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 23:32:41 UTC |
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Update Date | 2022-03-07 02:55:41 UTC |
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HMDB ID | HMDB0038259 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Neryl butyrate |
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Description | Geranyl butyrate is found in citrus. Geranyl butyrate is found in citrus peel oils, kumquat peel oil, celery leaves/stalks, tomato, yellow passion fruit, lavender oil and other essential oils. Geranyl butyrate is a flavouring agent. |
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Structure | CCCC(=O)OC\C=C(\C)CCC=C(C)C InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10- |
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Synonyms | Value | Source |
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Neryl butyric acid | Generator | (Z)-3,7-Dimethyl-2,6-octadienyl butanoate | HMDB | (Z)-3,7-Dimethyl-2,6-octadienyl butyrate | HMDB | 3,7-Dimethyl-2,6-octadienyl ester(Z)-butanoic acid | HMDB | 3,7-Dimethyl-2,6-octadienyl ester(Z)-butyric acid | HMDB | 3,7-Dimethyl-2,6-octadienyl esterz)-butanoic acid | HMDB | Butanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester | HMDB | Butanoic acid, (2Z)-3,7-dimethyl-2,6-octadienyl ester | HMDB | cis-3,7-Dimethyl-2,6-octadienyl butanoate | HMDB | FEMA 2774 | HMDB | Neryl butanoate | HMDB | Nonyl N-butyrate | HMDB | (Z)-3,7-Dimethyl-2,6-octadienyl butyric acid | Generator | Geranyl butyric acid | Generator |
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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 butanoate |
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Traditional Name | (2Z)-3,7-dimethylocta-2,6-dien-1-yl butanoate |
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CAS Registry Number | 999-40-6 |
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SMILES | CCCC(=O)OC\C=C(\C)CCC=C(C)C |
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InChI Identifier | InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10- |
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InChI Key | ZSBOMYJPSRFZAL-RAXLEYEMSA-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
- Fatty acid ester
- 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 | |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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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 - Neryl butyrate EI-B (Non-derivatized) | splash10-014l-9100000000-0bc04e3a6c520f0cfadd | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Neryl butyrate EI-B (Non-derivatized) | splash10-014l-9100000000-0bc04e3a6c520f0cfadd | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Neryl butyrate GC-MS (Non-derivatized) - 70eV, Positive | splash10-060c-9700000000-f17b16d0d76dc338c089 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Neryl butyrate 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 - Neryl butyrate 10V, Positive-QTOF | splash10-004r-5960000000-5b753b26564fadc84dd6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neryl butyrate 20V, Positive-QTOF | splash10-0079-9600000000-9746fc341340ae0eca4f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neryl butyrate 40V, Positive-QTOF | splash10-0gbc-9100000000-40e406f728e794d88c52 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neryl butyrate 10V, Negative-QTOF | splash10-00y0-9470000000-302dfcd1a756ed78a4d9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neryl butyrate 20V, Negative-QTOF | splash10-00kr-9200000000-50eeec28209003ce0bdd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neryl butyrate 40V, Negative-QTOF | splash10-00ko-9300000000-a79607bd760573fee44b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neryl butyrate 10V, Positive-QTOF | splash10-001i-9400000000-b75572ea773801a9bb22 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neryl butyrate 20V, Positive-QTOF | splash10-001i-9100000000-8e70f8f7070d443f5535 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neryl butyrate 40V, Positive-QTOF | splash10-0006-9100000000-1ee9f7115b0d598da89a | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neryl butyrate 10V, Negative-QTOF | splash10-00dr-8290000000-194292342db985cc328a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neryl butyrate 20V, Negative-QTOF | splash10-000i-9100000000-b6a318fb443d044e2e0e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neryl butyrate 40V, Negative-QTOF | splash10-014i-9000000000-9f2867696f737c8488c7 | 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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