Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:09 UTC |
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Update date | 2019-11-26 03:06:42 UTC |
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Primary ID | FDB012398 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Licoisoflavone A |
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Description | Licoisoflavone A, also known as phaseoluteone, belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, licoisoflavone a is considered to be a flavonoid lipid molecule. Licoisoflavone A is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Licoisoflavone A has been detected, but not quantified in, several different foods, such as oats, quinoa, millets, triticales, and common buckwheats. This could make licoisoflavone a a potential biomarker for the consumption of these foods. |
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CAS Number | 66056-19-7 |
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Structure | |
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Synonyms | Synonym | Source |
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2',4',5,7-Tetrahydroxy-3'-(3,3-dimethylallyl)isoflavone | ChEBI | Phaseoluteone | ChEBI | 3'-Isopentenyl-2',4',5,7-tetrahydroxyisoflavone | HMDB | Licoisoflavone | HMDB | [2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one, 9ci | HMDB | [2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one | db_source | Licoisoflavone A | db_source |
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Predicted Properties | |
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Chemical Formula | C20H18O6 |
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IUPAC name | 3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3 |
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InChI Key | KCUZCRLRQVRBBV-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)=CCC1=C(O)C(=CC=C1O)C1=COC2=C(C(O)=CC(O)=C2)C1=O |
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Average Molecular Weight | 354.358 |
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Monoisotopic Molecular Weight | 354.1103383 |
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Classification |
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Description | belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. |
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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 | Isoflav-2-enes |
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Direct Parent | Isoflavones |
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Alternative Parents | |
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Substituents | - Isoflavone
- Hydroxyisoflavonoid
- Chromone
- 1-benzopyran
- Benzopyran
- Resorcinol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Phenol
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous acid
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 67.79%; H 5.12%; O 27.09% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-004u-2019000000-2f739f3452171f905be2 | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive | splash10-004i-1000049000-7018f194d1008ff5433d | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0009000000-62f92498db843c9e5858 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05ot-3349000000-ed8805f32a0bbcd8f235 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gba-8952000000-6c41fa9ae3eca464c67b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0109000000-be91e8e91b4067f6ed22 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fb9-0918000000-fb711c0f7e6d3a6949fe | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pki-2921000000-ec8a5e470e5efab9b710 | JSpectraViewer |
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External Links |
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ChemSpider ID | 4445102 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C10486 |
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Pubchem Compound ID | 5281789 |
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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 | HMDB34125 |
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CRC / DFC (Dictionary of Food Compounds) ID | HGS69-Z:HGS69-Z |
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EAFUS ID | Not Available |
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Dr. Duke ID | LICOISOFLAVONE-A|PHASEOLUTEONE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00002542 |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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anti feedant | | | DUKE | fungicide | 24127 | A substance used to destroy fungal pests. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE | phytoalexin | 26115 | A toxin made by a plant that acts against an organism attacking it. | DUKE |
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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). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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