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 21:35:53 UTC |
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Update Date | 2022-03-07 02:54:56 UTC |
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HMDB ID | HMDB0036456 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one |
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Description | 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one 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 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one. |
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Structure | COC1=C(C)C=C2C(=CC(=O)C(C)(O)C2=C1)C(C)C InChI=1S/C16H20O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6-9,18H,1-5H3 |
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Synonyms | Value | Source |
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Lacinilene C 7-methyl ether | HMDB |
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Chemical Formula | C16H20O3 |
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Average Molecular Weight | 260.3282 |
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Monoisotopic Molecular Weight | 260.141244506 |
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IUPAC Name | 1-hydroxy-7-methoxy-1,6-dimethyl-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one |
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Traditional Name | 1-hydroxy-4-isopropyl-7-methoxy-1,6-dimethylnaphthalen-2-one |
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CAS Registry Number | 72843-51-7 |
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SMILES | COC1=C(C)C=C2C(=CC(=O)C(C)(O)C2=C1)C(C)C |
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InChI Identifier | InChI=1S/C16H20O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6-9,18H,1-5H3 |
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InChI Key | VMEKKHYIQYOLHA-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
- Cadinane sesquiterpenoid
- Naphthalene
- Anisole
- Alkyl aryl ether
- Acyloin
- Benzenoid
- Tertiary alcohol
- Cyclic ketone
- Ketone
- Ether
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 - 102 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 31.4 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one,1TMS,isomer #1 | COC1=CC2=C(C=C1C)C(C(C)C)=CC(=O)C2(C)O[Si](C)(C)C | 2109.6 | Semi standard non polar | 33892256 | 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one,1TBDMS,isomer #1 | COC1=CC2=C(C=C1C)C(C(C)C)=CC(=O)C2(C)O[Si](C)(C)C(C)(C)C | 2364.8 | Semi standard non polar | 33892256 |
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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 - 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-0390000000-a90e6a008363d84d20de | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one GC-MS (1 TMS) - 70eV, Positive | splash10-01bi-5094000000-3aa4adb7c61ed9ebcd66 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one 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 - 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one 10V, Positive-QTOF | splash10-03di-0090000000-3ea2f77a95613a44a151 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one 20V, Positive-QTOF | splash10-02t9-1190000000-e7be24840ef82c259aa4 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one 40V, Positive-QTOF | splash10-0gbi-3690000000-7b2836146e7a107e3dd2 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one 10V, Negative-QTOF | splash10-0a4i-0090000000-1cda8f57dfee6c992864 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one 20V, Negative-QTOF | splash10-0a4i-0090000000-a542b5e5da0350b32bc6 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one 40V, Negative-QTOF | splash10-0gy6-0390000000-b866f5bfa2ffe14faeef | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one 10V, Positive-QTOF | splash10-01ox-0090000000-d3321739480447ca44cc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one 20V, Positive-QTOF | splash10-0udi-0190000000-ff424f7dd3f8a247ff2d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one 40V, Positive-QTOF | splash10-0006-7940000000-64760aa7648665c82532 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one 10V, Negative-QTOF | splash10-0a4i-0090000000-4be38e911cfdd5146146 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one 20V, Negative-QTOF | splash10-0a4i-0090000000-43c2c91130d456998ff6 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one 40V, Negative-QTOF | splash10-0a4l-0290000000-6fc27f48d98f26dc7489 | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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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 | FDB015345 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 2744555 |
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KEGG Compound ID | C09695 |
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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 | 3504625 |
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PDB ID | Not Available |
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ChEBI ID | 172504 |
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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 | rw1855291 |
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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 | - 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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