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 20:01:23 UTC |
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Update Date | 2022-03-07 02:54:21 UTC |
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HMDB ID | HMDB0035079 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide |
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Description | (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (7alpha,10beta)-1(10->19)-abeo-7-acetoxyisoobacun-3,10-olide has been detected, but not quantified in, citrus. This could make (7alpha,10beta)-1(10->19)-abeo-7-acetoxyisoobacun-3,10-olide a potential biomarker for the consumption of these foods. |
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Structure | CC(=O)OC1CC2C(C)(C)OC3CC(=O)OC2(C3)C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1 InChI=1S/C28H34O9/c1-14(29)33-19-11-18-24(2,3)35-16-10-20(30)36-27(18,12-16)17-6-8-25(4)21(15-7-9-32-13-15)34-23(31)22-28(25,37-22)26(17,19)5/h7,9,13,16-19,21-22H,6,8,10-12H2,1-5H3 |
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Synonyms | Value | Source |
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(7a,10b)-1(10->19)-abeo-7-acetoxyisoobacun-3,10-olide | Generator | (7Α,10β)-1(10->19)-abeo-7-acetoxyisoobacun-3,10-olide | Generator | 6-(Furan-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.0¹,¹⁵.0²,¹².0⁵,¹¹.0⁹,¹¹]docosan-13-yl acetic acid | Generator |
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Chemical Formula | C28H34O9 |
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Average Molecular Weight | 514.5642 |
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Monoisotopic Molecular Weight | 514.220282686 |
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IUPAC Name | 6-(furan-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.0¹,¹⁵.0²,¹².0⁵,¹¹.0⁹,¹¹]docosan-13-yl acetate |
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Traditional Name | 6-(furan-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.0¹,¹⁵.0²,¹².0⁵,¹¹.0⁹,¹¹]docosan-13-yl acetate |
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CAS Registry Number | 85643-98-7 |
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SMILES | CC(=O)OC1CC2C(C)(C)OC3CC(=O)OC2(C3)C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1 |
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InChI Identifier | InChI=1S/C28H34O9/c1-14(29)33-19-11-18-24(2,3)35-16-10-20(30)36-27(18,12-16)17-6-8-25(4)21(15-7-9-32-13-15)34-23(31)22-28(25,37-22)26(17,19)5/h7,9,13,16-19,21-22H,6,8,10-12H2,1-5H3 |
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InChI Key | MZPMDBUZYDUIEJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthopyrans |
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Sub Class | Not Available |
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Direct Parent | Naphthopyrans |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 271 - 274 °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 IndicesUnderivatized |
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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 - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dl-5022900000-b7fbc5ec1de4743526a4 | 2017-09-01 | 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 - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 10V, Positive-QTOF | splash10-014i-0000940000-095fd2cacbe09eb9a2d2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 20V, Positive-QTOF | splash10-0avj-0012900000-31a48495c4df20cafaf7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 40V, Positive-QTOF | splash10-052k-9231300000-09b4d5e178e10a65475d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 10V, Negative-QTOF | splash10-02t9-1000920000-b58e7b0d0480721d62ba | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 20V, Negative-QTOF | splash10-07ov-4000910000-12013784125326396c7c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 40V, Negative-QTOF | splash10-052g-9000500000-dd3ca423c5f59644ecaa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 10V, Negative-QTOF | splash10-08fr-5000090000-5b6cfacf4ef1371ce826 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 20V, Negative-QTOF | splash10-03di-2000490000-67f907215507017fdb63 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 40V, Negative-QTOF | splash10-03di-2001690000-bffd4e46c6f780fb5625 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 10V, Positive-QTOF | splash10-014i-0000490000-96a9211ee9724d0ff921 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 20V, Positive-QTOF | splash10-0a4i-0010910000-e74298db5d1b03dd1cee | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 40V, Positive-QTOF | splash10-07vi-1110920000-9857514aef64244226f8 | 2021-09-22 | Wishart Lab | View Spectrum |
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