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 17:39:47 UTC |
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Update Date | 2022-03-07 02:52:45 UTC |
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HMDB ID | HMDB0030909 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,3-Secoporrigenin |
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Description | 2,3-Secoporrigenin belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 2,3-Secoporrigenin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2,3-secoporrigenin has been detected, but not quantified in, onion-family vegetables. This could make 2,3-secoporrigenin a potential biomarker for the consumption of these foods. |
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Structure | CC1C2C(CC3C4CC5OC(=O)CC5C(C)(CC(O)=O)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C27H40O6/c1-14-5-8-27(31-13-14)15(2)24-21(33-27)10-18-16-9-20-19(11-23(30)32-20)26(4,12-22(28)29)17(16)6-7-25(18,24)3/h14-21,24H,5-13H2,1-4H3,(H,28,29) |
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Synonyms | Value | Source |
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2-{5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecane]-13'-yl}acetate | Generator |
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Chemical Formula | C27H40O6 |
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Average Molecular Weight | 460.6029 |
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Monoisotopic Molecular Weight | 460.282489012 |
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IUPAC Name | 2-{5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecane]-13'-yl}acetic acid |
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Traditional Name | 5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.0²,⁹.0⁴,⁸.0¹⁴,¹⁸]nonadecane]-13'-ylacetic acid |
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CAS Registry Number | 189014-46-8 |
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SMILES | CC1C2C(CC3C4CC5OC(=O)CC5C(C)(CC(O)=O)C4CCC23C)OC11CCC(C)CO1 |
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InChI Identifier | InChI=1S/C27H40O6/c1-14-5-8-27(31-13-14)15(2)24-21(33-27)10-18-16-9-20-19(11-23(30)32-20)26(4,12-22(28)29)17(16)6-7-25(18,24)3/h14-21,24H,5-13H2,1-4H3,(H,28,29) |
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InChI Key | OTCSBULKTTUVHL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four 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 | Naphthofurans |
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Sub Class | Not Available |
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Direct Parent | Naphthofurans |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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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 - 2,3-Secoporrigenin GC-MS (Non-derivatized) - 70eV, Positive | splash10-016r-4085900000-3ed2af08dc2e14c14a72 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Secoporrigenin GC-MS (1 TMS) - 70eV, Positive | splash10-014i-6133950000-071806b2b22010b0e18e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Secoporrigenin 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 - 2,3-Secoporrigenin 10V, Positive-QTOF | splash10-02tc-3003900000-891cd1aadd1d390bc95c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Secoporrigenin 20V, Positive-QTOF | splash10-01b9-6097600000-de1f403c3b807ac4064f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Secoporrigenin 40V, Positive-QTOF | splash10-014i-9023000000-1cb4a1c205808131c2f0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Secoporrigenin 10V, Negative-QTOF | splash10-066r-3002900000-6ce014db014e4636aaa7 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Secoporrigenin 20V, Negative-QTOF | splash10-066r-3008900000-71694992a6561b28d11a | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Secoporrigenin 40V, Negative-QTOF | splash10-014l-9004100000-79ca61bd15d93aac1d44 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Secoporrigenin 10V, Negative-QTOF | splash10-0a4i-0000900000-ab4c1560f15ff18d432e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Secoporrigenin 20V, Negative-QTOF | splash10-0a4i-2000900000-056b6805a872ac237c47 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Secoporrigenin 40V, Negative-QTOF | splash10-0a4l-3002900000-9ca7c161c7c6ca20d456 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Secoporrigenin 10V, Positive-QTOF | splash10-03dl-0000900000-b8224740cdb5bda73a6a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Secoporrigenin 20V, Positive-QTOF | splash10-0j4i-0014900000-6d212a4625881f7d9f34 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Secoporrigenin 40V, Positive-QTOF | splash10-0fr2-4359300000-1c9916ab8f4e9f6f786b | 2021-09-24 | Wishart Lab | View Spectrum |
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