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 18:25:18 UTC |
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Update Date | 2022-03-07 02:53:48 UTC |
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HMDB ID | HMDB0033669 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Phaseollidin |
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Description | Phaseollidin 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. Phaseollidin has been detected, but not quantified in, several different foods, such as oil palms (Elaeis), sourdocks (Rumex articus), mung beans (Vigna radiata), abiyuches (Crateva religiosa), and chinese broccolis (Brassica alboglabra). This could make phaseollidin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Phaseollidin. |
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Structure | CC(C)=CCC1=C(O)C=CC2=C1OC1C2COC2=C1C=CC(O)=C2 InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3 |
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Synonyms | Value | Source |
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(-)-Phaseollidin | HMDB | 6a,11a-Dihydro-10-(3-methyl-2-butenyl)-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol, 9ci | HMDB |
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Chemical Formula | C20H20O4 |
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Average Molecular Weight | 324.3704 |
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Monoisotopic Molecular Weight | 324.136159128 |
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IUPAC Name | 15-(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-5,14-diol |
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Traditional Name | 15-(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-5,14-diol |
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CAS Registry Number | 37831-70-2 |
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SMILES | CC(C)=CCC1=C(O)C=CC2=C1OC1C2COC2=C1C=CC(O)=C2 |
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InChI Identifier | InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3 |
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InChI Key | OFWYIUYVHYPQNX-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
- 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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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 | 67 - 69 °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 | | 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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Phaseollidin,1TMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1OC1C3=CC=C(O)C=C3OCC21 | 2887.0 | Semi standard non polar | 33892256 | Phaseollidin,1TMS,isomer #2 | CC(C)=CCC1=C(O)C=CC2=C1OC1C3=CC=C(O[Si](C)(C)C)C=C3OCC21 | 2924.6 | Semi standard non polar | 33892256 | Phaseollidin,2TMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1OC1C3=CC=C(O[Si](C)(C)C)C=C3OCC21 | 2906.5 | Semi standard non polar | 33892256 | Phaseollidin,1TBDMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OC1C3=CC=C(O)C=C3OCC21 | 3107.9 | Semi standard non polar | 33892256 | Phaseollidin,1TBDMS,isomer #2 | CC(C)=CCC1=C(O)C=CC2=C1OC1C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OCC21 | 3141.8 | Semi standard non polar | 33892256 | Phaseollidin,2TBDMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OC1C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OCC21 | 3331.3 | Semi standard non polar | 33892256 |
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