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 23:23:38 UTC |
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Update Date | 2022-03-07 02:55:38 UTC |
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HMDB ID | HMDB0038109 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-Methoxyficifolinol |
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Description | 1-Methoxyficifolinol, also known as 6-oxo-CBD glucoside, belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. 1-Methoxyficifolinol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-methoxyficifolinol has been detected, but not quantified in, root vegetables. This could make 1-methoxyficifolinol a potential biomarker for the consumption of these foods. |
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Structure | COC1=CC2=C(C=C1CC=C(C)C)C1COC3=C(C1O2)C(O)=C(CC=C(C)C)C(O)=C3 InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-11-20(27)17(9-7-15(3)4)25(28)24(23)26(19)31-22(18)12-21(16)29-5/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3 |
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Synonyms | Value | Source |
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3,9-Dihydroxy-1-methoxy-2,8-diprenylpterocarpan | HMDB | 6-oxo-CBD Glucoside | HMDB | 6-Oxocannabidiol glucoside | HMDB |
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Chemical Formula | C26H30O5 |
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Average Molecular Weight | 422.5134 |
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Monoisotopic Molecular Weight | 422.20932407 |
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IUPAC Name | 14-methoxy-4,13-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-3,5-diol |
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Traditional Name | 14-methoxy-4,13-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-3,5-diol |
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CAS Registry Number | 129280-35-9 |
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SMILES | COC1=CC2=C(C=C1CC=C(C)C)C1COC3=C(C1O2)C(O)=C(CC=C(C)C)C(O)=C3 |
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InChI Identifier | InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-11-20(27)17(9-7-15(3)4)25(28)24(23)26(19)31-22(18)12-21(16)29-5/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3 |
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InChI Key | YCYLVHIWXLJVIC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Furanoisoflavonoids |
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Direct Parent | Pterocarpans |
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Alternative Parents | |
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Substituents | - Isoflavanol
- Pterocarpan
- Isoflavan
- Chromane
- Benzopyran
- 1-benzopyran
- Benzofuran
- Coumaran
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Organoheterocyclic compound
- Ether
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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 | |
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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 | 128 - 132 °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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1-Methoxyficifolinol,1TMS,isomer #1 | COC1=CC2=C(C=C1CC=C(C)C)C1COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C1O2 | 3389.0 | Semi standard non polar | 33892256 | 1-Methoxyficifolinol,1TMS,isomer #2 | COC1=CC2=C(C=C1CC=C(C)C)C1COC3=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C3C1O2 | 3405.0 | Semi standard non polar | 33892256 | 1-Methoxyficifolinol,2TMS,isomer #1 | COC1=CC2=C(C=C1CC=C(C)C)C1COC3=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C1O2 | 3354.3 | Semi standard non polar | 33892256 | 1-Methoxyficifolinol,1TBDMS,isomer #1 | COC1=CC2=C(C=C1CC=C(C)C)C1COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C1O2 | 3604.4 | Semi standard non polar | 33892256 | 1-Methoxyficifolinol,1TBDMS,isomer #2 | COC1=CC2=C(C=C1CC=C(C)C)C1COC3=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C3C1O2 | 3652.1 | Semi standard non polar | 33892256 | 1-Methoxyficifolinol,2TBDMS,isomer #1 | COC1=CC2=C(C=C1CC=C(C)C)C1COC3=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C1O2 | 3748.5 | 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 - 1-Methoxyficifolinol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0aor-1039500000-fb154dbd642338f67633 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Methoxyficifolinol GC-MS (2 TMS) - 70eV, Positive | splash10-0udi-1110290000-f251cd09bf6e1d253442 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Methoxyficifolinol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Methoxyficifolinol 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 - 1-Methoxyficifolinol 10V, Positive-QTOF | splash10-00di-0307900000-eaff8ede31f7fe2521ed | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 20V, Positive-QTOF | splash10-014i-2519300000-24fe527935dad13f6359 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 40V, Positive-QTOF | splash10-01b9-7911100000-7be23ccec8cee693baa9 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 10V, Negative-QTOF | splash10-00di-0000900000-d5749e93d04ff51b66af | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 20V, Negative-QTOF | splash10-00di-0016900000-61e60f80f14b5c6a368c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 40V, Negative-QTOF | splash10-05r0-1965100000-f6b47fe1abee1282846c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 10V, Positive-QTOF | splash10-00di-0004900000-9fd8472265ef4648677d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 20V, Positive-QTOF | splash10-07os-0039300000-5fe51328a6ccb20dc5c7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 40V, Positive-QTOF | splash10-0a4l-5329000000-1dad3385f4ddefd2ad98 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 10V, Negative-QTOF | splash10-00di-0000900000-c73d201d664574a3c2af | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 20V, Negative-QTOF | splash10-00xr-0002900000-4599280bf592a085dcfc | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 40V, Negative-QTOF | splash10-016r-1119400000-dc57a971a28d8ea093eb | 2021-09-25 | Wishart Lab | View Spectrum |
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