Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:01 UTC |
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Update date | 2019-11-26 03:06:16 UTC |
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Primary ID | FDB012149 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Falcarindiol |
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Description | Falcarindiol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on Falcarindiol. |
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CAS Number | 55297-87-5 |
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Structure | |
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Synonyms | Synonym | Source |
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1,9-Heptadecadiene-4,6-diyne-3,8-diol | HMDB | Falcalindiol | HMDB | Heptadeca-1,9-diene-4,6-diyne-3,8-diol | HMDB | Falcarindiol | MeSH |
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Predicted Properties | |
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Chemical Formula | C17H24O2 |
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IUPAC name | (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol |
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InChI Identifier | InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10- |
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InChI Key | QWCNQXNAFCBLLV-UVTDQMKNSA-N |
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Isomeric SMILES | CCCCCCC\C=C/C(O)C#CC#CC(O)C=C |
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Average Molecular Weight | 260.3713 |
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Monoisotopic Molecular Weight | 260.177630012 |
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Classification |
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Description | Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 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 alcohols |
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Direct Parent | Long-chain fatty alcohols |
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Alternative Parents | |
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Substituents | - Long chain fatty alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- 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: 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 78.42%; H 9.29%; O 12.29% | 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 | [a]D +204.8 (c, 1 in CHCl3) | DFC |
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Spectroscopic UV Data | 258 (e 200) (Et2O) (Berdy) | DFC |
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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 | Falcarindiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-055f-8590000000-56423103ca86a49288f2 | Spectrum | Predicted GC-MS | Falcarindiol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00p0-9017000000-7ea5d1af5ad50dc9ccb5 | Spectrum | Predicted GC-MS | Falcarindiol, 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 | splash10-03di-0190000000-987c5e9a9baa4f4944aa | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0btc-5940000000-d7d928df501704ad3375 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-054o-9400000000-403409c87071f01c0efa | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0290000000-70a8b549b50bdf8d2c27 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-2690000000-83f6a37d0058a883319c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056r-9730000000-b14922a82630538c30f9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-056c723703ca0de32945 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-3490000000-ec3c9d3f585ae66bf474 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-008j-3900000000-318bbf640f23c7f5a9f9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-2690000000-622e606c86199cb9f3e3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00tf-5940000000-954594ef83442f8b3874 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9800000000-f0cf7c3b69f30938173a | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4476194 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C08449 |
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Pubchem Compound ID | 5317309 |
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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 | HMDB33941 |
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CRC / DFC (Dictionary of Food Compounds) ID | BGS99-U:HDR52-P |
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EAFUS ID | Not Available |
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Dr. Duke ID | FALCARINDIOL|(+)-FALCARINDIOL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00001283 |
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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 | |
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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 | Flavor | Citations |
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bitter |
- Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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