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 03:14:35 UTC |
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Update Date | 2022-03-07 02:57:04 UTC |
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HMDB ID | HMDB0041551 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide |
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Description | 3,8-Dihydroxy-6-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 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide. |
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Structure | COC1C2=C(C)C(=O)OC2(O)CC2CCC(O)C(C)C12C InChI=1S/C16H24O5/c1-8-12-13(20-4)15(3)9(2)11(17)6-5-10(15)7-16(12,19)21-14(8)18/h9-11,13,17,19H,5-7H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H24O5 |
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Average Molecular Weight | 296.3588 |
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Monoisotopic Molecular Weight | 296.162373878 |
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IUPAC Name | 6,9a-dihydroxy-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 | 6,9a-dihydroxy-4-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 | Not Available |
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SMILES | COC1C2=C(C)C(=O)OC2(O)CC2CCC(O)C(C)C12C |
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InChI Identifier | InChI=1S/C16H24O5/c1-8-12-13(20-4)15(3)9(2)11(17)6-5-10(15)7-16(12,19)21-14(8)18/h9-11,13,17,19H,5-7H2,1-4H3 |
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InChI Key | PVRCOBIICILOMH-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
- Carboxylic acid ester
- Hemiacetal
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen 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 | |
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Role | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide,1TMS,isomer #1 | COC1C2=C(C)C(=O)OC2(O[Si](C)(C)C)CC2CCC(O)C(C)C21C | 2401.9 | Semi standard non polar | 33892256 | 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide,1TMS,isomer #2 | COC1C2=C(C)C(=O)OC2(O)CC2CCC(O[Si](C)(C)C)C(C)C21C | 2352.3 | Semi standard non polar | 33892256 | 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide,2TMS,isomer #1 | COC1C2=C(C)C(=O)OC2(O[Si](C)(C)C)CC2CCC(O[Si](C)(C)C)C(C)C21C | 2444.0 | Semi standard non polar | 33892256 | 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide,1TBDMS,isomer #1 | COC1C2=C(C)C(=O)OC2(O[Si](C)(C)C(C)(C)C)CC2CCC(O)C(C)C21C | 2625.3 | Semi standard non polar | 33892256 | 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide,1TBDMS,isomer #2 | COC1C2=C(C)C(=O)OC2(O)CC2CCC(O[Si](C)(C)C(C)(C)C)C(C)C21C | 2585.9 | Semi standard non polar | 33892256 | 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide,2TBDMS,isomer #1 | COC1C2=C(C)C(=O)OC2(O[Si](C)(C)C(C)(C)C)CC2CCC(O[Si](C)(C)C(C)(C)C)C(C)C21C | 2882.7 | Semi standard non polar | 33892256 |
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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 - 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uyi-0390000000-c32dc7abde7669edf3c9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide GC-MS (2 TMS) - 70eV, Positive | splash10-05dm-9188600000-a0e9de8383f4ec428d9e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,8-Dihydroxy-6-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 - 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 10V, Positive-QTOF | splash10-004j-0090000000-15dada739b125cde9fbb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 20V, Positive-QTOF | splash10-0fba-2090000000-16383624c325a0d2b1d0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 40V, Positive-QTOF | splash10-0f7c-2910000000-e722e1263d47d07e6df2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 10V, Negative-QTOF | splash10-0002-0090000000-1f91bf6c8b1903621d4d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 20V, Negative-QTOF | splash10-0f92-0090000000-ed4bad38ff5590093ee6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 40V, Negative-QTOF | splash10-0550-2590000000-eb3179068cd7ef43b5c4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 10V, Negative-QTOF | splash10-0002-0090000000-d119a7ee6aef23a1a76a | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 20V, Negative-QTOF | splash10-0002-0090000000-d9628b6c4ee4d7a71cc6 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 40V, Negative-QTOF | splash10-00ks-2790000000-6dd0431f2304f91362cc | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 10V, Positive-QTOF | splash10-002b-0090000000-3eefac8f8c18e3110b9d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 20V, Positive-QTOF | splash10-0002-0190000000-022499c248f7d8814fba | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 40V, Positive-QTOF | splash10-0uea-3980000000-d1348e655cf60beebc03 | 2021-09-25 | Wishart Lab | View Spectrum |
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