| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:22:59 UTC |
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| Update date | 2015-07-21 06:57:28 UTC |
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| Primary ID | FDB022994 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Trimethyltridecanoic acid |
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| Description | Trimethyltridecanoic acid is the presumed breakdown product of the beta-oxidation of pristanic acid. Trimethyltridecanoic acid is a normal dietary constituent and has been reported to be present in human milk. Whether it's apparent accumulation in some patients with peroxisomal disease is secondary to the large increase in pristanic acid concentration in those individuals or whether its presence is indicative of their inability to oxidise this fatty acid is not known. (PMID: 2452737, Eur J Pediatr. 1988 Feb;147(2):143-7.) [HMDB] |
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| CAS Number | 10339-73-8 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C16H32O2 |
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| IUPAC name | 4,8,12-trimethyltridecanoic acid |
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| InChI Identifier | InChI=1S/C16H32O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(17)18/h13-15H,5-12H2,1-4H3,(H,17,18) |
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| InChI Key | FUYCAQNCWDAOLQ-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)CCCC(C)CCCC(C)CCC(O)=O |
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| Average Molecular Weight | 256.4241 |
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| Monoisotopic Molecular Weight | 256.240230268 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Sesquiterpenoids |
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| Direct Parent | Sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Sesquiterpenoid
- Farsesane sesquiterpenoid
- Long-chain fatty acid
- Branched fatty acid
- Methyl-branched fatty acid
- Fatty acyl
- Fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- 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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| Disposition | Route of exposure: Biological location: Source: |
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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 | |
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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 | Trimethyltridecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-8920000000-41b7b38ce4f193e1a139 | Spectrum | | Predicted GC-MS | Trimethyltridecanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03ki-9421000000-9dc22fa5171f54b71280 | Spectrum | | Predicted GC-MS | Trimethyltridecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | 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 | splash10-000i-0290000000-170b0027924ef8889e91 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bti-5960000000-f230a955d5461f660483 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-9500000000-0d78f53cb4b8c94a8c27 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-f3b31442140c2dcaa3e6 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-1090000000-5596a27b853f3785687b | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9320000000-ebbd1844d8e16baacc79 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-4e97984e77112e036261 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1090000000-a8a2d9872bfee66767cf | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0lyc-4940000000-090ff8dc3df8a6885766 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4r-4390000000-3f4038949bebc3123c62 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0c10-9300000000-7e8fef2fc60fc89e4056 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-3b2e3bf66f74ae25f86e | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 133527 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 151503 |
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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 | HMDB02396 |
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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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| 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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