Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:24 UTC |
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Update date | 2019-11-26 03:07:46 UTC |
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Primary ID | FDB012864 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Exaltolide |
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Description | Exaltolide belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Exaltolide is an animal, fruity, and musky tasting compound. Exaltolide has been detected, but not quantified in, a few different foods, such as fats and oils, green vegetables, and herbs and spices. This could make exaltolide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Exaltolide. |
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CAS Number | 106-02-5 |
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Structure | |
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Synonyms | Synonym | Source |
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1, 15-Pentadecanolide | HMDB | 1,15-Pentadecanolide | HMDB | 1-Oxa-2-cyclohexadecanone | HMDB | 15-Hydroxypentadecanoic acid lactone | HMDB | 15-Hydroxypentadecanoic acid, lactone | HMDB | 15-Pentadecanolactone | HMDB | 15-Pentadecanolide | HMDB | 2-Pentadecalone | HMDB | Cyclopentadecanolactone | HMDB | Cyclopentadecanolide | HMDB | FEMA 2840 | HMDB | Muskalactone | HMDB | Muskolactone | HMDB | Omega-pentadecalactone | HMDB | Oxacyclohexadecan-2-one, 9ci, 8ci | HMDB | Pentadecalactone | HMDB | Pentadecan-15-olide | HMDB | pentadecano-15-Lactone | HMDB | Pentadecanoic acid, 15-hydroxy-, .xi.-lactone | HMDB | Pentadecanoic acid, 15-hydroxy-, laquo xiraquo -lactone | HMDB | Pentadecanolactone | HMDB | Pentadecanolide | HMDB | Pentalide | HMDB | Thibetolide | HMDB, MeSH | Exaltolide | MeSH | Oxacyclohexadecan-2-one, 9CI, 8CI | db_source | Pentadecano-15-lactone | biospider | Pentadecanoic acid, 15-hydroxy-, «xi»-lactone | biospider |
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Predicted Properties | |
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Chemical Formula | C15H28O2 |
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IUPAC name | 1-oxacyclohexadecan-2-one |
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InChI Identifier | InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2 |
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InChI Key | FKUPPRZPSYCDRS-UHFFFAOYSA-N |
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Isomeric SMILES | O=C1CCCCCCCCCCCCCCO1 |
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Average Molecular Weight | 240.3816 |
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Monoisotopic Molecular Weight | 240.20893014 |
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Classification |
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Description | Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolides and analogues |
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Sub Class | Not Available |
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Direct Parent | Macrolides and analogues |
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Alternative Parents | |
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Substituents | - Macrolide
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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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 11.74%; O 13.31% | DFC |
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Melting Point | Mp 52-53° | DFC |
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Boiling Point | Bp15 176° | DFC |
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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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GC-MS | Exaltolide, non-derivatized, GC-MS Spectrum | splash10-052f-9100000000-d4c22e0ccf95d372054e | Spectrum | GC-MS | Exaltolide, non-derivatized, GC-MS Spectrum | splash10-052f-9100000000-d4c22e0ccf95d372054e | Spectrum | Predicted GC-MS | Exaltolide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-0090000000-308276be736186cc9f94 | Spectrum | Predicted GC-MS | Exaltolide, 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 | splash10-0006-0490000000-6663c537ec811fb8ba56 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0005-0910000000-c8c0a59ec30b2cc18dfc | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06ul-4900000000-edc5e93c39c5fe470bd7 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0190000000-bc538d2fb05e4f2fe79d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-3940000000-76ff715d4068f37a2514 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0btc-9620000000-8e2107e053967b8d1d5e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0090000000-3f9e25812f30795677b3 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0090000000-9a0ecaa6dfb339ebff10 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dl-0090000000-a75a98d450890265130e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-de675520f7b1f27c2caa | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0090000000-de675520f7b1f27c2caa | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0090000000-11f881de4466be14f174 | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 205386 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 235414 |
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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 | HMDB34455 |
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CRC / DFC (Dictionary of Food Compounds) ID | HJM36-E:HMN94-U |
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EAFUS ID | 2892 |
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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 | rw1004211 |
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SuperScent ID | 235414 |
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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 | Flavor | Citations |
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musky |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| musk |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| animal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| powdery |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| natural |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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