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 17:34:23 UTC |
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Update Date | 2022-03-07 02:52:24 UTC |
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HMDB ID | HMDB0030043 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isoaustin |
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Description | Isoaustin belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on Isoaustin. |
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Structure | CC1OC(=O)C23C(=C)C(C)(CC4=C(C)C5(C=CC(=O)OC5(C)C)C(CC24C)OC(C)=O)OC(=O)C13O InChI=1S/C27H32O9/c1-13-17-11-24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(17,7)12-18(34-16(4)28)25(13)10-9-19(29)35-22(25,5)6/h9-10,15,18,32H,2,11-12H2,1,3-8H3 |
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Synonyms | Value | Source |
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5-(Acetyloxy)-17-de(acetyloxy)austin, 9ci | HMDB | 12'-Hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-2,6-dihydro-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0¹,¹².0²,⁷]hexadecan]-6'-en-4'-yl acetic acid | Generator |
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Chemical Formula | C27H32O9 |
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Average Molecular Weight | 500.5376 |
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Monoisotopic Molecular Weight | 500.204632622 |
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IUPAC Name | 12'-hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-2,6-dihydro-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0¹,¹².0²,⁷]hexadecan]-6'-en-4'-yl acetate |
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Traditional Name | 12'-hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0¹,¹².0²,⁷]hexadecan]-6'-en-4'-yl acetate |
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CAS Registry Number | 85066-64-4 |
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SMILES | CC1OC(=O)C23C(=C)C(C)(CC4=C(C)C5(C=CC(=O)OC5(C)C)C(CC24C)OC(C)=O)OC(=O)C13O |
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InChI Identifier | InChI=1S/C27H32O9/c1-13-17-11-24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(17,7)12-18(34-16(4)28)25(13)10-9-19(29)35-22(25,5)6/h9-10,15,18,32H,2,11-12H2,1,3-8H3 |
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InChI Key | SLCHGQPSMLGFMX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Furopyran
- Delta_valerolactone
- Dihydropyranone
- Delta valerolactone
- Pyran
- Oxane
- Gamma butyrolactone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Tertiary alcohol
- Furan
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | 290 °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 - Isoaustin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4u-1083900000-58dcc52c5b1c1e96a5b7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoaustin GC-MS (1 TMS) - 70eV, Positive | splash10-0573-5070190000-e9d0ab58478c21f10017 | 2017-10-06 | 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 - Isoaustin 10V, Positive-QTOF | splash10-0zfu-0000930000-7e706ab8b74dac1b9c73 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoaustin 20V, Positive-QTOF | splash10-0536-0013900000-c22cf063fd5ba5b05218 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoaustin 40V, Positive-QTOF | splash10-0036-9348600000-c6d6cb072c860e2e3e61 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoaustin 10V, Negative-QTOF | splash10-0a4j-0000900000-91cacd7e0557ffbcbfb1 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoaustin 20V, Negative-QTOF | splash10-0a4i-1000900000-fc0f5f015e4986a63fab | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoaustin 40V, Negative-QTOF | splash10-08fu-5002900000-e69c9fae4f3ed031369d | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoaustin 10V, Positive-QTOF | splash10-0udi-0000590000-94426e84811f84a388db | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoaustin 20V, Positive-QTOF | splash10-0kai-0001920000-e91fa9e7485202e71e94 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoaustin 40V, Positive-QTOF | splash10-0w4u-2902300000-b0751f19942faf81b7a2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoaustin 10V, Negative-QTOF | splash10-0002-1000900000-e6885dcc85008caa897e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoaustin 20V, Negative-QTOF | splash10-0a4i-9000500000-773a494142faec7b1398 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoaustin 40V, Negative-QTOF | splash10-052f-9000600000-dd81bd11d31cceb465f7 | 2021-09-24 | Wishart Lab | View Spectrum |
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