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 00:54:23 UTC |
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Update Date | 2022-03-07 02:56:12 UTC |
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HMDB ID | HMDB0039442 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid |
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Description | ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Based on a literature review a small amount of articles have been published on ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid. |
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Structure | CC1CCC2C(=CCCC2(C)C(O)=O)C1(C)CCC1=COC=C1 InChI=1S/C20H28O3/c1-14-6-7-17-16(5-4-10-20(17,3)18(21)22)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22) |
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Synonyms | Value | Source |
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ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-Oate | Generator | 5-[2-(Furan-3-yl)ethyl]-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate | HMDB |
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Chemical Formula | C20H28O3 |
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Average Molecular Weight | 316.4345 |
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Monoisotopic Molecular Weight | 316.203844762 |
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IUPAC Name | 5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid |
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Traditional Name | 5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC2C(=CCCC2(C)C(O)=O)C1(C)CCC1=COC=C1 |
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InChI Identifier | InChI=1S/C20H28O3/c1-14-6-7-17-16(5-4-10-20(17,3)18(21)22)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22) |
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InChI Key | ULDQVWIHFPQAFF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Diterpenoids |
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Direct Parent | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Heteroaromatic compound
- Furan
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid,1TMS,isomer #1 | CC1CCC2C(=CCCC2(C)C(=O)O[Si](C)(C)C)C1(C)CCC1=COC=C1 | 2484.5 | Semi standard non polar | 33892256 | ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid,1TBDMS,isomer #1 | CC1CCC2C(=CCCC2(C)C(=O)O[Si](C)(C)C(C)(C)C)C1(C)CCC1=COC=C1 | 2738.4 | 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 - ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fa9-2191000000-153b5b674960513c9046 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid GC-MS (1 TMS) - 70eV, Positive | splash10-00di-7097000000-82a67af4238d10631f7e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid 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 - ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid 10V, Positive-QTOF | splash10-014i-0198000000-eb2ad7302d0128753366 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid 20V, Positive-QTOF | splash10-0fya-1391000000-edc3247206489387a498 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid 40V, Positive-QTOF | splash10-0kbr-2950000000-9b3bcddfc3e226d21e41 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid 10V, Negative-QTOF | splash10-014i-0049000000-b0204cf858d612f2b453 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid 20V, Negative-QTOF | splash10-00xr-0094000000-2cd0d99af9b72a39e5e3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid 40V, Negative-QTOF | splash10-00ll-1090000000-d571cc306a9242559d01 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid 10V, Positive-QTOF | splash10-0gi0-0491000000-d04d0d4bb7e59a66ed16 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid 20V, Positive-QTOF | splash10-0fmr-2960000000-19cc3019dd6fb053496b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid 40V, Positive-QTOF | splash10-0lk9-8951000000-1dbf36eb55c9029f6704 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid 10V, Negative-QTOF | splash10-014i-0009000000-d337ec43015bf5d00be6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid 20V, Negative-QTOF | splash10-014i-0069000000-7f5eb8d0caaf1eeb7809 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid 40V, Negative-QTOF | splash10-004i-1192000000-62fbf132590ce74492ae | 2021-09-24 | Wishart Lab | View Spectrum |
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