Record Information |
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Version | 1.0 |
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Creation date | 2011-05-11 20:51:21 UTC |
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Update date | 2015-07-21 06:56:30 UTC |
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Primary ID | FDB021838 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (+)-cis-Linalool 3,7-oxide |
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Description | Linalool oxide III belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Based on a literature review very few articles have been published on Linalool oxide III. |
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CAS Number | 24048-52-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H18O2 |
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IUPAC name | (3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol |
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InChI Identifier | InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m1/s1 |
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InChI Key | BCTBAGTXFYWYMW-SCZZXKLOSA-N |
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Isomeric SMILES | CC1(C)O[C@](C)(CC[C@H]1O)C=C |
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Average Molecular Weight | 170.2487 |
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Monoisotopic Molecular Weight | 170.13067982 |
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Classification |
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Description | Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxanes |
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Sub Class | Not Available |
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Direct Parent | Oxanes |
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Alternative Parents | |
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Substituents | - Oxane
- Secondary alcohol
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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Ontology | No ontology term |
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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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GC-MS | cis-Linalool 3,7-oxide, non-derivatized, GC-MS Spectrum | splash10-05mo-9000000000-3a05e06520c8a15bdc8e | Spectrum | GC-MS | cis-Linalool 3,7-oxide, non-derivatized, GC-MS Spectrum | splash10-05mo-9000000000-3a05e06520c8a15bdc8e | Spectrum | GC-MS | cis-Linalool 3,7-oxide, non-derivatized, GC-MS Spectrum | splash10-05mo-9000000000-3a05e06520c8a15bdc8e | Spectrum | GC-MS | cis-Linalool 3,7-oxide, non-derivatized, GC-MS Spectrum | splash10-05mo-9000000000-3a05e06520c8a15bdc8e | Spectrum | Predicted GC-MS | cis-Linalool 3,7-oxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-9200000000-82ac429313d987d6c643 | Spectrum | Predicted GC-MS | cis-Linalool 3,7-oxide, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00or-9820000000-9743b7c8b441a54d7e37 | Spectrum | Predicted GC-MS | cis-Linalool 3,7-oxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | cis-Linalool 3,7-oxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | cis-Linalool 3,7-oxide, 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 | splash10-00di-1900000000-29474fe8b3469cd48e46 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fzj-9300000000-f9e53e3dfd65a3a6384a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9000000000-98e55609634a1fb23009 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-f0d1fd0e93e87f5acf7b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-5900000000-bc4af17a4a0738b07e24 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-2e474e829b518ba4736a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-efbd93a1a83feefc94df | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-066r-7900000000-27d740975abbc5dd710f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066r-9700000000-d018480f2e7db05adc2a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00y0-9600000000-7b6fa02aa6435b837897 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9100000000-18150662edbd1892e3cf | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fr6-9000000000-d919d901703fa2e6b26e | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4933976 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 6428574 |
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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 | HMDB41630 |
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CRC / DFC (Dictionary of Food Compounds) ID | JMV80-X:LJO70-M |
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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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