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 17:52:07 UTC |
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Update Date | 2022-03-07 02:53:29 UTC |
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HMDB ID | HMDB0032834 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7-Acetoxy-6-hydroxylimonin |
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Description | 7-Acetoxy-6-hydroxylimonin belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. 7-Acetoxy-6-hydroxylimonin is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1C(O)C2C(C)(C)OC3CC(=O)OCC23C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1 InChI=1S/C28H34O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,18-22,31H,6,8,10,12H2,1-5H3 |
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Synonyms | Value | Source |
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19-(Furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl acetic acid | Generator |
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Chemical Formula | C28H34O10 |
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Average Molecular Weight | 530.5636 |
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Monoisotopic Molecular Weight | 530.215197308 |
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IUPAC Name | 19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl acetate |
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Traditional Name | 19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl acetate |
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CAS Registry Number | 208333-73-7 |
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SMILES | CC(=O)OC1C(O)C2C(C)(C)OC3CC(=O)OCC23C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1 |
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InChI Identifier | InChI=1S/C28H34O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,18-22,31H,6,8,10,12H2,1-5H3 |
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InChI Key | LFAMVZIOUNWBKU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroid lactones |
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Direct Parent | Steroid lactones |
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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 | 278 - 280 °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 - 7-Acetoxy-6-hydroxylimonin GC-MS (Non-derivatized) - 70eV, Positive | splash10-059f-6034910000-9c48e17daab6e45d6406 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Acetoxy-6-hydroxylimonin GC-MS (1 TMS) - 70eV, Positive | splash10-000l-6012390000-e64f53322d787bc19b2a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Acetoxy-6-hydroxylimonin GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Acetoxy-6-hydroxylimonin GC-MS ("7-Acetoxy-6-hydroxylimonin,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | 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 - 7-Acetoxy-6-hydroxylimonin 10V, Positive-QTOF | splash10-01x0-0000980000-da19c57a977f4dde49c7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 20V, Positive-QTOF | splash10-0230-0001930000-f70ab07707f222817363 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 40V, Positive-QTOF | splash10-0znm-9311710000-b3f0dc5c37e0946e0b7d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 10V, Negative-QTOF | splash10-002r-2000930000-ac4868b15d50eeb01c91 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 20V, Negative-QTOF | splash10-052u-3000930000-805bcc8ab9ce036eb3ae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 40V, Negative-QTOF | splash10-0a4l-9000600000-671b8cc1660c2acc82f6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 10V, Negative-QTOF | splash10-004i-0000390000-bf11d723c2b2a9b752c9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 20V, Negative-QTOF | splash10-0a6r-9000460000-7cdaae4a4948080c98fa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 40V, Negative-QTOF | splash10-0a6r-9300860000-0414b9b86cb64faafb63 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 10V, Positive-QTOF | splash10-001i-0000190000-759ea4679f1890ff540c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 20V, Positive-QTOF | splash10-008i-0000940000-097fb980b23b0abce4c7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 40V, Positive-QTOF | splash10-0006-7392220000-5c6655a344f0badf7f78 | 2021-09-22 | Wishart Lab | View Spectrum |
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