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Human Metabolome Database Version 2.5
Showing metabocard for Alpha-Pinene-oxide (HMDB03667)
Legend: enzyme field
| Version | 2.5 | ||||||||||||||||||
| Creation Date | 2006-08-13 03:52:10 | ||||||||||||||||||
| Update Date | 2009-05-25 15:09:01 | ||||||||||||||||||
| Accession Number | HMDB03667 | ||||||||||||||||||
| Secondary Accession Numbers | HMDB06291 | ||||||||||||||||||
| Common Name | Alpha-Pinene-oxide | ||||||||||||||||||
| 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) | ||||||||||||||||||
| Synonyms |
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| Chemical IUPAC Name | 2,3-epoxypinane | ||||||||||||||||||
| Chemical Formula | C10H16O | ||||||||||||||||||
| Chemical Structure |  |
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| Chemical Taxonomy |
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| Average Molecular Weight | 152.233 | ||||||||||||||||||
| Monoisotopic Molecular Weight | 152.120117 | ||||||||||||||||||
| Isomeric SMILES | CC1(C)C2CC3OC3(C)C1C2 | ||||||||||||||||||
| Canonical SMILES | CC1(C)C2CC3OC3(C)C1C2 | ||||||||||||||||||
| KEGG Compound ID | C02759  |
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| BioCyc ID | ALPHA-PINENE-OXIDE |
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| BiGG ID | 40512 |
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| Wikipedia Link | Not Available | ||||||||||||||||||
| NuGOwiki Link | HMDB03667 |
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| Metagene Link | HMDB03667 |
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| METLIN ID | 6974 |
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| PubChem Compound | 91508 |
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| PubChem Substance | 699112 |
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| ChEBI ID | 29060 |
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| CAS Registry Number | 1686-14-2 | ||||||||||||||||||
| InChI Identifier | InChI=1/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3 | ||||||||||||||||||
| Synthesis Reference | Ding, Zongbiao; Lu, Wencong; Wang, Quanrui; Tao, Fenggang; Hu, Jianliang; Yang, Yuqing. Process for the preparation of a-epoxypinane with Na percarbonate as reagent. Faming Zhuanli Shenqing Gongkai Shuomingshu (2003), 6 pp. | ||||||||||||||||||
| Melting Point (Experimental) | Not Available | ||||||||||||||||||
| Experimental Water Solubility | Not Available Source: PhysProp | ||||||||||||||||||
| Predicted Water Solubility | 2.056 mg/mL [Predicted by HMP]; 0.0855 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS | ||||||||||||||||||
| Physiological Charge | 0 | ||||||||||||||||||
| State | Solid | ||||||||||||||||||
| Experimental LogP/Hydrophobicity | 2.01 Source: PhysProp | ||||||||||||||||||
| Predicted LogP/Hydrophobicity | 5.38 [JOELib]; 2.77 [Predicted by ALOGPS] Calculated using ALOGPS | ||||||||||||||||||
| Material Safety Data Sheet (MSDS) | |||||||||||||||||||
| MOL File | Show |
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| SDF File | Show |
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| PDB File | Show |
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| 2D Structure | |||||||||||||||||||
| 3D Structure | |||||||||||||||||||
| Experimental PDB ID | Not Available | ||||||||||||||||||
| Experimental 1H NMR Spectrum | Not Available | ||||||||||||||||||
| Experimental 13C NMR Spectrum | Not Available | ||||||||||||||||||
| Experimental 13C HSQC Spectrum | Not Available | ||||||||||||||||||
| Predicted 1H NMR Spectrum |
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| Predicted 13C NMR Spectrum |
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| Mass Spectrum | Not Available | ||||||||||||||||||
| Simplified TOCSY Spectrum | Not Available | ||||||||||||||||||
| BMRB Spectrum | Not Available | ||||||||||||||||||
| Cellular Location |
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| Biofluid Location | Not Available | ||||||||||||||||||
| Tissue Location |
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| Concentrations (Normal) | Not Available | ||||||||||||||||||
| Concentrations (Abnormal) | Not Available | ||||||||||||||||||
| Associated Disorders | Not Available | ||||||||||||||||||
| OMIM ID | Not Available | ||||||||||||||||||
| Pathways | Not Available | ||||||||||||||||||
| General References |
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