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 22:13:18 UTC |
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Update Date | 2022-03-07 02:55:08 UTC |
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HMDB ID | HMDB0036979 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide |
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Description | 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-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 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide. |
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Structure | COC12CC3CCCC(C)C3(C)C(O)C1=C(C)C(=O)O2 InChI=1S/C16H24O4/c1-9-6-5-7-11-8-16(19-4)12(10(2)14(18)20-16)13(17)15(9,11)3/h9,11,13,17H,5-8H2,1-4H3 |
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Synonyms | Value | Source |
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6-Hydroxy-8-methoxy-7(11)-eremophilen-12,8-olide | HMDB |
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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 | 4-hydroxy-9a-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 | 4-hydroxy-9a-methoxy-3,4a,5-trimethyl-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-2-one |
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CAS Registry Number | 58848-45-6 |
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SMILES | COC12CC3CCCC(C)C3(C)C(O)C1=C(C)C(=O)O2 |
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InChI Identifier | InChI=1S/C16H24O4/c1-9-6-5-7-11-8-16(19-4)12(10(2)14(18)20-16)13(17)15(9,11)3/h9,11,13,17H,5-8H2,1-4H3 |
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InChI Key | UTOHVMLCPJSXEB-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
- Ketal
- 2-furanone
- Cyclic alcohol
- Dihydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- 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 | 128 - 129.5 °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 - 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide GC-MS (Non-derivatized) - 70eV, Positive | splash10-052r-1790000000-75f487574110094e4d88 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide GC-MS (1 TMS) - 70eV, Positive | splash10-05g3-5579000000-b5ef0071a50ea5fc0720 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-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 - 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide 10V, Positive-QTOF | splash10-03e9-0190000000-6f1aff3cd4025af61c6d | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide 20V, Positive-QTOF | splash10-08gi-3290000000-d900c887ce84355cff88 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide 40V, Positive-QTOF | splash10-01bc-9520000000-afd40be3615e4f6a0e29 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide 10V, Negative-QTOF | splash10-004i-0090000000-3cd4a64798894a2b55ee | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide 20V, Negative-QTOF | splash10-01t9-0090000000-c4f30c87b8312563e4b1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide 40V, Negative-QTOF | splash10-0c03-4950000000-e2bbd45ac2b196c91fed | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide 10V, Negative-QTOF | splash10-004i-0090000000-8597d5b937876f2bed9f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide 20V, Negative-QTOF | splash10-004i-0090000000-28e537071034a3fd6333 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide 40V, Negative-QTOF | splash10-0kft-3950000000-5e3947f240d51ec21173 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide 10V, Positive-QTOF | splash10-001i-0090000000-90e2273a8d9d61c8d0f4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide 20V, Positive-QTOF | splash10-01q9-0290000000-4e2afe90f4c00f3e4ff6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6b-Hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide 40V, Positive-QTOF | splash10-06r7-9400000000-b80e159c29a5b3ed9864 | 2021-09-24 | Wishart Lab | View Spectrum |
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