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 17:39:17 UTC |
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Update Date | 2022-03-07 02:52:43 UTC |
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HMDB ID | HMDB0030828 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol |
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Description | 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. Based on a literature review very few articles have been published on 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol. |
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Structure | COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C(OC)=C1 InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C23H30O7 |
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Average Molecular Weight | 418.4801 |
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Monoisotopic Molecular Weight | 418.199153314 |
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IUPAC Name | 2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol |
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Traditional Name | 2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol |
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CAS Registry Number | 41551-58-0 |
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SMILES | COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C(OC)=C1 |
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InChI Identifier | InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3 |
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InChI Key | KKEKLEUWEJUCRA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Not Available |
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Sub Class | Not Available |
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Direct Parent | Lignans, neolignans and related compounds |
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Alternative Parents | |
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Substituents | - Neolignan skeleton
- Dimethoxybenzene
- M-dimethoxybenzene
- Phenylpropane
- Phenol ether
- Phenoxy compound
- Anisole
- Methoxybenzene
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Secondary alcohol
- Ether
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic alcohol
- Alcohol
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 70 - 72 °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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2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol,1TMS,isomer #1 | C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C)C2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C1 | 2816.2 | Semi standard non polar | 33892256 | 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol,1TBDMS,isomer #1 | C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C(C)(C)C)C2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C1 | 3072.4 | 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 - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kb-0910100000-21110e153717c92128a8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol GC-MS (1 TMS) - 70eV, Positive | splash10-00vr-7590400000-6f61ed13e742ff469486 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol , positive-QTOF | splash10-0006-0900000000-386fdfcd22edd268657c | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol , positive-QTOF | splash10-014l-0900000000-eaed8ec330711105ac71 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 10V, Positive-QTOF | splash10-014i-0221900000-02ee1eecd73761fdae65 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 20V, Positive-QTOF | splash10-01dj-1971200000-6e764638af7d6db55bd8 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 40V, Positive-QTOF | splash10-004i-1920000000-c6d315d8440427efbd93 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 10V, Negative-QTOF | splash10-014i-0310900000-367fd85aee13fe64afc7 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 20V, Negative-QTOF | splash10-00mo-0910100000-6823dbe5a06b45665eeb | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 40V, Negative-QTOF | splash10-004i-0910000000-47c94e841ec4dfcc5fe1 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 10V, Positive-QTOF | splash10-0uxr-0121900000-adb55035efb95a12a3f7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 20V, Positive-QTOF | splash10-004i-0192100000-2d4e1341edff24532a6d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 40V, Positive-QTOF | splash10-014i-3922000000-ce98dc1843745a894d83 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 10V, Negative-QTOF | splash10-014i-0001900000-d54c5f4683fb6a62d883 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 20V, Negative-QTOF | splash10-004i-0912100000-0dd261cd835f4e81fe7a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 40V, Negative-QTOF | splash10-004i-2902100000-15487ce04a0bf8df71cd | 2021-09-25 | Wishart Lab | View Spectrum |
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