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 18:47:00 UTC |
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Update Date | 2022-03-07 02:53:57 UTC |
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HMDB ID | HMDB0034008 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Methylnissolin |
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Description | Methylnissolin, also known as astrapterocarpan, belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, methylnissolin is considered to be a flavonoid lipid molecule. Methylnissolin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, methylnissolin has been detected, but not quantified in, alfalfa and pulses. This could make methylnissolin a potential biomarker for the consumption of these foods. |
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Structure | COC1=C(OC)C2=C(C=C1)C1COC3=C(C=CC(O)=C3)C1O2 InChI=1S/C17H16O5/c1-19-13-6-5-10-12-8-21-14-7-9(18)3-4-11(14)15(12)22-16(10)17(13)20-2/h3-7,12,15,18H,8H2,1-2H3 |
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Synonyms | Value | Source |
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10-Methoxymedicarpin | HMDB | 3-Hydroxy-9,10-dimethoxypterocarpan | HMDB | Astrapterocarpan | HMDB |
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Chemical Formula | C17H16O5 |
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Average Molecular Weight | 300.3059 |
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Monoisotopic Molecular Weight | 300.099773622 |
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IUPAC Name | 14,15-dimethoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-ol |
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Traditional Name | 14,15-dimethoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-ol |
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CAS Registry Number | 73340-41-7 |
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SMILES | COC1=C(OC)C2=C(C=C1)C1COC3=C(C=CC(O)=C3)C1O2 |
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InChI Identifier | InChI=1S/C17H16O5/c1-19-13-6-5-10-12-8-21-14-7-9(18)3-4-11(14)15(12)22-16(10)17(13)20-2/h3-7,12,15,18H,8H2,1-2H3 |
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InChI Key | UOVGCLXUTLXAEC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. |
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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 | Furanoisoflavonoids |
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Direct Parent | Pterocarpans |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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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 | 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 - Methylnissolin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ru9-0490000000-7b7b87b3c375cc5fbd7c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methylnissolin GC-MS (1 TMS) - 70eV, Positive | splash10-0adi-2329000000-7af9e37010c0dfada26f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methylnissolin 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 - Methylnissolin 10V, Positive-QTOF | splash10-0udi-0019000000-2486ecb82882a86c39f7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylnissolin 20V, Positive-QTOF | splash10-0udi-0169000000-d687330f56b5384c52cd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylnissolin 40V, Positive-QTOF | splash10-00xs-9870000000-1f3f4dbb27287c4110de | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylnissolin 10V, Negative-QTOF | splash10-0002-0090000000-89e39719e9c02d923511 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylnissolin 20V, Negative-QTOF | splash10-0002-0090000000-7d343563881b9782e9af | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylnissolin 40V, Negative-QTOF | splash10-0gx0-0490000000-e2d5a07be005e0329ea4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylnissolin 10V, Negative-QTOF | splash10-0002-0090000000-c8e04b941de97dd002f4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylnissolin 20V, Negative-QTOF | splash10-0002-0090000000-89e3db12b1a28200d297 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylnissolin 40V, Negative-QTOF | splash10-0f6t-0390000000-f1abac09a375810c67d5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylnissolin 10V, Positive-QTOF | splash10-0udi-0009000000-7fd5921050e52686aed7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylnissolin 20V, Positive-QTOF | splash10-0udi-0109000000-d2103f39dd75204ef847 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylnissolin 40V, Positive-QTOF | splash10-00r2-0950000000-c6372111becdc61e34ab | 2021-09-24 | Wishart Lab | View Spectrum |
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