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 17:37:03 UTC |
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Update Date | 2022-03-07 02:52:34 UTC |
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HMDB ID | HMDB0030480 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Aflatoxin M2 |
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Description | Trace mycotoxin of Aspergillus flavus [CCD].Aflatoxins are naturally occurring mycotoxins that are produced by many species of Aspergillus, a fungus, most notably Aspergillus flavus and Aspergillus parasiticus. Aflatoxins are toxic and among the most carcinogenic substances known. Aflatoxin M2 is a metabolite of aflatoxin B2 in milk of cattle fed on contaminated foods. (Wikipedia) |
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Structure | [H][C@]12OCC[C@@]1(O)C1=C3OC(=O)C4=C(CCC4=O)C3=C(OC)C=C1O2 InChI=1S/C17H14O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h6,16,20H,2-5H2,1H3/t16-,17-/m1/s1 |
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Synonyms | Value | Source |
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4-Hydroxyaflatoxin b2 | HMDB | Aflatoxin m2 | MeSH |
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Chemical Formula | C17H14O7 |
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Average Molecular Weight | 330.2889 |
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Monoisotopic Molecular Weight | 330.073952802 |
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IUPAC Name | (3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1,9,11,13(17)-tetraene-16,18-dione |
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Traditional Name | (3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1,9,11,13(17)-tetraene-16,18-dione |
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CAS Registry Number | 6885-57-0 |
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SMILES | [H][C@]12OCC[C@@]1(O)C1=C3OC(=O)C4=C(CCC4=O)C3=C(OC)C=C1O2 |
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InChI Identifier | InChI=1S/C17H14O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h6,16,20H,2-5H2,1H3/t16-,17-/m1/s1 |
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InChI Key | OQLKWHFMUPJCJY-IAGOWNOFSA-N |
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Chemical Taxonomy |
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Description | 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 ketone
- Aryl alkyl ketone
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Tetrahydrofuran
- Tertiary alcohol
- Ketone
- Lactone
- Oxacycle
- Ether
- Acetal
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- 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 | Not Available |
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Role | Not Available |
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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 | 293 °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 - Aflatoxin M2 GC-MS (Non-derivatized) - 70eV, Positive | splash10-0w2i-2096000000-9169075ddefa9937a8c1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Aflatoxin M2 GC-MS (1 TMS) - 70eV, Positive | splash10-00di-3009000000-8c418faf6d2e754e0c73 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Aflatoxin M2 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Aflatoxin M2 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 M2 10V, Positive-QTOF | splash10-001i-0019000000-94f62e69bd0d52772405 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin M2 20V, Positive-QTOF | splash10-01q9-0059000000-fa3fc661e4bc419233b9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin M2 40V, Positive-QTOF | splash10-0hkj-1490000000-bcc2cd2fa3e943cb5ef1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin M2 10V, Negative-QTOF | splash10-004i-0029000000-b43270ba63b1187cc92f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin M2 20V, Negative-QTOF | splash10-004i-0049000000-7bf4268d538716c4e36b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin M2 40V, Negative-QTOF | splash10-004u-3290000000-947d0efb5db15f150991 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin M2 10V, Positive-QTOF | splash10-001i-0009000000-931b28fcfeb1b8f804fe | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin M2 20V, Positive-QTOF | splash10-001i-0009000000-68ab2d4747d7cf17f255 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin M2 40V, Positive-QTOF | splash10-0udr-0059000000-a00ef4dc804d9d9aa603 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin M2 10V, Negative-QTOF | splash10-004i-0009000000-8e9d1a384717180cd0e2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin M2 20V, Negative-QTOF | splash10-004i-0039000000-1dc9c79fc672518bc895 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aflatoxin M2 40V, Negative-QTOF | splash10-0gxt-0496000000-ef1b0510e40b34d6a5bb | 2021-09-25 | Wishart Lab | View Spectrum |
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