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 22:29:24 UTC |
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Update Date | 2022-03-07 02:55:15 UTC |
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HMDB ID | HMDB0037250 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Muscomin |
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Description | Muscomin belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position. Muscomin has been detected, but not quantified in, herbs and spices. This could make muscomin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Muscomin. |
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Structure | COC1=C(O)C2=C(C(=O)C(CC3=CC=C(O)C=C3)CO2)C(O)=C1OC InChI=1S/C18H18O7/c1-23-17-14(21)12-13(20)10(7-9-3-5-11(19)6-4-9)8-25-16(12)15(22)18(17)24-2/h3-6,10,19,21-22H,7-8H2,1-2H3 |
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Synonyms | |
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Chemical Formula | C18H18O7 |
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Average Molecular Weight | 346.3313 |
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Monoisotopic Molecular Weight | 346.10525293 |
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IUPAC Name | 5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | 5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydro-1-benzopyran-4-one |
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CAS Registry Number | 96910-98-4 |
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SMILES | COC1=C(O)C2=C(C(=O)C(CC3=CC=C(O)C=C3)CO2)C(O)=C1OC |
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InChI Identifier | InChI=1S/C18H18O7/c1-23-17-14(21)12-13(20)10(7-9-3-5-11(19)6-4-9)8-25-16(12)15(22)18(17)24-2/h3-6,10,19,21-22H,7-8H2,1-2H3 |
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InChI Key | PGCPWPPPMWXCMG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Homoisoflavonoids |
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Sub Class | Homoisoflavans |
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Direct Parent | Homoisoflavanones |
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Alternative Parents | |
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Substituents | - Homoisoflavanone
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- Anisole
- Aryl ketone
- Aryl alkyl ketone
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Ketone
- Oxacycle
- Ether
- Organoheterocyclic compound
- 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 | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Muscomin,1TMS,isomer #1 | COC1=C(O)C2=C(OCC(CC3=CC=C(O)C=C3)C2=O)C(O[Si](C)(C)C)=C1OC | 3030.6 | Semi standard non polar | 33892256 | Muscomin,1TMS,isomer #2 | COC1=C(O)C2=C(C(=O)C(CC3=CC=C(O[Si](C)(C)C)C=C3)CO2)C(O)=C1OC | 3021.8 | Semi standard non polar | 33892256 | Muscomin,1TMS,isomer #3 | COC1=C(O)C2=C(C(=O)C(CC3=CC=C(O)C=C3)CO2)C(O[Si](C)(C)C)=C1OC | 3049.9 | Semi standard non polar | 33892256 | Muscomin,2TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C2=C(C(=O)C(CC3=CC=C(O)C=C3)CO2)C(O[Si](C)(C)C)=C1OC | 2978.6 | Semi standard non polar | 33892256 | Muscomin,2TMS,isomer #2 | COC1=C(O)C2=C(OCC(CC3=CC=C(O[Si](C)(C)C)C=C3)C2=O)C(O[Si](C)(C)C)=C1OC | 2993.6 | Semi standard non polar | 33892256 | Muscomin,2TMS,isomer #3 | COC1=C(O)C2=C(C(=O)C(CC3=CC=C(O[Si](C)(C)C)C=C3)CO2)C(O[Si](C)(C)C)=C1OC | 2988.6 | Semi standard non polar | 33892256 | Muscomin,3TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C2=C(C(=O)C(CC3=CC=C(O[Si](C)(C)C)C=C3)CO2)C(O[Si](C)(C)C)=C1OC | 2963.0 | Semi standard non polar | 33892256 | Muscomin,1TBDMS,isomer #1 | COC1=C(O)C2=C(OCC(CC3=CC=C(O)C=C3)C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC | 3251.2 | Semi standard non polar | 33892256 | Muscomin,1TBDMS,isomer #2 | COC1=C(O)C2=C(C(=O)C(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)CO2)C(O)=C1OC | 3253.9 | Semi standard non polar | 33892256 | Muscomin,1TBDMS,isomer #3 | COC1=C(O)C2=C(C(=O)C(CC3=CC=C(O)C=C3)CO2)C(O[Si](C)(C)C(C)(C)C)=C1OC | 3276.1 | Semi standard non polar | 33892256 | Muscomin,2TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)C(CC3=CC=C(O)C=C3)CO2)C(O[Si](C)(C)C(C)(C)C)=C1OC | 3381.0 | Semi standard non polar | 33892256 | Muscomin,2TBDMS,isomer #2 | COC1=C(O)C2=C(OCC(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2=O)C(O[Si](C)(C)C(C)(C)C)=C1OC | 3436.2 | Semi standard non polar | 33892256 | Muscomin,2TBDMS,isomer #3 | COC1=C(O)C2=C(C(=O)C(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)CO2)C(O[Si](C)(C)C(C)(C)C)=C1OC | 3456.1 | Semi standard non polar | 33892256 | Muscomin,3TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)C(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)CO2)C(O[Si](C)(C)C(C)(C)C)=C1OC | 3567.6 | Semi standard non polar | 33892256 |
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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 - Muscomin GC-MS (Non-derivatized) - 70eV, Positive | splash10-066r-1719000000-696c99a82deed5a4c9b6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muscomin GC-MS (3 TMS) - 70eV, Positive | splash10-0002-1500490000-97863b172aa5cf88375c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muscomin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Muscomin 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 - Muscomin 10V, Positive-QTOF | splash10-0002-0449000000-0f03b1491ccc3c176aaa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muscomin 20V, Positive-QTOF | splash10-03di-0953000000-6d190886418596f8b835 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muscomin 40V, Positive-QTOF | splash10-0a59-1910000000-d6f4f3979c46b7d7cddc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muscomin 10V, Negative-QTOF | splash10-0002-0339000000-261a61e3e18a0b535379 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muscomin 20V, Negative-QTOF | splash10-00u2-0988000000-06203c7365476f42f476 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muscomin 40V, Negative-QTOF | splash10-00di-9750000000-4886631f80dc356973c9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muscomin 10V, Positive-QTOF | splash10-0002-0009000000-5d0dc1e8f83ab8aba6a3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muscomin 20V, Positive-QTOF | splash10-0002-0119000000-055e801cd04f6afde5b0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muscomin 40V, Positive-QTOF | splash10-0pbj-1891000000-0825f258f1f3dc6a0b38 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muscomin 10V, Negative-QTOF | splash10-0002-0009000000-331fdd57db13a1e47ca2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muscomin 20V, Negative-QTOF | splash10-0002-0369000000-4a074447b215f1ab4bd8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muscomin 40V, Negative-QTOF | splash10-00dj-5962000000-72e02f42b69125803c0c | 2021-09-22 | Wishart Lab | View Spectrum |
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