Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2014-10-08 15:54:42 UTC |
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Update Date | 2022-03-07 03:17:46 UTC |
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HMDB ID | HMDB0061795 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (S)-3,7-Dimethyl-1,6-octadiene |
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Description | (S)-3,7-Dimethyl-1,6-octadiene, also known as beta-citronellene, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle (S)-3,7-Dimethyl-1,6-octadiene is possibly neutral. |
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Structure | InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3/t10-/m1/s1 |
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Synonyms | Value | Source |
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beta-Citronellene | HMDB | Citronellene | HMDB |
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Chemical Formula | C10H18 |
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Average Molecular Weight | 138.2499 |
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Monoisotopic Molecular Weight | 138.140850576 |
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IUPAC Name | (3S)-3,7-dimethylocta-1,6-diene |
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Traditional Name | (S)-linalol |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](C)(CCC=C(C)C)C=C |
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InChI Identifier | InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3/t10-/m1/s1 |
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InChI Key | FUDNBFMOXDUIIE-SNVBAGLBSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
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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 | Monoterpenoids |
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Direct Parent | Acyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Acyclic monoterpenoid
- Branched unsaturated hydrocarbon
- Alkadiene
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Acyclic olefin
- Hydrocarbon
- 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 | Not Available |
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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 | 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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Spectra |
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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 - (S)-3,7-Dimethyl-1,6-octadiene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0api-9100000000-1ade221501ac489c640c | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-3,7-Dimethyl-1,6-octadiene 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 - (S)-3,7-Dimethyl-1,6-octadiene 10V, Positive-QTOF | splash10-000i-3900000000-e5089b26717827085a2e | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3,7-Dimethyl-1,6-octadiene 20V, Positive-QTOF | splash10-0019-9600000000-c543bc9b9d37790c4ff7 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3,7-Dimethyl-1,6-octadiene 40V, Positive-QTOF | splash10-0le9-9000000000-0ff53861ce83374ca014 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3,7-Dimethyl-1,6-octadiene 10V, Negative-QTOF | splash10-000i-0900000000-531bc859a0df233afb58 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3,7-Dimethyl-1,6-octadiene 20V, Negative-QTOF | splash10-000i-1900000000-c283d41ea4bef4f573b3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3,7-Dimethyl-1,6-octadiene 40V, Negative-QTOF | splash10-0avr-9500000000-0c66b91fd8b0006270dc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3,7-Dimethyl-1,6-octadiene 10V, Negative-QTOF | splash10-000i-0900000000-005b492eed114057487d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3,7-Dimethyl-1,6-octadiene 20V, Negative-QTOF | splash10-000i-0900000000-d1e5a5f4558610c7bee2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3,7-Dimethyl-1,6-octadiene 40V, Negative-QTOF | splash10-014i-9400000000-d414f6faa15025a4c865 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3,7-Dimethyl-1,6-octadiene 10V, Positive-QTOF | splash10-001i-9000000000-42a79948b3a11493bc4f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3,7-Dimethyl-1,6-octadiene 20V, Positive-QTOF | splash10-00lr-9000000000-b559503033be06c1830e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3,7-Dimethyl-1,6-octadiene 40V, Positive-QTOF | splash10-066u-9000000000-8b2abae2af2494a146a5 | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 10887985 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Meesters RJ, Duisken M, Hollender J: Study on the cytochrome P450-mediated oxidative metabolism of the terpene alcohol linalool: indication of biological epoxidation. Xenobiotica. 2007 Jun;37(6):604-17. [PubMed:17614007 ]
- 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 ]
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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