Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:03 UTC |
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Update date | 2015-07-20 23:22:02 UTC |
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Primary ID | FDB015782 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Ambronide |
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Description | Ambronide belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Ambronide is a sweet, ambergris, and dry tasting compound. Based on a literature review very few articles have been published on Ambronide. |
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CAS Number | 6790-58-5 |
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Structure | |
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Synonyms | Synonym | Source |
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3a,6,6,9a-tetramethyldodecahydronaphtho[2,1-b]Furan | HMDB | 3a,6,6,9a-tetramethylperhydronaphtho[2,1-b]Furan | HMDB | Amberlyn | HMDB | Ambrox | HMDB, MeSH | Ambroxan | HMDB | Bicyclofarnesyl epoxide | HMDB | FEMA 3471 | HMDB | N-Epoxide | HMDB | Cetalox | MeSH, HMDB | 3a,6,6,9a-Tetramethyldodecahydronaphtho[2,1-b]furan | manual | 3a,6,6,9a-Tetramethylperhydronaphtho[2,1-b]furan | manual | Ambronide | db_source | n-Epoxide | db_source |
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Predicted Properties | |
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Chemical Formula | C16H28O |
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IUPAC name | 3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan |
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InChI Identifier | InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3 |
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InChI Key | YPZUZOLGGMJZJO-UHFFFAOYSA-N |
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Isomeric SMILES | CC12CCC3C(C)(C)CCCC3(C)C1CCO2 |
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Average Molecular Weight | 236.3929 |
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Monoisotopic Molecular Weight | 236.214015518 |
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Classification |
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Description | Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthofurans |
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Sub Class | Not Available |
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Direct Parent | Naphthofurans |
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Alternative Parents | |
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Substituents | - Naphthofuran
- Tetrahydrofuran
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | 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 81.29%; H 11.94%; O 6.77% | DFC |
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Melting Point | Mp 75-76° | DFC |
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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 -25 (c, 1 in CHCl3) (>99%ee) | DFC |
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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 | Ambronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0abc-1980000000-961f423746f16e1a8487 | Spectrum | Predicted GC-MS | Ambronide, 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-0190000000-66e290a225001c3370dd | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-4890000000-577b9c7413ce23d6ea90 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01c3-9210000000-09d649f017abd6551ef9 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-c1a07e4be64bd8b64bf8 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1090000000-fd46334f560f5bcbef9d | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pvr-3590000000-b9902237dac421473c9e | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-48ed6ce5150f09d5abc8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0090000000-48ed6ce5150f09d5abc8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0090000000-3211ff002bde01694a68 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090000000-005afc50d1e2d5e8dfd2 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00e9-4930000000-37b921c89ece8af99486 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9100000000-8f77859e80199997d61b | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 96437 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 107166 |
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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 | HMDB36831 |
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CRC / DFC (Dictionary of Food Compounds) ID | JWJ65-G:KHT76-S |
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EAFUS ID | 3646 |
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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 | rw1016071 |
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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 | Flavor | Citations |
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ambergris |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| old paper |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| labdanum |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| dry |
- 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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