Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:10 UTC |
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Update date | 2020-02-24 19:10:23 UTC |
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Primary ID | FDB001912 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Homoferreirin |
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Description | Homoferreirin belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. Thus, homoferreirin is considered to be a flavonoid. Homoferreirin has been detected, but not quantified in, chickpeas (Cicer arietinum) and pulses. This could make homoferreirin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Homoferreirin. |
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CAS Number | 482-01-9 |
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Structure | |
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Synonyms | Synonym | Source |
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5,7-Dihydroxy-2',4'-dimethoxyisoflavanone | ChEBI | Homoferreirin | db_source |
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Predicted Properties | |
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Chemical Formula | C17H16O6 |
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IUPAC name | 3-(2,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one |
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InChI Identifier | InChI=1S/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3 |
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InChI Key | LMLDNMHDNFCNCW-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC(OC)=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O |
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Average Molecular Weight | 316.3053 |
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Monoisotopic Molecular Weight | 316.094688244 |
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Classification |
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Description | Belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. |
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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 | O-methylated isoflavonoids |
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Direct Parent | 4'-O-methylated isoflavonoids |
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Alternative Parents | |
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Substituents | - 2p-methoxyisoflavonoid-skeleton
- 4p-methoxyisoflavonoid
- Isoflavanol
- Isoflavanone
- Hydroxyisoflavonoid
- Isoflavan
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- Dimethoxybenzene
- M-dimethoxybenzene
- Methoxybenzene
- Aryl alkyl ketone
- Aryl ketone
- Anisole
- Phenol ether
- Phenoxy compound
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Ether
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- 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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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 64.55%; H 5.10%; O 30.35% | DFC |
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Melting Point | Mp 168-169° | DFC |
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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 | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Homoferreirin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f79-0972000000-bfa02d0e32278d468d89 | Spectrum | Predicted GC-MS | Homoferreirin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01vt-2934500000-7a4fdfeb18c01d5ea7fc | Spectrum | Predicted GC-MS | Homoferreirin, 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 | splash10-014i-0339000000-346adbec090026b60fb2 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gb9-0965000000-a080c8063d4336811742 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udr-1910000000-acafbcb1364ca94d420c | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0019000000-a7359d4c2115c453ca7d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-0796000000-c62eb664a6f0f81108f6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a5i-6940000000-6d81a8f3c9ef6685c79b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0109000000-509124d16308cc2ca18f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-016s-0698000000-029dec21dabef44de6b7 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gk9-1490000000-650847b22ef19db39cc4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0309000000-eed2ffdf6fb812f81994 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gc9-0902000000-27a42f57801763de67af | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0910000000-217f6e98d9210e7a3ed5 | 2021-09-24 | 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 | C10457 |
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Pubchem Compound ID | 442788 |
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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 | HMDB30111 |
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CRC / DFC (Dictionary of Food Compounds) ID | FMC58-N:CBB97-N |
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EAFUS ID | Not Available |
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Dr. Duke ID | HOMOFERREIRIN |
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BIGG ID | Not Available |
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KNApSAcK ID | C00002535 |
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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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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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