Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:26:24 UTC |
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Update date | 2018-05-28 18:36:14 UTC |
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Primary ID | FDB023213 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | alpha-Pinene-oxide |
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Description | Alpha-pinene oxide is cheap monoterpene, which is important compound for the fragnance industry. Biocatalytic method is used to convert monoterpenes into terpenoids. The biotransformation of alpha-pinene oxide using resting cells of Pseudomonas fluorescens NCIMB 11671 produces isonovalal (cis-2-methyl-5-isopropylhexa-2,5-dienal), which is a fragrance. However, this biotransformation has technical problems including the following: alpha-pinene oxide undergoes autoxidation in water and light; it is hydrophobic and relatively toxic to the biocatalyst; and it suffers from product inhibition. the influence of other terpene byproducts on the flux of alpha-pinene oxide was investigated and found to decrease the flux into the organic phase by up to 10%. (PMID: 16321051) [HMDB] |
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CAS Number | 1686-14-2 |
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Structure | |
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Synonyms | Synonym | Source |
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2,7,7-Trimethyl-3-oxatricyclo[4.1.1.0(2,4)]octane | ChEBI | 2-Pinene oxide | ChEBI | alpha-Pinene epoxide | ChEBI | a-Pinene epoxide | Generator | Α-pinene epoxide | Generator | a-Pinene-oxide | Generator | Α-pinene-oxide | Generator | 2,3-Epoxy-pinane | HMDB | 2,3-Epoxypinane | HMDB | alpha-Pinene 2,3-oxide | HMDB | alpha-Pinene oxide | HMDB | Pinene oxide | HMDB | alpha-Pinane oxide | HMDB | a-Pinene oxide | HMDB | Α-pinene oxide | HMDB | alpha-Pinene-oxide | ChEBI | α-pinene epoxide | Generator | α-pinene-oxide | Generator |
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Predicted Properties | |
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Chemical Formula | C10H16O |
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IUPAC name | 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane |
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InChI Identifier | InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3 |
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InChI Key | NQFUSWIGRKFAHK-UHFFFAOYSA-N |
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Isomeric SMILES | CC12OC1CC1CC2C1(C)C |
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Average Molecular Weight | 152.2334 |
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Monoisotopic Molecular Weight | 152.120115134 |
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Classification |
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Description | Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Pinane monoterpenoid
- Oxepane
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- 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 | |
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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 | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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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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GC-MS | alpha-Pinene-oxide, non-derivatized, GC-MS Spectrum | splash10-05no-9100000000-b3f5d40881aacbcfaa8f | Spectrum | GC-MS | alpha-Pinene-oxide, non-derivatized, GC-MS Spectrum | splash10-05no-9100000000-b3f5d40881aacbcfaa8f | Spectrum | Predicted GC-MS | alpha-Pinene-oxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udr-2900000000-548c439400b8d47562ba | Spectrum | Predicted GC-MS | alpha-Pinene-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 | splash10-0udi-0900000000-ddcfc606959a7449e960 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udr-0900000000-27f4a921f802509eb89f | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f79-2900000000-96c60378c19c652815ce | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-a7f6744a94ae77e3c616 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-1ba7af232da08250f6ec | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f79-0900000000-67cce55b83b305c5fec0 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0900000000-0d7f2c31f0ee3340d4f0 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0900000000-6705d62712650e316358 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gbi-0900000000-dce7b28402aa61559ccc | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-c373c9eea3cebf186f53 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-c373c9eea3cebf186f53 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0900000000-c373c9eea3cebf186f53 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 82629 |
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ChEMBL ID | CHEMBL274511 |
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KEGG Compound ID | C02759 |
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Pubchem Compound ID | 91508 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 29060 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB03667 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | 40512 |
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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 | show |
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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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