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 18:47:13 UTC |
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Update Date | 2022-03-07 02:53:57 UTC |
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HMDB ID | HMDB0034012 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,4-Dihydroxy-9-methoxypterocarpan |
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Description | 3,4-Dihydroxy-9-methoxypterocarpan, also known as 4-hydroxymedicarpin, 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. Thus, 3,4-dihydroxy-9-methoxypterocarpan is considered to be a flavonoid lipid molecule. 3,4-Dihydroxy-9-methoxypterocarpan is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 3,4-dihydroxy-9-methoxypterocarpan has been detected, but not quantified in, herbs and spices and pulses. This could make 3,4-dihydroxy-9-methoxypterocarpan a potential biomarker for the consumption of these foods. |
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Structure | COC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3O)C1O2 InChI=1S/C16H14O5/c1-19-8-2-3-9-11-7-20-16-10(4-5-12(17)14(16)18)15(11)21-13(9)6-8/h2-6,11,15,17-18H,7H2,1H3 |
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Synonyms | Value | Source |
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4-Hydroxymedicarpin | HMDB |
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Chemical Formula | C16H14O5 |
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Average Molecular Weight | 286.2794 |
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Monoisotopic Molecular Weight | 286.084123558 |
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IUPAC Name | 14-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,6-diol |
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Traditional Name | 14-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,6-diol |
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CAS Registry Number | 53950-54-2 |
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SMILES | COC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3O)C1O2 |
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InChI Identifier | InChI=1S/C16H14O5/c1-19-8-2-3-9-11-7-20-16-10(4-5-12(17)14(16)18)15(11)21-13(9)6-8/h2-6,11,15,17-18H,7H2,1H3 |
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InChI Key | YRFDJOAWSXSLMG-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 | Not Available |
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Substituents | Not Available |
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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 | 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 | 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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3,4-Dihydroxy-9-methoxypterocarpan,1TMS,isomer #1 | COC1=CC=C2C(=C1)OC1C3=CC=C(O[Si](C)(C)C)C(O)=C3OCC21 | 2724.6 | Semi standard non polar | 33892256 | 3,4-Dihydroxy-9-methoxypterocarpan,1TMS,isomer #2 | COC1=CC=C2C(=C1)OC1C3=CC=C(O)C(O[Si](C)(C)C)=C3OCC21 | 2670.4 | Semi standard non polar | 33892256 | 3,4-Dihydroxy-9-methoxypterocarpan,2TMS,isomer #1 | COC1=CC=C2C(=C1)OC1C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OCC21 | 2708.5 | Semi standard non polar | 33892256 | 3,4-Dihydroxy-9-methoxypterocarpan,1TBDMS,isomer #1 | COC1=CC=C2C(=C1)OC1C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OCC21 | 2991.4 | Semi standard non polar | 33892256 | 3,4-Dihydroxy-9-methoxypterocarpan,1TBDMS,isomer #2 | COC1=CC=C2C(=C1)OC1C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OCC21 | 2933.7 | Semi standard non polar | 33892256 | 3,4-Dihydroxy-9-methoxypterocarpan,2TBDMS,isomer #1 | COC1=CC=C2C(=C1)OC1C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3OCC21 | 3180.1 | 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 - 3,4-Dihydroxy-9-methoxypterocarpan GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fs-0790000000-ba71b409fadb1d3269f9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4-Dihydroxy-9-methoxypterocarpan GC-MS (2 TMS) - 70eV, Positive | splash10-06di-4469600000-0a5f3efa5d73525aa0fe | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4-Dihydroxy-9-methoxypterocarpan GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4-Dihydroxy-9-methoxypterocarpan 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 - 3,4-Dihydroxy-9-methoxypterocarpan 10V, Positive-QTOF | splash10-002r-0690000000-f70c15b4e9ca3a937f43 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-9-methoxypterocarpan 20V, Positive-QTOF | splash10-002r-0790000000-f6b1882162bfa73a4489 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-9-methoxypterocarpan 40V, Positive-QTOF | splash10-016r-9600000000-5ee58d5c75f2ae3e9ca2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-9-methoxypterocarpan 10V, Negative-QTOF | splash10-000i-0090000000-71f54f138334c0235fcd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-9-methoxypterocarpan 20V, Negative-QTOF | splash10-000i-0090000000-f434556d516953340de0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-9-methoxypterocarpan 40V, Negative-QTOF | splash10-0a4r-2960000000-ba5b6733b84f8f0ef91f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-9-methoxypterocarpan 10V, Positive-QTOF | splash10-000i-0090000000-b239d41c6032c85540b2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-9-methoxypterocarpan 20V, Positive-QTOF | splash10-01p9-0980000000-d42a32196bc6ddaa5409 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-9-methoxypterocarpan 40V, Positive-QTOF | splash10-03di-0910000000-8b3c5e67ae4b1bfc6da0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-9-methoxypterocarpan 10V, Negative-QTOF | splash10-000i-0090000000-14912e1703be5edd027d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-9-methoxypterocarpan 20V, Negative-QTOF | splash10-000i-0090000000-cf20ef0a413d213a98c9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-9-methoxypterocarpan 40V, Negative-QTOF | splash10-014i-1390000000-19407ff3efa9a6baaf77 | 2021-09-23 | Wishart Lab | View Spectrum |
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