Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 22:27:26 UTC |
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Update Date | 2022-03-07 02:55:14 UTC |
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HMDB ID | HMDB0037218 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Guaiol acetate |
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Description | Guaiol acetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Guaiol acetate. |
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Structure | CC1CCC2=C1CC(CCC2C)C(C)(C)OC(C)=O InChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3 |
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Synonyms | Value | Source |
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Guaiol acetic acid | Generator | Guai-1(5)-en-11-ol, acetate | HMDB | Guaiac acetate | HMDB | Guaijol, acetate | HMDB | Guaiol, acetate | HMDB | Guaiyl acetate | HMDB | 2-(3,8-Dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetic acid | Generator |
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Chemical Formula | C17H28O2 |
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Average Molecular Weight | 264.403 |
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Monoisotopic Molecular Weight | 264.20893014 |
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IUPAC Name | 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate |
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Traditional Name | 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate |
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CAS Registry Number | 134-28-1 |
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SMILES | CC1CCC2=C1CC(CCC2C)C(C)(C)OC(C)=O |
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InChI Identifier | InChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3 |
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InChI Key | DRFSOBZVMGLICQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Guaiol acetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-01w4-4940000000-92f440dd12c1e186e2ef | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Guaiol acetate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaiol acetate 10V, Positive-QTOF | splash10-014i-0090000000-14468d5bd440f815d8b5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaiol acetate 20V, Positive-QTOF | splash10-0ck9-1590000000-debc730cd1b469917042 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaiol acetate 40V, Positive-QTOF | splash10-0h2k-5930000000-b750e31d13289ce4af59 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaiol acetate 10V, Negative-QTOF | splash10-03di-0090000000-40b86d0fa572c7b8dabd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaiol acetate 20V, Negative-QTOF | splash10-0229-2090000000-223794231a9ddfed46bf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaiol acetate 40V, Negative-QTOF | splash10-0a4i-5490000000-a18152cc83d6a6449273 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaiol acetate 10V, Positive-QTOF | splash10-0aor-0590000000-a789a29abc64af747f4a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaiol acetate 20V, Positive-QTOF | splash10-0ab9-5960000000-c26d0574450eaeb4cfa7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaiol acetate 40V, Positive-QTOF | splash10-002f-9300000000-c4de14bb42ffd21baa55 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaiol acetate 10V, Negative-QTOF | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaiol acetate 20V, Negative-QTOF | splash10-03di-2090000000-83b9a256d6b562217092 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaiol acetate 40V, Negative-QTOF | splash10-08fs-3970000000-b5f8ad805dc42706dc62 | 2021-09-24 | Wishart Lab | View Spectrum |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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