Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:06 UTC |
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Update date | 2020-02-24 19:11:10 UTC |
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Primary ID | FDB012305 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Demethylmedicarpin |
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Description | (6ar,11ar)-3,9-dihydroxypterocarpan is a member of the class of compounds known as pterocarpans. Pterocarpans are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, (6ar,11ar)-3,9-dihydroxypterocarpan is considered to be a flavonoid lipid molecule (6ar,11ar)-3,9-dihydroxypterocarpan is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (6ar,11ar)-3,9-dihydroxypterocarpan can be found in a number of food items such as bayberry, sweet bay, agave, and red bell pepper, which makes (6ar,11ar)-3,9-dihydroxypterocarpan a potential biomarker for the consumption of these food products. |
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CAS Number | 61135-91-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H12O4 |
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IUPAC name | 8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2,4,6,11,13,15-hexaene-5,14-diol |
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InChI Identifier | InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2 |
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InChI Key | ODMIEGVTNZNSLD-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3)C1O2 |
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Average Molecular Weight | 256.2534 |
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Monoisotopic Molecular Weight | 256.073558872 |
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Classification |
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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
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Organic oxygen 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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Disposition | Source: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Demethylmedicarpin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00g0-6329000000-fc29454cfabfe5b90489 | Spectrum | Predicted GC-MS | Demethylmedicarpin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a7l-0490000000-d0d6aad3768f4394b54e | Spectrum | Predicted GC-MS | Demethylmedicarpin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Demethylmedicarpin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0090000000-b4d3d962d4edda524b4a | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0090000000-e8ba73a8069699b1ccf3 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fr2-9340000000-d4db6ecce14b6731a8e9 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-b65dbf8f578624acf482 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0090000000-2606bdd52dafe16779e5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0079-2690000000-aa5bd5132609138ef347 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-82e226df9342cd67d796 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0090000000-2b9b6b8baddb6aa1ed17 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udr-1290000000-52130369d2ad4e66a503 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0090000000-b46e3a63d530434294a2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0090000000-972b3b65f4d4b2006980 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-7690000000-d513b6f5f51de88969fe | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | HFV12-L:HFV12-L |
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EAFUS ID | Not Available |
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Dr. Duke ID | DEMETHYLMEDICARPIN|DEMTHYLMEDICARPIN |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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