |
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| Substituents | - Long-chain fatty acid
- Methyl-branched fatty acid
- Branched fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| | Spectrum Type | Description | Splash Key | Deposition Date | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-054o-9600000000-078ea2c71c09cb57a007 | 2017-09-20 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0190000000-2e966eb6696dd7db90fe | 2017-10-06 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004j-5940000000-cad501772f5577361436 | 2017-10-06 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9300000000-bd158e50c19fc4a199aa | 2017-10-06 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0190000000-214214f0712a28c66f80 | 2017-10-06 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006y-1390000000-50fbc9f58bc34b6dac39 | 2017-10-06 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9410000000-2799202bdf52e4ee6651 | 2017-10-06 | View Spectrum |
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| Concentrations |
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| Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details |
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| External Links |
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| HMDB ID | HMDB0062084 |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | Not Available |
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| KEGG Compound ID | C16665 |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | 21672 |
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| PDB ID | Not Available |
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| ChEBI ID | 39251 |
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| References |
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| Synthesis Reference | Not Available |
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| Material Safety Data Sheet (MSDS) | Not Available |
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| General References | - GARTON GA: THE COMPOSITION AND BIOSYNTHESIS OF MILK LIPIDS. J Lipid Res. 1963 Jul;4:237-54. [PubMed:14168161 ]
- van Gastelen S, Antunes-Fernandes EC, Hettinga KA, Dijkstra J: Relationships between methane emission of Holstein Friesian dairy cows and fatty acids, volatile metabolites and non-volatile metabolites in milk. Animal. 2017 Sep;11(9):1539-1548. doi: 10.1017/S1751731117000295. Epub 2017 Feb 21. [PubMed:28219465 ]
- Glasser F, Ferlay A, Chilliard Y: Oilseed lipid supplements and fatty acid composition of cow milk: a meta-analysis. J Dairy Sci. 2008 Dec;91(12):4687-703. doi: 10.3168/jds.2008-0987. [PubMed:19038946 ]
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