Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:48:07 UTC |
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Update Date | 2022-03-07 02:53:57 UTC |
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HMDB ID | HMDB0034027 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Sojagol |
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Description | Sojagol belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan. Thus, sojagol is considered to be a flavonoid. Sojagol has been detected, but not quantified in, pulses and soy beans (Glycine max). This could make sojagol a potential biomarker for the consumption of these foods. Sojagol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Sojagol. |
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Structure | CC1(C)CCC2=C(O1)C=CC1=C2OC2=C1C(=O)OC1=C2C=CC(O)=C1 InChI=1S/C20H16O5/c1-20(2)8-7-12-14(25-20)6-5-13-16-18(24-17(12)13)11-4-3-10(21)9-15(11)23-19(16)22/h3-6,9,21H,7-8H2,1-2H3 |
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Synonyms | Value | Source |
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2,3-dihydro-10-Hydroxy-3,3-dimethyl-1H,7H-furo[2,3-c:5,4-f']bis[1]benzopyran-7-one, 9ci | HMDB | Soyagol | HMDB |
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Chemical Formula | C20H16O5 |
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Average Molecular Weight | 336.338 |
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Monoisotopic Molecular Weight | 336.099773622 |
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IUPAC Name | 7-hydroxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(13),2(11),5(10),6,8,14(19),20-heptaen-3-one |
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Traditional Name | sojagol |
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CAS Registry Number | 18979-00-5 |
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SMILES | CC1(C)CCC2=C(O1)C=CC1=C2OC2=C1C(=O)OC1=C2C=CC(O)=C1 |
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InChI Identifier | InChI=1S/C20H16O5/c1-20(2)8-7-12-14(25-20)6-5-13-16-18(24-17(12)13)11-4-3-10(21)9-15(11)23-19(16)22/h3-6,9,21H,7-8H2,1-2H3 |
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InChI Key | GSAVLDZAGYKJSO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan. |
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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 | Coumestans |
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Direct Parent | Coumestans |
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Alternative Parents | |
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Substituents | - Coumestan
- Angular furanocoumarin
- Furanocoumarin
- 2,2-dimethyl-1-benzopyran
- Coumarin
- Chromane
- Benzopyran
- 1-benzopyran
- Benzofuran
- Furopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Furan
- Lactone
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 284 - 286 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.97 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Sojagol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0900-0549000000-afbefc777d5ab448bd98 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sojagol GC-MS (1 TMS) - 70eV, Positive | splash10-00si-2829000000-a3ef848ae19b257efddf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sojagol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sojagol 10V, Positive-QTOF | splash10-000i-0039000000-a6525f39924e86d1ff81 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sojagol 20V, Positive-QTOF | splash10-001i-0092000000-50252ddb18d6c9ad7f67 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sojagol 40V, Positive-QTOF | splash10-0fw9-3090000000-95ac880ded5f0e1215ad | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sojagol 10V, Negative-QTOF | splash10-000i-0029000000-5dbdf05f7782e5c08cbf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sojagol 20V, Negative-QTOF | splash10-002r-0079000000-664e2004252a98b2efef | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sojagol 40V, Negative-QTOF | splash10-0fb9-0091000000-81d8dc830a14c516f7f8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sojagol 10V, Negative-QTOF | splash10-000i-0009000000-dc81427ba733f47873d1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sojagol 20V, Negative-QTOF | splash10-000i-0019000000-89866b1b47e79942844f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sojagol 40V, Negative-QTOF | splash10-05mo-1193000000-e9195a241a6324eee151 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sojagol 10V, Positive-QTOF | splash10-000i-0009000000-515a0c5934a26e5d5bd9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sojagol 20V, Positive-QTOF | splash10-000i-0039000000-7ba66184d01cdec3238b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sojagol 40V, Positive-QTOF | splash10-0fc4-0091000000-d8d8a666a33dcf7c9833 | 2021-09-22 | Wishart Lab | View Spectrum |
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