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 17:39:10 UTC |
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Update Date | 2022-03-07 02:52:42 UTC |
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HMDB ID | HMDB0030807 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one |
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Description | 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one. |
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Structure | COC1=C(O)C=C(C=C1)C1CC2=C(C(=O)O1)C(O)=CC=C2 InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3 |
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Synonyms | Value | Source |
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3,4-dihydro-3-(3-Hydroxy-4-methoxyphenyl)-8-hydroxyisocoumarin | HMDB | Phyllodulcin | HMDB | Phyllodulcinol | HMDB | Phyllodulcin, (R)-isomer | MeSH |
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Chemical Formula | C16H14O5 |
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Average Molecular Weight | 286.2794 |
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Monoisotopic Molecular Weight | 286.084123558 |
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IUPAC Name | 8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one |
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Traditional Name | phyllodulcin |
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CAS Registry Number | 21499-23-0 |
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SMILES | COC1=C(O)C=C(C=C1)C1CC2=C(C(=O)O1)C(O)=CC=C2 |
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InChI Identifier | InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3 |
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InChI Key | PBILBHLAPJTJOT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Methoxyphenols |
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Direct Parent | Methoxyphenols |
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Alternative Parents | |
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Substituents | - Benzopyran
- Isochromane
- 2-benzopyran
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Vinylogous acid
- Carboxylic acid ester
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Organic oxide
- 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 | Not Available |
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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 | Not Available |
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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 | 120 °C | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one,1TMS,isomer #1 | COC1=CC=C(C2CC3=CC=CC(O)=C3C(=O)O2)C=C1O[Si](C)(C)C | 2734.5 | Semi standard non polar | 33892256 | 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one,1TMS,isomer #2 | COC1=CC=C(C2CC3=CC=CC(O[Si](C)(C)C)=C3C(=O)O2)C=C1O | 2737.6 | Semi standard non polar | 33892256 | 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one,2TMS,isomer #1 | COC1=CC=C(C2CC3=CC=CC(O[Si](C)(C)C)=C3C(=O)O2)C=C1O[Si](C)(C)C | 2725.2 | Semi standard non polar | 33892256 | 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one,1TBDMS,isomer #1 | COC1=CC=C(C2CC3=CC=CC(O)=C3C(=O)O2)C=C1O[Si](C)(C)C(C)(C)C | 2980.0 | Semi standard non polar | 33892256 | 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one,1TBDMS,isomer #2 | COC1=CC=C(C2CC3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)O2)C=C1O | 2985.1 | Semi standard non polar | 33892256 | 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one,2TBDMS,isomer #1 | COC1=CC=C(C2CC3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)O2)C=C1O[Si](C)(C)C(C)(C)C | 3186.3 | Semi standard non polar | 33892256 |
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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 - 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-05gi-0890000000-637f38ea5657aa2322fe | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one GC-MS (2 TMS) - 70eV, Positive | splash10-0aou-3954700000-ceb37d8c2a2200a30fd3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one 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 - 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one 10V, Positive-QTOF | splash10-000i-0190000000-818541c2076a472cfc19 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one 20V, Positive-QTOF | splash10-000i-0690000000-6d1b7f7c2df1633788f8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one 40V, Positive-QTOF | splash10-0100-2940000000-8157eb0461c6c96c7ce9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one 10V, Negative-QTOF | splash10-000l-0090000000-8e6dfd41375df01be56a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one 20V, Negative-QTOF | splash10-000l-0190000000-fb78cd0807c7bd2c924e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one 40V, Negative-QTOF | splash10-07n9-1980000000-98d86c79014aa586149e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one 10V, Positive-QTOF | splash10-000i-0090000000-813cd29461c01013eb3b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one 20V, Positive-QTOF | splash10-000l-0190000000-41b0d052e46af7989b77 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one 40V, Positive-QTOF | splash10-0300-0590000000-2ac506e666798cf7f0cf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one 10V, Negative-QTOF | splash10-000i-0090000000-14912e1703be5edd027d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one 20V, Negative-QTOF | splash10-000i-0290000000-d69529081f6ad508ee6c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one 40V, Negative-QTOF | splash10-03dr-2960000000-2b65917f6292cd70b826 | 2021-09-23 | Wishart Lab | View Spectrum |
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