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 02:20:09 UTC |
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Update Date | 2022-03-07 02:56:43 UTC |
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HMDB ID | HMDB0040754 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide |
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Description | (3beta,8beta)-3-Hydroxy-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 (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide. |
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Structure | CC1C(O)CCC2CC3OC(=O)C(C)=C3CC12C InChI=1S/C15H22O3/c1-8-11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)18-14(8)17/h9-10,12-13,16H,4-7H2,1-3H3 |
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Synonyms | Value | Source |
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(3b,8b)-3-Hydroxy-7(11)-eremophilen-12,8-olide | Generator | (3Β,8β)-3-hydroxy-7(11)-eremophilen-12,8-olide | Generator |
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Chemical Formula | C15H22O3 |
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Average Molecular Weight | 250.3334 |
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Monoisotopic Molecular Weight | 250.15689457 |
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IUPAC Name | 6-hydroxy-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-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 | 158848-23-8 |
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SMILES | CC1C(O)CCC2CC3OC(=O)C(C)=C3CC12C |
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InChI Identifier | InChI=1S/C15H22O3/c1-8-11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)18-14(8)17/h9-10,12-13,16H,4-7H2,1-3H3 |
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InChI Key | CIYRSZQQVYGESH-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
- 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 | |
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Role | |
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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 | 168 - 169 °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 - (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide GC-MS (Non-derivatized) - 70eV, Positive | splash10-007c-0940000000-b023ec1b5680c80c4aa2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide GC-MS (1 TMS) - 70eV, Positive | splash10-08fu-3792000000-f62cade4b56b3939e037 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,8beta)-3-Hydroxy-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 - (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide 10V, Positive-QTOF | splash10-0fai-0590000000-eedd947da87ac0fc7606 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide 20V, Positive-QTOF | splash10-01u0-0910000000-ce38c0f456afc12feb6d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide 40V, Positive-QTOF | splash10-01b9-5900000000-0f57018ef6e11e203085 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide 10V, Negative-QTOF | splash10-0002-0190000000-e5424a949c4293ac3905 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide 20V, Negative-QTOF | splash10-052b-0090000000-d7883dcb49d87b1d4629 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide 40V, Negative-QTOF | splash10-0zi9-1940000000-90a81858a7ba488e8a18 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide 10V, Negative-QTOF | splash10-0002-0090000000-0dd1e5565d33dd37f20a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide 20V, Negative-QTOF | splash10-0002-0090000000-f422a7421a5a70575b3c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide 40V, Negative-QTOF | splash10-01ba-2290000000-3b63bbdb8c4163280abd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide 10V, Positive-QTOF | splash10-0ue9-0190000000-b444e23764cbf8f51b56 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide 20V, Positive-QTOF | splash10-0zgi-0890000000-ce05eae25e34daa4d419 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,8beta)-3-Hydroxy-7(11)-eremophilen-12,8-olide 40V, Positive-QTOF | splash10-014i-4900000000-e7c02d7c1eaed860d39e | 2021-09-22 | Wishart Lab | View Spectrum |
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