| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:36 UTC |
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| Update date | 2019-11-26 02:58:18 UTC |
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| Primary ID | FDB002994 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-Methyl-5-pentyl-2-furanundecanoic acid |
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| Description | 3-Methyl-5-pentyl-2-furanundecanoic acid 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. Based on a literature review a significant number of articles have been published on 3-Methyl-5-pentyl-2-furanundecanoic acid. |
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| CAS Number | 57818-37-8 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3-Methyl-5-pentyl-2-furanundecanoate | Generator | | F5 acid | HMDB | | F5 Furan fatty acid | HMDB | | MonoMe(11,5) | HMDB | | 11-(3-Methyl-5-pentylfuran-2-yl)-undecanoate | Generator | | F5 Acid | db_source |
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| Predicted Properties | |
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| Chemical Formula | C21H36O3 |
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| IUPAC name | 11-(3-methyl-5-pentylfuran-2-yl)undecanoic acid |
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| InChI Identifier | InChI=1S/C21H36O3/c1-3-4-11-14-19-17-18(2)20(24-19)15-12-9-7-5-6-8-10-13-16-21(22)23/h17H,3-16H2,1-2H3,(H,22,23) |
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| InChI Key | QDTBMEGPXZUECM-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCC1=CC(C)=C(CCCCCCCCCCC(O)=O)O1 |
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| Average Molecular Weight | 336.5087 |
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| Monoisotopic Molecular Weight | 336.266445018 |
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| Classification |
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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
- Furanoid fatty acid
- Heterocyclic fatty acid
- Furan
- Heteroaromatic compound
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Source: Biological location: |
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| Process | Naturally occurring process: |
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| Role | Industrial application: Biological role: |
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| Physico-Chemical Properties - Experimental |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 74.95%; H 10.78%; O 14.26% | DFC |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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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 | 3-Methyl-5-pentyl-2-furanundecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-4390000000-56ff0bd328bac78c4591 | Spectrum | | Predicted GC-MS | 3-Methyl-5-pentyl-2-furanundecanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0096-8494000000-ae4a1225e5e196849102 | Spectrum | | Predicted GC-MS | 3-Methyl-5-pentyl-2-furanundecanoic 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 | splash10-00kr-0129000000-9352f0465a5b910a2c7d | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-102c-5963000000-f1e573117c7c6686c7c0 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9830000000-a26f0461fc3d93e349ba | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0019000000-353225c580b04740690f | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000l-2598000000-b3614320f3e5427e351c | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9750000000-2e3a853e046827869a6c | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gbi-0319000000-0d8b17479754db05d646 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uxr-6649000000-bd78ff2d8d826de06822 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9300000000-1d89d3510afabae2013c | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-05ec7832d75f9dc7e9d7 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-0139000000-5f9c4349d6beb5680d35 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01oy-5950000000-404792621a0294c29a6e | Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 9231983 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 11056824 |
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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 | HMDB31005 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CPT70-G:CPT70-G |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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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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