Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:51 UTC |
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Update date | 2019-11-26 03:08:53 UTC |
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Primary ID | FDB013703 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB 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) (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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CAS Number | 85643-98-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C28H34O9 |
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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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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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Isomeric SMILES | CC(=O)OC1CC2C(C)(C)OC3CC(=O)OC2(C3)C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1 |
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Average Molecular Weight | 514.5642 |
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Monoisotopic Molecular Weight | 514.220282686 |
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Classification |
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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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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dl-5022900000-b7fbc5ec1de4743526a4 | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000940000-095fd2cacbe09eb9a2d2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0avj-0012900000-31a48495c4df20cafaf7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052k-9231300000-09b4d5e178e10a65475d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-02t9-1000920000-b58e7b0d0480721d62ba | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-07ov-4000910000-12013784125326396c7c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052g-9000500000-dd3ca423c5f59644ecaa | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-08fr-5000090000-5b6cfacf4ef1371ce826 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-2000490000-67f907215507017fdb63 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-2001690000-bffd4e46c6f780fb5625 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000490000-96a9211ee9724d0ff921 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0010910000-e74298db5d1b03dd1cee | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-07vi-1110920000-9857514aef64244226f8 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB35079 |
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CRC / DFC (Dictionary of Food Compounds) ID | JSW71-Q:JGB51-D |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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