Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:09:25 UTC |
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Update Date | 2022-03-07 02:56:17 UTC |
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HMDB ID | HMDB0039630 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Nerolidyl acetate |
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Description | Nerolidyl 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 Nerolidyl acetate. |
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Structure | CC(C)=CCC\C(C)=C\CCC(C)(OC(C)=O)C=C InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12+ |
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Synonyms | Value | Source |
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Nerolidyl acetic acid | Generator | 1,6,10-Dodecatrien-3-ol, 3, 7,11-trimethyl-, acetate | HMDB | 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, acetate | HMDB | 3,7,11-Trimethyl-1,6, 10-dodecatrien-3-yl acetate | HMDB | 3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl acetate | HMDB | Nerolidol, acetate | HMDB | (6E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-yl acetic acid | Generator | (S)-Nerolidyl 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 | (6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl acetate |
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Traditional Name | (6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl acetate |
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CAS Registry Number | 2306-78-7 |
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SMILES | CC(C)=CCC\C(C)=C\CCC(C)(OC(C)=O)C=C |
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InChI Identifier | InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12+ |
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InChI Key | PRNJXUQTUSFYLV-NTCAYCPXSA-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 | - Farsesane sesquiterpenoid
- Sesquiterpenoid
- Fatty alcohol 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 | 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 - Nerolidyl acetate EI-B (Non-derivatized) | splash10-0006-9200000000-3c55622886c673b1448f | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Nerolidyl acetate EI-B (Non-derivatized) | splash10-0006-9200000000-3c55622886c673b1448f | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nerolidyl acetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0gvx-8930000000-d3f88071ff4ad1c4e59f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nerolidyl 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 - Nerolidyl acetate 10V, Positive-QTOF | splash10-01b9-0290000000-da820d0603f202eeb430 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nerolidyl acetate 20V, Positive-QTOF | splash10-06di-6960000000-b28ad74010914475ecc1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nerolidyl acetate 40V, Positive-QTOF | splash10-0gc0-9300000000-8b3c8123bc4486fbb833 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nerolidyl acetate 10V, Negative-QTOF | splash10-03di-1090000000-9e8008e912c417bf2b49 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nerolidyl acetate 20V, Negative-QTOF | splash10-074i-3290000000-a868c403e35e92477436 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nerolidyl acetate 40V, Negative-QTOF | splash10-0a4l-9560000000-fb6c339982f35dd9fbde | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nerolidyl acetate 10V, Negative-QTOF | splash10-08fr-7090000000-f42b8806fad4039012bf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nerolidyl acetate 20V, Negative-QTOF | splash10-0pb9-9380000000-abbca52f654985e666c4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nerolidyl acetate 40V, Negative-QTOF | splash10-0a4i-9300000000-5a93da2d17336f14b68b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nerolidyl acetate 10V, Positive-QTOF | splash10-0600-2940000000-39fefd53d44c35c1541f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nerolidyl acetate 20V, Positive-QTOF | splash10-05gj-5910000000-f279c5644cc127e04e16 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nerolidyl acetate 40V, Positive-QTOF | splash10-05o3-9300000000-1af14f5bde2c36d18a24 | 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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