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 02:20:17 UTC |
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Update Date | 2022-03-07 02:56:43 UTC |
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HMDB ID | HMDB0040756 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide |
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Description | 3-Hydroxy-6,8-dimethoxy-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-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide. |
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Structure | COC1C2=C(C)C(=O)OC2(CC2CCC(O)C(C)C12C)OC InChI=1S/C17H26O5/c1-9-13-14(20-4)16(3)10(2)12(18)7-6-11(16)8-17(13,21-5)22-15(9)19/h10-12,14,18H,6-8H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C17H26O5 |
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Average Molecular Weight | 310.3853 |
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Monoisotopic Molecular Weight | 310.178023942 |
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IUPAC Name | 6-hydroxy-4,9a-dimethoxy-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-4,9a-dimethoxy-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 | 162613-65-2 |
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SMILES | COC1C2=C(C)C(=O)OC2(CC2CCC(O)C(C)C12C)OC |
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InChI Identifier | InChI=1S/C17H26O5/c1-9-13-14(20-4)16(3)10(2)12(18)7-6-11(16)8-17(13,21-5)22-15(9)19/h10-12,14,18H,6-8H2,1-5H3 |
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InChI Key | JCGMJARSAZGXHM-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
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Ether
- Oxacycle
- Dialkyl ether
- Acetal
- Carboxylic acid derivative
- Organoheterocyclic compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- 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 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 - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide GC-MS (Non-derivatized) - 70eV, Positive | splash10-017r-0290000000-2b4031c5a33419f48408 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide GC-MS (1 TMS) - 70eV, Positive | splash10-05fr-2159000000-30c6977722f182f456ae | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-6,8-dimethoxy-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-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 10V, Positive-QTOF | splash10-03dl-0093000000-4ea9d10cbb149ffb1e53 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 20V, Positive-QTOF | splash10-0ikc-2091000000-2394f3ae4fb7aeeb36fc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 40V, Positive-QTOF | splash10-0zi0-3930000000-4b1fd4b6ccaa09102809 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 10V, Negative-QTOF | splash10-0a4i-0098000000-194bdfb77213b2a968f3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 20V, Negative-QTOF | splash10-0btc-0092000000-4f04f58de5082faea610 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 40V, Negative-QTOF | splash10-059i-1490000000-a97101c3ff37bddbc212 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 10V, Positive-QTOF | splash10-03dl-0179000000-30dba68326d91125da38 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 20V, Positive-QTOF | splash10-03di-0191000000-28513b1d889e45ed8ff9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 40V, Positive-QTOF | splash10-0a5j-2910000000-58cd930c1e2d96a7a703 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 10V, Negative-QTOF | splash10-0a4i-0019000000-5e4c9d7c7930f298d336 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 20V, Negative-QTOF | splash10-0a4i-0019000000-fb27b2988cf70e4ec1c2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 40V, Negative-QTOF | splash10-002r-1970000000-625584ee3884136720f8 | 2021-09-23 | Wishart Lab | View Spectrum |
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