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 18:47:55 UTC |
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Update Date | 2022-03-07 02:53:57 UTC |
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HMDB ID | HMDB0034024 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isosativan |
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Description | Isosativan belongs to the class of organic compounds known as 7-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C7 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. Thus, isosativan is considered to be a flavonoid. Isosativan has been detected, but not quantified in, pulses. This could make isosativan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isosativan. |
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Structure | COC1=CC(O)=C(C=C1)C1COC2=C(C1)C=CC(OC)=C2 InChI=1S/C17H18O4/c1-19-13-5-6-15(16(18)8-13)12-7-11-3-4-14(20-2)9-17(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3 |
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Synonyms | Value | Source |
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2'-Hydroxy-4',7-dimethoxyisoflavan | HMDB | 2'-Hydroxy-7,4'-dimethoxyisoflavan | HMDB |
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Chemical Formula | C17H18O4 |
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Average Molecular Weight | 286.3224 |
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Monoisotopic Molecular Weight | 286.120509064 |
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IUPAC Name | 5-methoxy-2-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)phenol |
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Traditional Name | isosativan |
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CAS Registry Number | 60102-29-6 |
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SMILES | COC1=CC(O)=C(C=C1)C1COC2=C(C1)C=CC(OC)=C2 |
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InChI Identifier | InChI=1S/C17H18O4/c1-19-13-5-6-15(16(18)8-13)12-7-11-3-4-14(20-2)9-17(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3 |
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InChI Key | FWAWTPASGRNXTO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 7-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C7 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 | 7-O-methylated isoflavonoids |
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Alternative Parents | |
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Substituents | - 4p-methoxyisoflavonoid
- 7-methoxyisoflavonoid-skeleton
- Hydroxyisoflavonoid
- Isoflavanol
- Isoflavan
- Chromane
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen 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 | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | 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 - Isosativan GC-MS (Non-derivatized) - 70eV, Positive | splash10-0kmi-0390000000-2702d891b14833c711dd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isosativan GC-MS (1 TMS) - 70eV, Positive | splash10-0006-2339000000-6dde81d1fc0a471705f0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isosativan 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - Isosativan LC-ESI-QFT 20V, positive-QTOF | splash10-01p9-0900000000-5e668a1316db6b145588 | 2020-07-24 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Isosativan LC-ESI-IT 20V, positive-QTOF | splash10-000i-0900000000-555af3b5cd2f32695758 | 2020-07-24 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosativan 10V, Positive-QTOF | splash10-000i-0790000000-8aa63a8a6f8ed9a6006c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosativan 20V, Positive-QTOF | splash10-000i-0950000000-3a01a29ffd309e22b340 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosativan 40V, Positive-QTOF | splash10-052r-1920000000-0b618a7ae68a8f581ad8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosativan 10V, Negative-QTOF | splash10-000i-0390000000-3dc8d306242899676913 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosativan 20V, Negative-QTOF | splash10-000i-1690000000-8da28aafc197a17578c4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosativan 40V, Negative-QTOF | splash10-0079-4950000000-d6754f54deb62383b215 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosativan 10V, Positive-QTOF | splash10-03dr-0940000000-61d01629a9fcdb728810 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosativan 20V, Positive-QTOF | splash10-0gw0-0960000000-ff444f224c2acd980b14 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosativan 40V, Positive-QTOF | splash10-0ka9-1920000000-b5e0a22fb138ead6eb1b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosativan 10V, Negative-QTOF | splash10-000i-0590000000-e113b9f6f935447e5985 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosativan 20V, Negative-QTOF | splash10-000i-0390000000-c1272a074a74c8893595 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isosativan 40V, Negative-QTOF | splash10-0f7d-2690000000-6a3c86f18db3fa043897 | 2021-09-24 | Wishart Lab | View Spectrum |
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