Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 03:08:18 UTC |
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Update Date | 2022-03-07 02:57:01 UTC |
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HMDB ID | HMDB0041451 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Musanolone F |
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Description | Musanolone F 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 F has been detected, but not quantified in, fruits. This could make musanolone F a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Musanolone F. |
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Structure | COC1=C(O)C=CC(=C1)C1=C2C(=O)C(O)=CC3=CC=CC(C=C1)=C23 InChI=1S/C20H14O4/c1-24-17-10-12(6-8-15(17)21)14-7-5-11-3-2-4-13-9-16(22)20(23)19(14)18(11)13/h2-10,21-22H,1H3 |
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Synonyms | Value | Source |
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2-Hydroxy-9-(4-hydroxy-3-methoxyphenyl)-1H-phenalen-1-one | HMDB |
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Chemical Formula | C20H14O4 |
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Average Molecular Weight | 318.3228 |
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Monoisotopic Molecular Weight | 318.089208936 |
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IUPAC Name | 2-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-1H-phenalen-1-one |
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Traditional Name | 2-hydroxy-9-(4-hydroxy-3-methoxyphenyl)phenalen-1-one |
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CAS Registry Number | 173560-66-2 |
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SMILES | COC1=C(O)C=CC(=C1)C1=C2C(=O)C(O)=CC3=CC=CC(C=C1)=C23 |
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InChI Identifier | InChI=1S/C20H14O4/c1-24-17-10-12(6-8-15(17)21)14-7-5-11-3-2-4-13-9-16(22)20(23)19(14)18(11)13/h2-10,21-22H,1H3 |
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InChI Key | GMSAUUARBZSDEJ-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
- Phenalen-1-one
- Phenalen
- Methoxyphenol
- Anisole
- Phenoxy compound
- Phenol ether
- Aryl ketone
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Ketone
- Ether
- Enol
- Organic oxygen compound
- Organooxygen 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 182 - 183 °C | 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 F,1TMS,isomer #1 | COC1=CC(C2=CC=C3C=CC=C4C=C(O)C(=O)C2=C43)=CC=C1O[Si](C)(C)C | 3292.1 | Semi standard non polar | 33892256 | Musanolone F,1TMS,isomer #2 | COC1=CC(C2=CC=C3C=CC=C4C=C(O[Si](C)(C)C)C(=O)C2=C43)=CC=C1O | 3336.0 | Semi standard non polar | 33892256 | Musanolone F,2TMS,isomer #1 | COC1=CC(C2=CC=C3C=CC=C4C=C(O[Si](C)(C)C)C(=O)C2=C43)=CC=C1O[Si](C)(C)C | 3258.4 | Semi standard non polar | 33892256 | Musanolone F,1TBDMS,isomer #1 | COC1=CC(C2=CC=C3C=CC=C4C=C(O)C(=O)C2=C43)=CC=C1O[Si](C)(C)C(C)(C)C | 3529.2 | Semi standard non polar | 33892256 | Musanolone F,1TBDMS,isomer #2 | COC1=CC(C2=CC=C3C=CC=C4C=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C43)=CC=C1O | 3534.4 | Semi standard non polar | 33892256 | Musanolone F,2TBDMS,isomer #1 | COC1=CC(C2=CC=C3C=CC=C4C=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C43)=CC=C1O[Si](C)(C)C(C)(C)C | 3706.5 | 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 F GC-MS (Non-derivatized) - 70eV, Positive | splash10-01p9-0092000000-289733d54fa7370b94b8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Musanolone F GC-MS (2 TMS) - 70eV, Positive | splash10-006t-7005900000-d34986c927909f386b11 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Musanolone F GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Musanolone F 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 F 10V, Negative-QTOF | splash10-014i-0009000000-0b956606ffad91aa72e4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone F 20V, Negative-QTOF | splash10-014i-0019000000-22285b7d4a69d293ed0b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone F 40V, Negative-QTOF | splash10-0fkj-1092000000-e688d8447538e3e32435 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone F 10V, Negative-QTOF | splash10-014i-0009000000-2a32a275238f5b62d2f6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone F 20V, Negative-QTOF | splash10-014i-0009000000-88d91cb48c826413f159 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone F 40V, Negative-QTOF | splash10-0gc0-0092000000-f5e9335cd3dc8c4e91c2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone F 10V, Positive-QTOF | splash10-014i-0009000000-608201ee8ed598ee6f3d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone F 20V, Positive-QTOF | splash10-00ko-0094000000-fc4d345c728ad6b5e3fc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone F 40V, Positive-QTOF | splash10-0002-0191000000-23d3148aa0f57ec65687 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone F 10V, Positive-QTOF | splash10-014i-0009000000-5e4578a2a03845fe7873 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone F 20V, Positive-QTOF | splash10-014i-0039000000-8a24cbc19a2a2c7d708d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Musanolone F 40V, Positive-QTOF | splash10-03dj-0090000000-35bf9e2993a56d13142e | 2021-09-22 | Wishart Lab | View Spectrum |
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