| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2020-04-03 16:30:44 UTC |
|---|
| Update date | 2020-04-03 16:30:45 UTC |
|---|
| Primary ID | FDB098106 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | 13-Methylmyristic acid |
|---|
| Description | 13-Methylmyristic acid, also known as iso-C15 or 13-methyl-tetradecansaeure, 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. 13-Methylmyristic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| 13-Methyl tetradecanoic acid | ChEBI | | 13-Methyl-tetradecansaeure | ChEBI | | 13-MTD | ChEBI | | 15:0 Iso | ChEBI | | I-15:0 | ChEBI | | I-C15:0 | ChEBI | | Iso-C15 | ChEBI | | Iso-C15:0 | ChEBI | | Isopentadecylic acid | ChEBI | | 13-Methyl tetradecanoate | Generator | | Isopentadecylate | Generator | | 13-Methylmyristate | Generator | | 13-Methylmyristic acid | ChEBI | | Isopentadecanoate | Generator | | Isopentadecanoic acid | PhytoBank | | Subtilopentadecanoic acid | PhytoBank | | FA(i-15:0) | PhytoBank |
|
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C15H30O2 |
|---|
| IUPAC name | 13-methyltetradecanoic acid |
|---|
| InChI Identifier | InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17) |
|---|
| InChI Key | ZOCYQVNGROEVLU-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CC(C)CCCCCCCCCCCC(O)=O |
|---|
| Average Molecular Weight | 242.3975 |
|---|
| Monoisotopic Molecular Weight | 242.224580204 |
|---|
| Classification |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Fatty Acyls |
|---|
| Sub Class | Fatty acids and conjugates |
|---|
| Direct Parent | Long-chain fatty acids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Long-chain 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
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
| Ontology | No ontology term |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
|---|
| Physical state | Not Available | |
|---|
| Physical Description | Not Available | |
|---|
| Mass Composition | Not Available | |
|---|
| Melting Point | Not Available | |
|---|
| Boiling Point | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental pKa | Not Available | |
|---|
| Isoelectric point | Not Available | |
|---|
| Charge | Not Available | |
|---|
| Optical Rotation | Not Available | |
|---|
| Spectroscopic UV Data | Not Available | |
|---|
| Density | Not Available | |
|---|
| Refractive Index | Not Available | |
|---|
|
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | 13-Methylmyristic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9600000000-a718ed235f2631063da8 | Spectrum | | Predicted GC-MS | 13-Methylmyristic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-009g-9320000000-6a18eca59cfac93266a6 | Spectrum | | Predicted GC-MS | 13-Methylmyristic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 13-Methylmyristic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9710000000-e3d7a1db60fb66bff22e | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0090000000-d7b6b48ef4c331d95ffd | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-00ks-9110000000-f8193f5742236c576546 | 2021-09-20 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0190000000-cca32e42a47e4b696f39 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6s-5940000000-950ebd059677b7af6c41 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9400000000-4308827b5d89a05c4536 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0190000000-214214f0712a28c66f80 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006y-1390000000-f61a6f9acd473642362d | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9410000000-e06e5492b24b5354ab88 | 2017-10-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-054o-9550000000-98c55c104aed0a745d59 | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-9100000000-87a8de746318939dfa31 | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-2eb615c00de79998c7ec | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0090000000-38dfb1258573b0d6c7ff | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006x-0090000000-9f1b3b56d33c0058b2b5 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9410000000-454d1761d4f34777e667 | 2021-09-25 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | Not Available |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
