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 | A substance that kills or slows the growth of bacteria. | DUKE | fungicide | 24127 | A substance used to destroy fungal pests. | DUKE | nematicide | 25491 | A substance used to destroy pests of the phylum Nematoda (roundworms). | 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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