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 19:46:24 UTC |
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Update Date | 2022-03-07 02:54:15 UTC |
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HMDB ID | HMDB0034844 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Citronellyl acetate |
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Description | Citronellyl acetate 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 significant number of articles have been published on Citronellyl acetate. |
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Structure | C[C@@H](CCOC(C)=O)CCC=C(C)C InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3/t11-/m1/s1 |
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Synonyms | Value | Source |
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Citronellyl acetic acid | Generator | (+)-beta-Citronellol acetate | HMDB | (+)-R-Citronellol acetate | HMDB | (R)-(+)-beta-Citronellol acetate | HMDB | (R)-3,7-Dimethyloct-6-enyl acetate | HMDB | 3,7-Dimethyl-acetate(R)-6-octen-1-ol | HMDB | R)-(+)-Citronellol acetate | PhytoBank | (R)-(+)-Citronellyl acetate | PhytoBank | (R)-Citronellol acetate | PhytoBank | (±)-Citronellyl acetate | PhytoBank | 1-Acetoxy-3,7-dimethyloct-6-ene | PhytoBank | 3,7-Dimethyl-6-octen-1-yl acetate | PhytoBank | 8-Acetoxy-2,6-dimethyl-2-octene | PhytoBank | Cephrol acetate | PhytoBank | Citronellyl acetate | PhytoBank | dl-Citronellol acetate | PhytoBank | beta-Citronellol acetate | PhytoBank | β-Citronellol acetate | PhytoBank | beta-Citronellyl acetate | PhytoBank | β-Citronellyl acetate | PhytoBank |
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Chemical Formula | C12H22O2 |
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Average Molecular Weight | 198.3019 |
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Monoisotopic Molecular Weight | 198.161979948 |
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IUPAC Name | (3R)-3,7-dimethyloct-6-en-1-yl acetate |
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Traditional Name | (3R)-3,7-dimethyloct-6-en-1-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H](CCOC(C)=O)CCC=C(C)C |
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InChI Identifier | InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3/t11-/m1/s1 |
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InChI Key | JOZKFWLRHCDGJA-LLVKDONJSA-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 | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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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 - Citronellyl acetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kf-9400000000-acc4ce165ff72491ef4d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citronellyl 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 - Citronellyl acetate 10V, Positive-QTOF | splash10-0002-0900000000-8e70c057db6a0a81c8ff | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl acetate 20V, Positive-QTOF | splash10-000i-7900000000-362e2a5ce267864d59e4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl acetate 40V, Positive-QTOF | splash10-0aor-9000000000-637b894db5a309c02dea | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl acetate 10V, Negative-QTOF | splash10-0002-3900000000-2bfca3de0eaa640e14d6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl acetate 20V, Negative-QTOF | splash10-0a4i-9400000000-aa25f940c0aadb8a59e6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl acetate 40V, Negative-QTOF | splash10-0a4l-9200000000-56d6c53f5fbdbe4c9a81 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl acetate 10V, Negative-QTOF | splash10-0a4i-9200000000-03a8e205d6a049356fe1 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl acetate 20V, Negative-QTOF | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl acetate 40V, Negative-QTOF | splash10-0a4i-9000000000-995316cfd01233c46244 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl acetate 10V, Positive-QTOF | splash10-053r-9400000000-7ea1d82e221a84d56f03 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl acetate 20V, Positive-QTOF | splash10-00lr-9000000000-cf56e8724981e47b9ed7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citronellyl acetate 40V, Positive-QTOF | splash10-05nf-9000000000-732bfb819967673653cf | 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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