| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-09-30 22:38:31 UTC |
|---|
| Update Date | 2020-06-04 19:28:09 UTC |
|---|
| BMDB ID | BMDB0000910 |
|---|
| Secondary Accession Numbers | |
|---|
| Metabolite Identification |
|---|
| Common Name | Tridecanoic acid |
|---|
| Description | Tridecanoic acid, also known as N-tridecanoate or C13:0, 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. Tridecanoic acid exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. Tridecanoic acid is a potentially toxic compound. |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| C13:0 | ChEBI | | N-TRIDECANOIC ACID | ChEBI | | N-Tridecoic acid | ChEBI | | Tridecylic acid | ChEBI | | N-TRIDECANOate | Generator | | N-Tridecoate | Generator | | Tridecylate | Generator | | Tridecanoate | Generator | | (S)-2-Aminotridecanoate | HMDB | | (S)-2-Aminotridecanoic acid | HMDB | | 2S-amino-Tridecanoate | HMDB | | 2S-amino-Tridecanoic acid | HMDB |
|
|---|
| Chemical Formula | C13H26O2 |
|---|
| Average Molecular Weight | 214.3443 |
|---|
| Monoisotopic Molecular Weight | 214.193280076 |
|---|
| IUPAC Name | tridecanoic acid |
|---|
| Traditional Name | tridecanoic acid |
|---|
| CAS Registry Number | 638-53-9 |
|---|
| SMILES | CCCCCCCCCCCCC(O)=O |
|---|
| InChI Identifier | InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15) |
|---|
| InChI Key | SZHOJFHSIKHZHA-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| 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
- Straight chain 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 |
|---|
| Status | Detected and Quantified |
|---|
| Origin | |
|---|
| Biofunction | Not Available |
|---|
| Application | Not Available |
|---|
| Cellular locations | - Adiposome
- Cell membrane
- Cytoplasm
- Membrane
|
|---|
| Physical Properties |
|---|
| State | Solid |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | 44.5 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 0.033 mg/mL | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| Biological Properties |
|---|
| Cellular Locations | - Adiposome
- Cell membrane
- Cytoplasm
- Membrane
|
|---|
| Biospecimen Locations | |
|---|
| Pathways | |
|---|
| Normal Concentrations |
|---|
| |
| Milk | Detected and Quantified | 0.284 +/- 0.003 uM | Not Specified | Not Specified | Normal | | details | | Milk | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Milk | Detected and Quantified | 0.388 +/- 0.002 uM | Not Specified | Not Specified | Normal | | details | | Milk | Detected and Quantified | 0.415 +/- 0.012 uM | Not Specified | Not Specified | Normal | | details | | Milk | Detected and Quantified | 0.351 +/- 0.012 uM | Not Specified | Not Specified | Normal | | details | | Milk | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Milk | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Milk | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
|
|---|
| Abnormal Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| HMDB ID | HMDB0000910 |
|---|
| DrugBank ID | DB02448 |
|---|
| Phenol Explorer Compound ID | Not Available |
|---|
| FooDB ID | FDB010409 |
|---|
| KNApSAcK ID | C00007422 |
|---|
| Chemspider ID | 12013 |
|---|
| KEGG Compound ID | C17076 |
|---|
| BioCyc ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| Wikipedia Link | Tridecylic acid |
|---|
| METLIN ID | 5866 |
|---|
| PubChem Compound | 12530 |
|---|
| PDB ID | Not Available |
|---|
| ChEBI ID | 45919 |
|---|
| References |
|---|
| Synthesis Reference | Kehoe, Lawrence J.; Schell, Raymond A. n-Heptanoic and n-tridecanoic acids from olefins, carbon monoxide and water. Ger. Offen. (1970), 17 pp. |
|---|
| Material Safety Data Sheet (MSDS) | Not Available |
|---|
| General References | - Jensen RG: The composition of bovine milk lipids: January 1995 to December 2000. J Dairy Sci. 2002 Feb;85(2):295-350. doi: 10.3168/jds.S0022-0302(02)74079-4. [PubMed:11913692 ]
- GARTON GA: THE COMPOSITION AND BIOSYNTHESIS OF MILK LIPIDS. J Lipid Res. 1963 Jul;4:237-54. [PubMed:14168161 ]
- Keenan TW, Morre DJ, Olson DE, Yunghans WN, Patton S: Biochemical and morphological comparison of plasma membrane and milk fat globule membrane from bovine mammary gland. J Cell Biol. 1970 Jan;44(1):80-93. [PubMed:5409465 ]
- 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 ]
|
|---|
