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 22:21:19 UTC |
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Update Date | 2022-03-07 02:55:11 UTC |
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HMDB ID | HMDB0037111 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Musanolone C |
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Description | Musanolone C belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. Musanolone C has been detected, but not quantified in, fruits. This could make musanolone C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Musanolone C. |
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Structure | OC1C(O)C2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=C(O)C=C1 InChI=1S/C19H14O4/c20-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(22)19(23)17(14)21/h1-9,17,19-21,23H |
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Synonyms | Not Available |
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Chemical Formula | C19H14O4 |
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Average Molecular Weight | 306.3121 |
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Monoisotopic Molecular Weight | 306.089208936 |
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IUPAC Name | 2,3-dihydroxy-9-(4-hydroxyphenyl)-2,3-dihydro-1H-phenalen-1-one |
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Traditional Name | 2,3-dihydroxy-9-(4-hydroxyphenyl)-2,3-dihydrophenalen-1-one |
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CAS Registry Number | Not Available |
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SMILES | OC1C(O)C2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C19H14O4/c20-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(22)19(23)17(14)21/h1-9,17,19-21,23H |
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InChI Key | HQIRTAPJDZWJHS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Phenylnaphthalenes |
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Direct Parent | Phenylnaphthalenes |
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Alternative Parents | |
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Substituents | - Phenylnaphthalene
- Phenalane
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- 1,2-diol
- Ketone
- Secondary alcohol
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Musanolone C,1TMS,isomer #1 | C[Si](C)(C)OC1C(=O)C2=C3C(=CC=CC3=CC=C2C2=CC=C(O)C=C2)C1O | 3302.7 | Semi standard non polar | 33892256 | Musanolone C,1TMS,isomer #2 | C[Si](C)(C)OC1C2=C3C(=C(C4=CC=C(O)C=C4)C=CC3=CC=C2)C(=O)C1O | 3306.8 | Semi standard non polar | 33892256 | Musanolone C,1TMS,isomer #3 | C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(=O)C(O)C4O)C=C1 | 3289.8 | Semi standard non polar | 33892256 | Musanolone C,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(=O)C(O[Si](C)(C)C)C4O)C=C1 | 3193.2 | Semi standard non polar | 33892256 | Musanolone C,2TMS,isomer #2 | C[Si](C)(C)OC1C(=O)C2=C3C(=CC=CC3=CC=C2C2=CC=C(O)C=C2)C1O[Si](C)(C)C | 3196.5 | Semi standard non polar | 33892256 | Musanolone C,2TMS,isomer #3 | C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(=O)C(O)C4O[Si](C)(C)C)C=C1 | 3205.9 | Semi standard non polar | 33892256 | Musanolone C,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(=O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C1 | 3099.8 | Semi standard non polar | 33892256 | Musanolone C,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C(=O)C2=C3C(=CC=CC3=CC=C2C2=CC=C(O)C=C2)C1O | 3523.9 | Semi standard non polar | 33892256 | Musanolone C,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1C2=C3C(=C(C4=CC=C(O)C=C4)C=CC3=CC=C2)C(=O)C1O | 3535.9 | Semi standard non polar | 33892256 | Musanolone C,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(=O)C(O)C4O)C=C1 | 3525.9 | Semi standard non polar | 33892256 | Musanolone C,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(=O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C1 | 3648.9 | Semi standard non polar | 33892256 | Musanolone C,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1C(=O)C2=C3C(=CC=CC3=CC=C2C2=CC=C(O)C=C2)C1O[Si](C)(C)C(C)(C)C | 3648.1 | Semi standard non polar | 33892256 | Musanolone C,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(=O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C1 | 3692.6 | Semi standard non polar | 33892256 | Musanolone C,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC=C4C3=C2C(=O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C1 | 3775.5 | 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 - Musanolone C GC-MS (Non-derivatized) - 70eV, Positive | splash10-002b-0090000000-d489c2405f4a707c0a5d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Musanolone C GC-MS (3 TMS) - 70eV, Positive | splash10-05di-5001940000-21e012a20d165bcd9122 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Musanolone C 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 - Musanolone C 10V, Positive-QTOF | splash10-0a4i-0039000000-c9456edc9e55ee1a0e85 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone C 20V, Positive-QTOF | splash10-0a4r-0093000000-1dae0f1b1d24c63a945a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone C 40V, Positive-QTOF | splash10-00lb-0090000000-4c4759a48274fcf6e29a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone C 10V, Negative-QTOF | splash10-0a4i-0009000000-560dddeed797be6de6ab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone C 20V, Negative-QTOF | splash10-0a4i-0049000000-92444332621f168af055 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone C 40V, Negative-QTOF | splash10-00kb-0090000000-81be5d743761f1144053 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone C 10V, Positive-QTOF | splash10-0a4i-0029000000-957e1ba843482d99d574 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone C 20V, Positive-QTOF | splash10-052r-0095000000-4da20a0d7deaf8d4fcf3 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone C 40V, Positive-QTOF | splash10-006t-0090000000-68f8ebe145f1908f5a04 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone C 10V, Negative-QTOF | splash10-0a4i-0009000000-42ed0a7901a822b9c40e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone C 20V, Negative-QTOF | splash10-0a4j-0089000000-bd4c18f96fd1f93399b2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone C 40V, Negative-QTOF | splash10-000b-0090000000-57f353a8b8ef46d9cc16 | 2021-09-25 | Wishart Lab | View Spectrum |
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