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 17:50:09 UTC |
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Update Date | 2022-03-07 02:53:22 UTC |
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HMDB ID | HMDB0032502 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Santalyl phenylacetate |
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Description | Santalyl phenylacetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Santalyl phenylacetate. |
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Structure | C\C(COC(=O)CC1=CC=CC=C1)=C\CCC1(C)C2CCC(C2)C1=C InChI=1S/C23H30O2/c1-17(16-25-22(24)14-19-9-5-4-6-10-19)8-7-13-23(3)18(2)20-11-12-21(23)15-20/h4-6,8-10,20-21H,2,7,11-16H2,1,3H3/b17-8- |
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Synonyms | Value | Source |
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Santalyl phenylacetic acid | Generator | (2Z)-2-Methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl 2-phenylacetic acid | HMDB |
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Chemical Formula | C23H30O2 |
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Average Molecular Weight | 338.4831 |
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Monoisotopic Molecular Weight | 338.224580204 |
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IUPAC Name | (2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl 2-phenylacetate |
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Traditional Name | (2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl 2-phenylacetate |
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CAS Registry Number | 1323-75-7 |
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SMILES | C\C(COC(=O)CC1=CC=CC=C1)=C\CCC1(C)C2CCC(C2)C1=C |
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InChI Identifier | InChI=1S/C23H30O2/c1-17(16-25-22(24)14-19-9-5-4-6-10-19)8-7-13-23(3)18(2)20-11-12-21(23)15-20/h4-6,8-10,20-21H,2,7,11-16H2,1,3H3/b17-8- |
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InChI Key | FIZFZQIBGCHOJY-IUXPMGMMSA-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
- Benzenoid
- Monocyclic benzene moiety
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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 - Santalyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9200000000-0fcd18b162baff0411b1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Santalyl phenylacetate 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 - Santalyl phenylacetate 10V, Positive-QTOF | splash10-0fri-2968000000-ffd02a194acd40bb2d1c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 20V, Positive-QTOF | splash10-0gb9-3930000000-4d6144f2b35d2208108b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 40V, Positive-QTOF | splash10-014l-9600000000-8bcc9eaab602cd9e856f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 10V, Negative-QTOF | splash10-00kr-1719000000-21fb2689fca1a05d9b63 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 20V, Negative-QTOF | splash10-014r-2922000000-fe20a33e53bc4bc2d925 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 40V, Negative-QTOF | splash10-014u-5910000000-5ec58fcf3b96a5764cae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 10V, Negative-QTOF | splash10-000i-4039000000-4ff70e5180b65947d753 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 20V, Negative-QTOF | splash10-000f-9343000000-c0335c978cec13505e4f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 40V, Negative-QTOF | splash10-0006-9221000000-cc4379814c90c64c6e47 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 10V, Positive-QTOF | splash10-000l-3913000000-eb695c278e444995e4e2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 20V, Positive-QTOF | splash10-0077-8912000000-9487ab2d9067201b0bf0 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Santalyl phenylacetate 40V, Positive-QTOF | splash10-0006-9100000000-b0f7bc63b2fd328a9c62 | 2021-09-25 | 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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