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 18:16:35 UTC |
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Update Date | 2022-03-07 02:53:45 UTC |
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HMDB ID | HMDB0033539 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Fragransin D1 |
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Description | Fragransin D1 belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. Fragransin D1 has been detected, but not quantified in, herbs and spices and nutmegs (Myristica fragrans). This could make fragransin D1 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Fragransin D1. |
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Structure | COC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(OC)C(OC)=C1 InChI=1S/C22H28O6/c1-12-13(2)21(15-10-18(25-4)22(27-6)19(11-15)26-5)28-20(12)14-7-8-16(23)17(9-14)24-3/h7-13,20-21,23H,1-6H3 |
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Synonyms | Value | Source |
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(+)-Fragransin D1 | HMDB | 4'-Hydroxy-3,3',4,5-tetramethoxy-7,7'-epoxylignan | HMDB |
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Chemical Formula | C22H28O6 |
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Average Molecular Weight | 388.4541 |
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Monoisotopic Molecular Weight | 388.188588628 |
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IUPAC Name | 4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-methoxyphenol |
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Traditional Name | 4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-methoxyphenol |
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CAS Registry Number | 114394-21-7 |
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SMILES | COC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(OC)C(OC)=C1 |
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InChI Identifier | InChI=1S/C22H28O6/c1-12-13(2)21(15-10-18(25-4)22(27-6)19(11-15)26-5)28-20(12)14-7-8-16(23)17(9-14)24-3/h7-13,20-21,23H,1-6H3 |
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InChI Key | XEDYWOVSWKYCOS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Furanoid lignans |
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Sub Class | Tetrahydrofuran lignans |
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Direct Parent | 7,7'-epoxylignans |
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Alternative Parents | |
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Substituents | - 7,7p-epoxylignan
- Dibenzylbutane lignan skeleton
- Methoxyphenol
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Tetrahydrofuran
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | 1.7 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 - Fragransin D1 GC-MS (Non-derivatized) - 70eV, Positive | splash10-001u-0942000000-c9cb530494693c2563a0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fragransin D1 GC-MS (1 TMS) - 70eV, Positive | splash10-0012-1390300000-5411c58863f67fdfaa08 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fragransin D1 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fragransin D1 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 - Fragransin D1 10V, Positive-QTOF | splash10-000i-3229000000-394e1d32f59fc10782c9 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin D1 20V, Positive-QTOF | splash10-0k9i-3496000000-57d8c97e206f103bc8ed | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin D1 40V, Positive-QTOF | splash10-0zfr-9722000000-5ee1b3689995e4e51805 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin D1 10V, Negative-QTOF | splash10-000i-0109000000-c261902255338e270ab1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin D1 20V, Negative-QTOF | splash10-0079-0019000000-3c4234e68dc0cca33cf0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin D1 40V, Negative-QTOF | splash10-059l-4469000000-9912ad2f6cb8ac30d591 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin D1 10V, Negative-QTOF | splash10-000i-0009000000-7f16ac45973a6479b3e5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin D1 20V, Negative-QTOF | splash10-000i-0129000000-9db96cb87a47cb62c6e3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin D1 40V, Negative-QTOF | splash10-052r-0096000000-24ace37405ab53b0c577 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin D1 10V, Positive-QTOF | splash10-000i-0019000000-ea467ab23f4d3a0b2ad5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin D1 20V, Positive-QTOF | splash10-000i-1779000000-0e2578cb2fb0c6d117b7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin D1 40V, Positive-QTOF | splash10-000i-1793000000-244a1ae0d4b353a62ed2 | 2021-09-24 | Wishart Lab | View Spectrum |
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