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 17:35:07 UTC |
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Update Date | 2022-03-07 02:52:26 UTC |
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HMDB ID | HMDB0030157 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Austalide K |
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Description | Austalide K belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton. Austalide K is a mycotoxin of the food storage mould (Aspergillus ustus. Austalide K is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CCC3C(C)(C)C(=O)CCC13C)O2 InChI=1S/C25H32O5/c1-13-15-12-29-22(27)19(15)21(28-6)14-11-17-24(4)9-8-18(26)23(2,3)16(24)7-10-25(17,5)30-20(13)14/h16-17H,7-12H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C25H32O5 |
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Average Molecular Weight | 412.5186 |
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Monoisotopic Molecular Weight | 412.224974134 |
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IUPAC Name | 10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,9-triene-8,17-dione |
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Traditional Name | 10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,9-triene-8,17-dione |
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CAS Registry Number | 87833-53-2 |
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SMILES | COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CCC3C(C)(C)C(=O)CCC13C)O2 |
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InChI Identifier | InChI=1S/C25H32O5/c1-13-15-12-29-22(27)19(15)21(28-6)14-11-17-24(4)9-8-18(26)23(2,3)16(24)7-10-25(17,5)30-20(13)14/h16-17H,7-12H2,1-6H3 |
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InChI Key | JCUWKPURUZEBFJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflavans |
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Direct Parent | Isoflavanols |
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Alternative Parents | |
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Substituents | - Isoflavanol
- Dibenzopyran
- Xanthene
- Naphthopyran
- Isobenzofuranone
- Chromane
- Benzopyran
- Naphthalene
- 1-benzopyran
- Phthalide
- Isocoumaran
- Anisole
- Alkyl aryl ether
- Benzenoid
- Pyran
- Cyclic ketone
- Lactone
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Aromatic heteropolycyclic compound
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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 | 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 - Austalide K GC-MS (Non-derivatized) - 70eV, Positive | splash10-02a2-0309000000-9556b362cd30533f8b7c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Austalide K 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 - Austalide K 10V, Negative-QTOF | splash10-03di-0002900000-94c8964a0d063116030e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Austalide K 20V, Negative-QTOF | splash10-03di-1249700000-7396bbfd7a29561cb44f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Austalide K 40V, Negative-QTOF | splash10-004s-1937000000-52d00a3d0afe7973d041 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Austalide K 10V, Negative-QTOF | splash10-03di-0000900000-612dcdef2b32320e3ae9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Austalide K 20V, Negative-QTOF | splash10-03di-0003900000-cf03a28d5f500b351923 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Austalide K 40V, Negative-QTOF | splash10-0a4i-1469500000-4d4c290882dc09a87011 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Austalide K 10V, Positive-QTOF | splash10-08fr-0093500000-2b97cb428e1ddc6efc1d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Austalide K 20V, Positive-QTOF | splash10-0a4r-0494100000-36911c6640dacb8a6d54 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Austalide K 40V, Positive-QTOF | splash10-0bu0-0942000000-7146aa4735f94e41cf05 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Austalide K 10V, Positive-QTOF | splash10-03di-0002900000-1e9d954882c5b2580cd3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Austalide K 20V, Positive-QTOF | splash10-03dj-2169300000-ae2c073c0ac1e66f1bff | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Austalide K 40V, Positive-QTOF | splash10-01ot-4097100000-aa3cc4d3e6e150992091 | 2021-09-23 | Wishart Lab | View Spectrum |
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