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 23:32:44 UTC |
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Update Date | 2022-03-07 02:55:41 UTC |
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HMDB ID | HMDB0038260 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Geranyl 2-methylpropanoate |
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Description | Geranyl 2-methylpropanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Geranyl 2-methylpropanoate. |
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Structure | CC(C)C(=O)OC\C=C(\C)CCC=C(C)C InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9- |
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Synonyms | Value | Source |
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Geranyl 2-methylpropanoic acid | Generator | (2Z)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate | HMDB | (e)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate | HMDB | (e)-3,7-Dimethyl-2,6-octadienyl isobutyrate | HMDB | 3,7-Dimethyl-2,6-octadienyl estertrans-isobutyric acid | HMDB | 3,7-Dimethyl-2,6-octadienyl isobutyrate | HMDB | 3,7-Dimethyl-isobutyratetrans-2,6-octadien-1-ol | HMDB | FEMA 2513 | HMDB | Geranyl isobutanoate | HMDB | Geranyl isobutyrate | HMDB | Isobutyric acid, (e)-3,7-dimethyl-2,6-octadienyl ester | HMDB | Neryl iso-butyrate | HMDB | trans-3,7-Dimethyl-2,6-octadien-1-yl 2-methylpropanoate | HMDB | trans-3,7-Dimethyl-2,6-octadien-1-yl isobutyrate | HMDB | trans-3-7-Dimethyl-2,6-octadienyl isobutyrate | HMDB |
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Chemical Formula | C14H24O2 |
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Average Molecular Weight | 224.3392 |
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Monoisotopic Molecular Weight | 224.177630012 |
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IUPAC Name | (2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate |
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Traditional Name | (2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate |
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CAS Registry Number | 2345-26-8 |
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SMILES | CC(C)C(=O)OC\C=C(\C)CCC=C(C)C |
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InChI Identifier | InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9- |
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InChI Key | OGJYXQFXLSCKTP-LCYFTJDESA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohol esters |
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Direct Parent | Fatty alcohol esters |
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Alternative Parents | |
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Substituents | - Fatty alcohol ester
- Monoterpenoid
- Acyclic monoterpenoid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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Experimental GC-MS | GC-MS Spectrum - Geranyl 2-methylpropanoate EI-B (Non-derivatized) | splash10-00kf-9000000000-0700f13d233209c71240 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Geranyl 2-methylpropanoate EI-B (Non-derivatized) | splash10-00kf-9000000000-0700f13d233209c71240 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Geranyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-060c-9600000000-7f06f0c8f704297a2252 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Geranyl 2-methylpropanoate 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 - Geranyl 2-methylpropanoate 10V, Positive-QTOF | splash10-004r-5960000000-c502ff66d158fef06e10 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 20V, Positive-QTOF | splash10-0079-9700000000-0d017f45ec9d2963c408 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 40V, Positive-QTOF | splash10-0l6u-9100000000-bf77b3a738104af1a749 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 10V, Negative-QTOF | splash10-00di-4390000000-7a2e101210236d3bfe52 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 20V, Negative-QTOF | splash10-000i-9210000000-c47be3ffdaeface126fa | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 40V, Negative-QTOF | splash10-00kr-9300000000-fc4e4d815d184495937d | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 10V, Positive-QTOF | splash10-001i-9500000000-bc8437cb303f27665e14 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 20V, Positive-QTOF | splash10-001i-9100000000-7db5669238fb2bc13f4f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 40V, Positive-QTOF | splash10-00kf-9000000000-2f21f004481ea0ee4641 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 10V, Negative-QTOF | splash10-000i-9120000000-27970c1e919f3dd3bce4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 20V, Negative-QTOF | splash10-000i-9000000000-bccbee48d9a9e42cb5a1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 40V, Negative-QTOF | splash10-0079-9000000000-8b9184596e574eb4a17c | 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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