| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:15:20 UTC |
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| Update date | 2019-11-26 03:19:36 UTC |
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| Primary ID | FDB020902 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 25-Methyl-21-tritriacontene-1,9,11-triol |
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| Description | 25-Methyl-21-tritriacontene-1,9,11-triol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a significant number of articles have been published on 25-Methyl-21-tritriacontene-1,9,11-triol. |
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| CAS Number | 151454-19-2 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C34H68O3 |
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| IUPAC name | (21E)-25-methyltritriacont-21-ene-1,9,11-triol |
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| InChI Identifier | InChI=1S/C34H68O3/c1-3-4-5-6-16-21-26-32(2)27-22-17-12-10-8-7-9-11-13-18-23-28-33(36)31-34(37)29-24-19-14-15-20-25-30-35/h12,17,32-37H,3-11,13-16,18-31H2,1-2H3/b17-12+ |
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| InChI Key | BOYBJOZTRHQFNM-SFQUDFHCSA-N |
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| Isomeric SMILES | CCCCCCCCC(C)CC\C=C\CCCCCCCCCC(O)CC(O)CCCCCCCCO |
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| Average Molecular Weight | 524.9019 |
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| Monoisotopic Molecular Weight | 524.516846042 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six 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 alcohols |
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| Direct Parent | Fatty alcohols |
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| Alternative Parents | |
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| Substituents | - Fatty alcohol
- Secondary alcohol
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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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 | 25-Methyl-21-tritriacontene-1,9,11-triol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-6936130000-eae6a8ecf93d0e82d26b | Spectrum | | Predicted GC-MS | 25-Methyl-21-tritriacontene-1,9,11-triol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uki-9323186000-fc2479a335d974c96b12 | 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 | splash10-0a4r-0100590000-8c097271deb959c587fd | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-4906750000-d3fd9759c3640cdd275d | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052g-9544200000-7db2ea6320b0b14a5ac7 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000290000-56aaa8c59a4bd29a0c4d | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05fr-0707590000-ea2f10187f7ecf933f97 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006y-4907010000-089acd39bf50ad00210b | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a70-2101290000-4e0dde8976bceb9f3454 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0adi-9201120000-424437e975f651b94b32 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9011000000-78c8951dd9c3a776968a | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000090000-e11534456618cf8a723f | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0101190000-10bdb4e3c5e3c6c35eab | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052g-4114920000-7a5b9b50b788ca9085da | 2021-09-22 | 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 | HMDB41032 |
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| CRC / DFC (Dictionary of Food Compounds) ID | NGH17-T:NGH17-T |
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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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