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 17:36:48 UTC |
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Update Date | 2022-03-07 02:52:33 UTC |
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HMDB ID | HMDB0030439 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Fragransol D |
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Description | Fragransol D belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Fragransol D has been detected, but not quantified in, herbs and spices and nutmegs (Myristica fragrans). This could make fragransol D a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Fragransol D. |
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Structure | COC1=CC(\C=C\CO)=CC2=C1OC(C2C)C1=CC(OC)=C2OCOC2=C1 InChI=1S/C21H22O6/c1-12-15-7-13(5-4-6-22)8-16(23-2)20(15)27-19(12)14-9-17(24-3)21-18(10-14)25-11-26-21/h4-5,7-10,12,19,22H,6,11H2,1-3H3/b5-4+ |
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Synonyms | Not Available |
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Chemical Formula | C21H22O6 |
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Average Molecular Weight | 370.3958 |
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Monoisotopic Molecular Weight | 370.141638436 |
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IUPAC Name | (2E)-3-[7-methoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol |
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Traditional Name | (2E)-3-[7-methoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol |
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CAS Registry Number | 114892-43-2 |
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SMILES | COC1=CC(\C=C\CO)=CC2=C1OC(C2C)C1=CC(OC)=C2OCOC2=C1 |
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InChI Identifier | InChI=1S/C21H22O6/c1-12-15-7-13(5-4-6-22)8-16(23-2)20(15)27-19(12)14-9-17(24-3)21-18(10-14)25-11-26-21/h4-5,7-10,12,19,22H,6,11H2,1-3H3/b5-4+ |
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InChI Key | ALMMZKOPVITQNK-SNAWJCMRSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | 2-arylbenzofuran flavonoids |
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Sub Class | Not Available |
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Direct Parent | 2-arylbenzofuran flavonoids |
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Alternative Parents | |
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Substituents | - 2-arylbenzofuran flavonoid
- Neolignan skeleton
- Coumaran
- Benzodioxole
- Benzofuran
- Styrene
- Anisole
- Alkyl aryl ether
- Benzenoid
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Alcohol
- 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 | 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 | 1.66 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 - Fragransol D GC-MS (Non-derivatized) - 70eV, Positive | splash10-0kdu-0009000000-a55dd54ee094ad34a041 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fragransol D GC-MS (1 TMS) - 70eV, Positive | splash10-00ba-8209700000-b23c02d38e16ddb59bcf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fragransol D 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 - Fragransol D 10V, Positive-QTOF | splash10-0uk9-0009000000-b719753f90c137c44151 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransol D 20V, Positive-QTOF | splash10-0w29-1309000000-7bce6ce4f3c65acbe57e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransol D 40V, Positive-QTOF | splash10-05a9-2902000000-1dded13fef74256694d3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransol D 10V, Negative-QTOF | splash10-014i-0009000000-579774c0e70ec3deb262 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransol D 20V, Negative-QTOF | splash10-0gi9-0009000000-92a90443d36bf7653a42 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransol D 40V, Negative-QTOF | splash10-007k-3279000000-6a415c8aa0c50f0cd96a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransol D 10V, Negative-QTOF | splash10-014i-0009000000-cbfc7f5a8c65829a9a2e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransol D 20V, Negative-QTOF | splash10-016r-0009000000-6b2dc7a03f1095f2827a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransol D 40V, Negative-QTOF | splash10-01b9-0119000000-0b77a736f87764f78d6d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransol D 10V, Positive-QTOF | splash10-0fk9-0009000000-46aae61c7f9de222c041 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransol D 20V, Positive-QTOF | splash10-0uk9-0229000000-7db332bcf64ae6fb81f9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransol D 40V, Positive-QTOF | splash10-0udi-0669000000-f5827062bace6a15def9 | 2021-09-24 | Wishart Lab | View Spectrum |
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