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 18:03:22 UTC |
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Update Date | 2022-03-07 02:53:40 UTC |
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HMDB ID | HMDB0033340 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Mollicellin B |
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Description | Mollicellin B belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Mollicellin B is an extremely weak basic (essentially neutral) compound (based on its pKa). Production by Chaetomium subspecies and mutagenic mycotoxin. |
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Structure | CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C=C2OC(C)(C)CC(=O)C2=C1C InChI=1S/C21H18O7/c1-9-5-12(23)11(8-22)19-16(9)20(25)27-18-10(2)17-13(24)7-21(3,4)28-14(17)6-15(18)26-19/h5-6,8,23H,7H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H18O7 |
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Average Molecular Weight | 382.3634 |
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Monoisotopic Molecular Weight | 382.10525293 |
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IUPAC Name | 5-hydroxy-7,12,16,16-tetramethyl-9,14-dioxo-2,10,17-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde |
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Traditional Name | 5-hydroxy-7,12,16,16-tetramethyl-9,14-dioxo-2,10,17-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde |
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CAS Registry Number | 68455-07-2 |
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SMILES | CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C=C2OC(C)(C)CC(=O)C2=C1C |
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InChI Identifier | InChI=1S/C21H18O7/c1-9-5-12(23)11(8-22)19-16(9)20(25)27-18-10(2)17-13(24)7-21(3,4)28-14(17)6-15(18)26-19/h5-6,8,23H,7H2,1-4H3 |
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InChI Key | OMOOHFQAZTVBPK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | 2,2-dimethyl-1-benzopyrans |
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Alternative Parents | |
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Substituents | - 2,2-dimethyl-1-benzopyran
- Chromone
- Diaryl ether
- Aryl ketone
- Aryl alkyl ketone
- Alkyl aryl ether
- 1,4-dioxepine
- 1-hydroxy-2-unsubstituted benzenoid
- Aryl-aldehyde
- Dioxepine
- Benzenoid
- Vinylogous acid
- Carboxylic acid ester
- Ketone
- Lactone
- Ether
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aldehyde
- 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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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 | 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 - Mollicellin B GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-1449000000-6566066d6bf7ed107989 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mollicellin B GC-MS (1 TMS) - 70eV, Positive | splash10-00dr-3184900000-990176e3e229b0200ac3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mollicellin B GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mollicellin B 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 - Mollicellin B 10V, Positive-QTOF | splash10-001i-0019000000-25a486a0a7554a7b89bd | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mollicellin B 20V, Positive-QTOF | splash10-003r-1229000000-debf93faa84d5ee23fc7 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mollicellin B 40V, Positive-QTOF | splash10-0bvi-5911000000-ccdaecdcee7758c14289 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mollicellin B 10V, Negative-QTOF | splash10-001i-0009000000-1d7899033084ad7a21af | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mollicellin B 20V, Negative-QTOF | splash10-001i-1009000000-887de0db075612d2a674 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mollicellin B 40V, Negative-QTOF | splash10-0a4i-9532000000-06b212c2915980bde9f8 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mollicellin B 10V, Negative-QTOF | splash10-0f89-0009000000-bc503cbcff3bfc0abf37 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mollicellin B 20V, Negative-QTOF | splash10-0f89-0009000000-273b3dc2dcf5cf24d9c3 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mollicellin B 40V, Negative-QTOF | splash10-0002-1096000000-68f4a04c818ead45b8ad | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mollicellin B 10V, Positive-QTOF | splash10-001i-0009000000-f5b810b3d9f2d17cf019 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mollicellin B 20V, Positive-QTOF | splash10-00lu-0019000000-29b9a9e9dfbc1caa366a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mollicellin B 40V, Positive-QTOF | splash10-002e-2169000000-ccee1a59a212312d9d2a | 2021-09-25 | Wishart Lab | View Spectrum |
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