Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:59 UTC |
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Update date | 2019-11-26 03:06:10 UTC |
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Primary ID | FDB012096 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Glyceollin I |
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Description | Glyceollin I 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. Glyceollin I has been detected, but not quantified in, pulses and soy beans (Glycine max). This could make glyceollin I a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Glyceollin I. |
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CAS Number | 57103-57-8 |
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Structure | |
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Synonyms | Synonym | Source |
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rac-Glyceollin I | ChEMBL, HMDB | (-) - Glyceollin I | HMDB | (-)-Glyceollin I | HMDB, ChEBI | 2,2-Dimethyl-2H,6H-benzofuro[3,2-c]pyrano[2,3-H][1]benzopyran-6a,9(11ah)-diol, 9ci | HMDB | Glyceollin | HMDB, KEGG | Glyceollin I | MeSH | (-) - glyceollin I | biospider | 2,2-Dimethyl-2H,6H-benzofuro[3,2-c]pyrano[2,3-h][1]benzopyran-6a,9(11aH)-diol, 9CI | db_source |
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Predicted Properties | |
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Chemical Formula | C20H18O5 |
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IUPAC name | 17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol |
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InChI Identifier | InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3 |
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InChI Key | YIFYYPKWOQSCRI-UHFFFAOYSA-N |
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Isomeric SMILES | CC1(C)OC2=C(C=C1)C1=C(C=C2)C2OC3=C(C=CC(O)=C3)C2(O)CO1 |
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Average Molecular Weight | 338.3539 |
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Monoisotopic Molecular Weight | 338.115423686 |
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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
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromane
- Benzopyran
- 1-benzopyran
- Coumaran
- Benzofuran
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Tertiary alcohol
- Ether
- Organoheterocyclic compound
- Oxacycle
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- 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: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties |
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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 71.00%; H 5.36%; O 23.64% | 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 | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Glyceollin I, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dr-1729000000-509c3c88ec1754df6c4a | Spectrum | Predicted GC-MS | Glyceollin I, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00xr-9504700000-aaaddd9634462f5876d2 | Spectrum | Predicted GC-MS | Glyceollin I, 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 | splash10-000i-1009000000-7da7b6353a3bf7f2ada4 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-2049000000-855330d2cec507834ce0 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kg-9110000000-8a0d1442e4b4f3322f0f | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1009000000-7da7b6353a3bf7f2ada4 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-2049000000-855330d2cec507834ce0 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kg-9110000000-8a0d1442e4b4f3322f0f | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-37c5e7045763865109d4 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0019000000-4f535f09f63f7d0c1030 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-1091000000-7a0481b012fd7d6d95ca | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-37c5e7045763865109d4 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0019000000-4f535f09f63f7d0c1030 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-1091000000-7a0481b012fd7d6d95ca | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-fba49930c01349472a4d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000j-0079000000-6471d5b92e9794bce952 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0007-5093000000-9b8151ac497c3e7f0168 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0009000000-2b8ef97f349df851f3ad | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0019000000-9abe671c9118c63fb694 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0479000000-87f665e2b92e3c4fe631 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 3673310 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C01701 |
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Pubchem Compound ID | 4475100 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16470 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB33901 |
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CRC / DFC (Dictionary of Food Compounds) ID | HDC95-H:HDC95-H |
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EAFUS ID | Not Available |
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Dr. Duke ID | GLYCEOLLIN-I |
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BIGG ID | Not Available |
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KNApSAcK ID | C00002530 |
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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 bacterial | 33282 | An agent that inhibits the growth of or destroys bacteria, playing a crucial role in preventing and treating infections. Therapeutically, it is used to combat bacterial infections, with key medical applications including treating pneumonia, tuberculosis, and skin infections, as well as preventing surgical site infections and sepsis. | DUKE | Fungicide | 24127 | An agent that kills or inhibits the growth of fungi, playing a biological role in preventing fungal infections. Therapeutically, it is used to treat fungal diseases, with key medical applications including athlete's foot, ringworm, and candidiasis, as well as agricultural uses to protect crops from fungal damage. | DUKE | Nematicide | 25491 | An agent that kills nematodes, a type of parasitic worm, used to control infestations in crops and animals, with therapeutic applications in veterinary medicine to treat parasitic infections and promote livestock health. | DUKE | Pesticide | 25944 | An agent that kills or repels pests, playing a biological role in controlling insect, weed, and fungal populations. Therapeutically, pesticides have limited applications, but some are used to treat ectoparasitic infestations, such as lice and scabies. Key medical uses include topical treatments for head lice and scabies, highlighting their role in managing parasitic infections. | DUKE | Phytoalexin | 26115 | A plant-derived compound that plays a biological role in defense against pathogens. It has therapeutic applications as an antimicrobial, antioxidant, and anti-inflammatory agent, with key medical uses in managing infections, cancer, and neurodegenerative diseases. | 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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