Record Information |
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Version | 1.0 |
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Creation date | 2020-04-20 17:34:50 UTC |
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Update date | 2020-04-21 18:02:34 UTC |
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Primary ID | FDB112187 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2,3-Epoxyaflatoxin B1 |
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Description | 2,3-Epoxyaflatoxin B1, also known as aflatoxin B1 8,9-epoxide or afb epoxide, 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. 2,3-Epoxyaflatoxin B1 is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,3-Epoxyaflatoxin B1 exists in all living organisms, ranging from bacteria to humans. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C17H12O7 |
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IUPAC name | (3R,4R,6S,8S)-12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.0^{2,10}.0^{3,8}.0^{4,6}.0^{14,18}]icosa-1(13),2(10),11,14(18)-tetraene-17,19-dione |
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InChI Identifier | InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1 |
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InChI Key | KHBXRZGALJGBPA-IRWJRLHMSA-N |
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Isomeric SMILES | [H][C@]12O[C@@H]3O[C@@H]3[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2CCC1=O |
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Average Molecular Weight | 328.273 |
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Monoisotopic Molecular Weight | 328.058302738 |
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Classification |
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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
- Meta-dioxane
- Heteroaromatic compound
- Tetrahydrofuran
- Lactone
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Oxirane
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Ontology | No ontology term |
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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 | 2,3-Epoxyaflatoxin B1, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-2091000000-3e7fccd8ab55a4b8afe0 | Spectrum | Predicted GC-MS | 2,3-Epoxyaflatoxin B1, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2,3-Epoxyaflatoxin B1, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | 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 | splash10-004i-0019000000-fbf1af1a8568f56e50ef | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0096000000-33744bd389e8fca44efe | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fba-2390000000-ec31f9517f188988d668 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0029000000-0cb8f21eba1630039dc1 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-0049000000-b7a57848a1bc684e5b2a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002f-9060000000-53f728c814df49ee82b8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0009000000-a6e8d4715f87e5602d4e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0009000000-d83f4a2899f653ea3031 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ti-0098000000-656b4b27c8e2657b0072 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-3eb691afb29ed57b3f5f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0009000000-9595278280fed091bf1c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056r-1197000000-ef7f7a710cfcfd7ccdd4 | 2021-09-24 | 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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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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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