Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:14 UTC |
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Update date | 2020-02-24 19:11:00 UTC |
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Primary ID | FDB010668 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Dalbergioidin |
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Description | Dalbergioidin belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4. Thus, dalbergioidin is considered to be a flavonoid. Dalbergioidin has been detected, but not quantified in, several different foods, such as adzuki beans (Vigna angularis), pulses, climbing beans (Vigna umbellata), scarlet beans (Phaseolus coccineus), and common beans (Phaseolus vulgaris). This could make dalbergioidin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Dalbergioidin. |
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CAS Number | 30368-42-4 |
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Structure | |
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Synonyms | Synonym | Source |
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(+-)-Dalbergioidin | HMDB | 2,3-dihydro-5,7-Dihydroxy-3-(2,4-dihydroxyphenyl)-4H-1-benzopyran-4-one, 9ci | HMDB | 5,7,2',4'-Tetrahydroxyisoflavanone | HMDB | Dalbergioidin | MeSH | (+-)-dalbergioidin | biospider | 2,3-Dihydro-5,7-dihydroxy-3-(2,4-dihydroxyphenyl)-4H-1-benzopyran-4-one, 9CI | db_source |
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Predicted Properties | |
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Chemical Formula | C15H12O6 |
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IUPAC name | 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one |
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InChI Identifier | InChI=1S/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2 |
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InChI Key | WNHXBLZBOWXNQO-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=CC(O)=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O |
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Average Molecular Weight | 288.2522 |
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Monoisotopic Molecular Weight | 288.063388116 |
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Classification |
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Description | Belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4. |
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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 | Isoflavans |
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Direct Parent | Isoflavanones |
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Alternative Parents | |
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Substituents | - Isoflavanone
- Isoflavanol
- Hydroxyisoflavonoid
- Chromone
- 1-benzopyran
- Chromane
- Benzopyran
- Resorcinol
- Aryl ketone
- Aryl alkyl ketone
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- 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: Source: Biological location: |
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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 62.50%; H 4.20%; O 33.30% | 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 | [base] lmax 323 () (MeOH-NaOH) (Berdy) | DFC |
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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 | Dalbergioidin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-0790000000-b368e253f1ebeabc9d95 | Spectrum | Predicted GC-MS | Dalbergioidin, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ik9-1380090000-435e7e78b3b70148d67d | Spectrum | Predicted GC-MS | Dalbergioidin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Dalbergioidin, 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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MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT 20V, positive | splash10-00di-0190000000-6f69322214b93c00949e | 2020-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-IT 20V, positive | splash10-00di-0490000000-4ad31323c1504944b523 | 2020-07-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0390000000-4bcb72c70ca10659e691 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fki-0960000000-d1228946eee135744f2b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fe0-3910000000-4d6b70de0822b22622fa | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-a8de2f8bdfe27daa8860 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0690000000-cdaa65bd8cbed99bd20a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-6920000000-2e14fd8ae9acff92ba18 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0190000000-35a8a6348f0cdb87e3ae | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0290000000-849d9f0aafc4b5f5b9e3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gbc-1390000000-0b7c60e56622b26d4945 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0290000000-4d6c1aa111e130569b37 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0940000000-46f3502a8e6e81b2d42a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00xr-6920000000-0fd466c210a7c0c359d4 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 158294 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C10415 |
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Pubchem Compound ID | 181994 |
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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 | HMDB32707 |
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CRC / DFC (Dictionary of Food Compounds) ID | FMC58-N:FMC58-N |
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EAFUS ID | Not Available |
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Dr. Duke ID | DALBERGIOIDIN|DALBERGIODIN|DL-DALBERGIODIN |
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BIGG ID | Not Available |
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KNApSAcK ID | C00002520 |
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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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