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 22:02:45 UTC |
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Update Date | 2022-03-07 02:55:05 UTC |
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HMDB ID | HMDB0036865 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Lepidiumterpenyl ester |
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Description | Lepidiumterpenyl ester belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Lepidiumterpenyl ester. |
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Structure | CC(CCCC(C)CCC(O)=O)CCCC(C)C(=O)OCCCCCC=C InChI=1S/C23H42O4/c1-5-6-7-8-9-18-27-23(26)21(4)15-11-14-19(2)12-10-13-20(3)16-17-22(24)25/h5,19-21H,1,6-18H2,2-4H3,(H,24,25) |
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Synonyms | Value | Source |
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13-(Hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoate | HMDB |
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Chemical Formula | C23H42O4 |
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Average Molecular Weight | 382.5772 |
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Monoisotopic Molecular Weight | 382.308309832 |
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IUPAC Name | 13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid |
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Traditional Name | 13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid |
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CAS Registry Number | 255833-57-9 |
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SMILES | CC(CCCC(C)CCC(O)=O)CCCC(C)C(=O)OCCCCCC=C |
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InChI Identifier | InChI=1S/C23H42O4/c1-5-6-7-8-9-18-27-23(26)21(4)15-11-14-19(2)12-10-13-20(3)16-17-22(24)25/h5,19-21H,1,6-18H2,2-4H3,(H,24,25) |
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InChI Key | PASMASQJCDKBJK-UHFFFAOYSA-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 | - Sesquiterpenoid
- Farsesane sesquiterpenoid
- Long-chain fatty acid
- Branched fatty acid
- Fatty acid ester
- Methyl-branched fatty acid
- Dicarboxylic acid or derivatives
- Fatty acyl
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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 | Not Available |
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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 100 - 101 °C | 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 IndicesUnderivatizedDerivatized |
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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 - Lepidiumterpenyl ester GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kg-9561000000-0b9dde46d6105301237d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lepidiumterpenyl ester GC-MS (1 TMS) - 70eV, Positive | splash10-03ki-9147100000-0a987d0d3158fac0d8ce | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lepidiumterpenyl ester 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 - Lepidiumterpenyl ester 10V, Positive-QTOF | splash10-00ls-2139000000-9b83c36fff7be9284dcf | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidiumterpenyl ester 20V, Positive-QTOF | splash10-0002-9342000000-d62a90b24e59cdfb88e7 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidiumterpenyl ester 40V, Positive-QTOF | splash10-0002-9810000000-b93305ecdbde69a9b6e6 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidiumterpenyl ester 10V, Negative-QTOF | splash10-001i-1039000000-25c1329ae676d9858c7a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidiumterpenyl ester 20V, Negative-QTOF | splash10-000i-2092000000-2b7edad5e2c50231e605 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidiumterpenyl ester 40V, Negative-QTOF | splash10-0a4u-9180000000-f9fa5edeabee00fd74ff | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidiumterpenyl ester 10V, Negative-QTOF | splash10-001r-0019000000-c59e4bf7fa3241cfe4a4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidiumterpenyl ester 20V, Negative-QTOF | splash10-052r-7469000000-b421ef5448a50d24f405 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidiumterpenyl ester 40V, Negative-QTOF | splash10-07br-2390000000-cedd9adc623e03224c77 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidiumterpenyl ester 10V, Positive-QTOF | splash10-00kk-9071000000-41959250badaf42560f1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidiumterpenyl ester 20V, Positive-QTOF | splash10-07bs-5290000000-bad466fae8bdb4785d9e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lepidiumterpenyl ester 40V, Positive-QTOF | splash10-0002-9200000000-29c0380869f95304ad0b | 2021-09-24 | 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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