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 18:54:39 UTC |
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Update Date | 2022-03-07 02:53:59 UTC |
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HMDB ID | HMDB0034115 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 6alpha-Hydroxymedicarpin |
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Description | 6alpha-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, 6alpha-hydroxymedicarpin is considered to be a flavonoid. 6alpha-Hydroxymedicarpin has been detected, but not quantified in, fruits and pulses. This could make 6alpha-hydroxymedicarpin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6alpha-Hydroxymedicarpin. |
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Structure | COC1=CC2=C(C=C1)C1(O)COC3=C(C=CC(O)=C3)C1O2 InChI=1S/C16H14O5/c1-19-10-3-5-12-14(7-10)21-15-11-4-2-9(17)6-13(11)20-8-16(12,15)18/h2-7,15,17-18H,8H2,1H3 |
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Synonyms | Value | Source |
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6a-Hydroxymedicarpin | Generator | 6Α-hydroxymedicarpin | Generator | 3,6a-Dihydroxy-9-methoxypterocarpan | 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-5,10-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-5,10-diol |
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CAS Registry Number | 61135-92-0 |
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SMILES | COC1=CC2=C(C=C1)C1(O)COC3=C(C=CC(O)=C3)C1O2 |
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InChI Identifier | InChI=1S/C16H14O5/c1-19-10-3-5-12-14(7-10)21-15-11-4-2-9(17)6-13(11)20-8-16(12,15)18/h2-7,15,17-18H,8H2,1H3 |
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InChI Key | SXKBOSYKWYQHMV-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 | - Pterocarpan
- Isoflavanol
- Isoflavan
- Chromane
- 1-benzopyran
- Benzopyran
- Coumaran
- Benzofuran
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Tertiary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Alcohol
- 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 | |
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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 | | Show more...
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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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6alpha-Hydroxymedicarpin,1TMS,isomer #1 | COC1=CC=C2C(=C1)OC1C3=CC=C(O)C=C3OCC21O[Si](C)(C)C | 2586.2 | Semi standard non polar | 33892256 | 6alpha-Hydroxymedicarpin,1TMS,isomer #2 | COC1=CC=C2C(=C1)OC1C3=CC=C(O[Si](C)(C)C)C=C3OCC21O | 2640.6 | Semi standard non polar | 33892256 | 6alpha-Hydroxymedicarpin,2TMS,isomer #1 | COC1=CC=C2C(=C1)OC1C3=CC=C(O[Si](C)(C)C)C=C3OCC21O[Si](C)(C)C | 2644.0 | Semi standard non polar | 33892256 | 6alpha-Hydroxymedicarpin,1TBDMS,isomer #1 | COC1=CC=C2C(=C1)OC1C3=CC=C(O)C=C3OCC21O[Si](C)(C)C(C)(C)C | 2865.2 | Semi standard non polar | 33892256 | 6alpha-Hydroxymedicarpin,1TBDMS,isomer #2 | COC1=CC=C2C(=C1)OC1C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OCC21O | 2905.3 | Semi standard non polar | 33892256 | 6alpha-Hydroxymedicarpin,2TBDMS,isomer #1 | COC1=CC=C2C(=C1)OC1C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OCC21O[Si](C)(C)C(C)(C)C | 3134.1 | Semi standard non polar | 33892256 |
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Spectra |
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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 - 6alpha-Hydroxymedicarpin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0600-1690000000-346bdcac066b6f381678 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6alpha-Hydroxymedicarpin GC-MS (2 TMS) - 70eV, Positive | splash10-06fu-6629800000-b237ef9c110b76f2ec1f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6alpha-Hydroxymedicarpin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6alpha-Hydroxymedicarpin 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 - 6alpha-Hydroxymedicarpin 10V, Positive-QTOF | splash10-000i-0190000000-3d79e967ab74798677ce | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6alpha-Hydroxymedicarpin 20V, Positive-QTOF | splash10-000i-0090000000-311f4c987f635cd9a076 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6alpha-Hydroxymedicarpin 40V, Positive-QTOF | splash10-0pec-9510000000-5faf9627b9b4723bb4c1 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6alpha-Hydroxymedicarpin 10V, Negative-QTOF | splash10-000i-0090000000-5f41d188549e4f62e707 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6alpha-Hydroxymedicarpin 20V, Negative-QTOF | splash10-000i-0090000000-1b1ec91bb3a5d817972c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6alpha-Hydroxymedicarpin 40V, Negative-QTOF | splash10-0670-3290000000-1831012c4879e89f261c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6alpha-Hydroxymedicarpin 10V, Negative-QTOF | splash10-000i-0090000000-14912e1703be5edd027d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6alpha-Hydroxymedicarpin 20V, Negative-QTOF | splash10-000i-0090000000-c93a26febaac60ba7a41 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6alpha-Hydroxymedicarpin 40V, Negative-QTOF | splash10-0uxr-0090000000-acdcb7fb8a3e27b00b6b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6alpha-Hydroxymedicarpin 10V, Positive-QTOF | splash10-000i-0090000000-b239d41c6032c85540b2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6alpha-Hydroxymedicarpin 20V, Positive-QTOF | splash10-000i-0290000000-dec61ecd14cc98e8a255 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6alpha-Hydroxymedicarpin 40V, Positive-QTOF | splash10-00y0-1940000000-4702bd8b4c2523bbaa73 | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB012383 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 24843049 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 131751528 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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