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 02:20:13 UTC |
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Update Date | 2022-03-07 02:56:43 UTC |
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HMDB ID | HMDB0040755 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide |
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Description | 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide. |
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Structure | COC1C2=C(C)C(=O)OC2CC2CCC(O)C(C)C12C InChI=1S/C16H24O4/c1-8-13-12(20-15(8)18)7-10-5-6-11(17)9(2)16(10,3)14(13)19-4/h9-12,14,17H,5-7H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H24O4 |
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Average Molecular Weight | 280.3594 |
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Monoisotopic Molecular Weight | 280.167459256 |
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IUPAC Name | 6-hydroxy-4-methoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one |
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Traditional Name | 6-hydroxy-4-methoxy-3,4a,5-trimethyl-4H,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one |
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CAS Registry Number | 162613-64-1 |
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SMILES | COC1C2=C(C)C(=O)OC2CC2CCC(O)C(C)C12C |
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InChI Identifier | InChI=1S/C16H24O4/c1-8-13-12(20-15(8)18)7-10-5-6-11(17)9(2)16(10,3)14(13)19-4/h9-12,14,17H,5-7H2,1-4H3 |
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InChI Key | OBOOZVIHEDVWHF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Eremophilanolide or secoeremophilanolide
- Sesquiterpenoid
- Naphthofuran
- 2-furanone
- Cyclic alcohol
- Dihydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 180 - 181 °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 - 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ri-0390000000-cd27babf0140f6ba4573 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide GC-MS (1 TMS) - 70eV, Positive | splash10-00dl-4498000000-783e1540f85cbcbe44bf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide 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 - 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide 10V, Positive-QTOF | splash10-01q9-0090000000-898b3f9e0dc8e36b17bd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide 20V, Positive-QTOF | splash10-0btc-0790000000-94e877a35602a4794bf5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide 40V, Positive-QTOF | splash10-0udr-7900000000-62639a1202b21d1b3c99 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide 10V, Negative-QTOF | splash10-004i-0090000000-10f32aa735e2be2328cc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide 20V, Negative-QTOF | splash10-01ti-0090000000-5e18b389d2804a939d2b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide 40V, Negative-QTOF | splash10-0ar3-2890000000-1d0d663b9ffc08364c9a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide 10V, Negative-QTOF | splash10-004i-0090000000-8597d5b937876f2bed9f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide 20V, Negative-QTOF | splash10-004i-0090000000-12268bf1f8e490e33491 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide 40V, Negative-QTOF | splash10-002k-4970000000-896ef07ae7c55ca5f707 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide 10V, Positive-QTOF | splash10-01q9-0090000000-2ae39974c79c2324bc9f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide 20V, Positive-QTOF | splash10-001i-0290000000-fcc4a3c6b615f26dc821 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide 40V, Positive-QTOF | splash10-0400-5910000000-4a93ec2895e5ca771963 | 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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