Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:09:04 UTC |
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Update Date | 2022-03-07 02:55:55 UTC |
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HMDB ID | HMDB0038805 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Aflatoxin ExB2 |
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Description | Aflatoxin ExB2 is a metabolite of Aspergillus flavus and Aspergillus parasiticus (Hugo Vanden Bossche, D.W.R. Mackenzie and G. Cauwenbergh. Aspergillus and Aspergillosis, 1987). |
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Structure | CCOC1CC2C(O1)OC1=C2C2=C(C3=C(C(=O)CC3)C(=O)O2)C(OC)=C1 InChI=1S/C19H18O7/c1-3-23-13-6-9-16-12(24-19(9)25-13)7-11(22-2)15-8-4-5-10(20)14(8)18(21)26-17(15)16/h7,9,13,19H,3-6H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H18O7 |
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Average Molecular Weight | 358.342 |
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Monoisotopic Molecular Weight | 358.10525293 |
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IUPAC Name | 5-ethoxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione |
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Traditional Name | 5-ethoxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione |
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CAS Registry Number | 23402-20-2 |
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SMILES | CCOC1CC2C(O1)OC1=C2C2=C(C3=C(C(=O)CC3)C(=O)O2)C(OC)=C1 |
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InChI Identifier | InChI=1S/C19H18O7/c1-3-23-13-6-9-16-12(24-19(9)25-13)7-11(22-2)15-8-4-5-10(20)14(8)18(21)26-17(15)16/h7,9,13,19H,3-6H2,1-2H3 |
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InChI Key | PPRSMUWPTLLGMJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as difurocoumarocyclopentenones. These are polycyclic aromatic compounds containing a cyclopenten-2-one ring fused to the coumarin moiety of the difurocoumarin skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Furanocoumarins |
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Direct Parent | Difurocoumarocyclopentenones |
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Alternative Parents | |
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Substituents | - Difurocoumarocyclopentenone
- Difurocoumarin
- Benzopyran
- 1-benzopyran
- Coumaran
- Anisole
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Tetrahydrofuran
- Lactone
- Ketone
- Acetal
- Organoheterocyclic compound
- Ether
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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 | Not Available |
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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 | 245 °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 IndicesUnderivatized |
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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 - Aflatoxin ExB2 GC-MS (Non-derivatized) - 70eV, Positive | splash10-0089-3279000000-f4b69dc5435e5c67ac88 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Aflatoxin ExB2 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Aflatoxin ExB2 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 - Aflatoxin ExB2 10V, Positive-QTOF | splash10-0a4i-1019000000-c709597133fdee4e0240 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin ExB2 20V, Positive-QTOF | splash10-0002-7096000000-f96b74746591b1df6f09 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin ExB2 40V, Positive-QTOF | splash10-0apr-2090000000-aecbf8d30c193c97ec95 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin ExB2 10V, Negative-QTOF | splash10-0a4i-1019000000-62262d5fc289b8226802 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin ExB2 20V, Negative-QTOF | splash10-08fr-2039000000-e22db9e5974b54baa6c3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin ExB2 40V, Negative-QTOF | splash10-0006-7090000000-99aaba11272abdc6b4a2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin ExB2 10V, Positive-QTOF | splash10-0a4i-0009000000-3f8a0a4bce00a1af8ec9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin ExB2 20V, Positive-QTOF | splash10-0a4i-0009000000-f43fb3420020ebdcd8c6 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin ExB2 40V, Positive-QTOF | splash10-0f89-2049000000-5bc2f5245f77c21b14cb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin ExB2 10V, Negative-QTOF | splash10-0bt9-0009000000-b2f57aaf4ae94b5c2ecb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin ExB2 20V, Negative-QTOF | splash10-03di-0029000000-9ff53904860501b456a4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin ExB2 40V, Negative-QTOF | splash10-01pt-3093000000-b61aad64534e48b69de2 | 2021-09-25 | Wishart Lab | View Spectrum |
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