Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-08 14:59:10 UTC |
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Update Date | 2022-03-07 03:17:33 UTC |
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HMDB ID | HMDB0029187 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone |
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Description | 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Based on a literature review very few articles have been published on 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone. |
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Structure | OC1CCC(CC2=CC(O)=CC(O)=C2)O1 InChI=1S/C11H14O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10-14H,1-2,5H2 |
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Synonyms | Value | Source |
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5-(3',5')-Dihydroxyphenyl-g-valerolactone | Generator | 5-(3',5')-Dihydroxyphenyl-γ-valerolactone | Generator |
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Chemical Formula | C11H14O4 |
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Average Molecular Weight | 210.2265 |
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Monoisotopic Molecular Weight | 210.089208936 |
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IUPAC Name | 5-[(5-hydroxyoxolan-2-yl)methyl]benzene-1,3-diol |
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Traditional Name | 5-[(5-hydroxyoxolan-2-yl)methyl]benzene-1,3-diol |
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CAS Registry Number | Not Available |
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SMILES | OC1CCC(CC2=CC(O)=CC(O)=C2)O1 |
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InChI Identifier | InChI=1S/C11H14O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10-14H,1-2,5H2 |
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InChI Key | NYNURYJSLOFNTQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. |
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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 | Benzenediols |
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Direct Parent | Resorcinols |
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Alternative Parents | |
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Substituents | - Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Tetrahydrofuran
- Hemiacetal
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,1TMS,isomer #1 | C[Si](C)(C)OC1CCC(CC2=CC(O)=CC(O)=C2)O1 | 2132.6 | Semi standard non polar | 33892256 | 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,1TMS,isomer #2 | C[Si](C)(C)OC1=CC(O)=CC(CC2CCC(O)O2)=C1 | 2110.1 | Semi standard non polar | 33892256 | 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,2TMS,isomer #1 | C[Si](C)(C)OC1=CC(O)=CC(CC2CCC(O[Si](C)(C)C)O2)=C1 | 2122.7 | Semi standard non polar | 33892256 | 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,2TMS,isomer #2 | C[Si](C)(C)OC1=CC(CC2CCC(O)O2)=CC(O[Si](C)(C)C)=C1 | 2112.4 | Semi standard non polar | 33892256 | 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,3TMS,isomer #1 | C[Si](C)(C)OC1=CC(CC2CCC(O[Si](C)(C)C)O2)=CC(O[Si](C)(C)C)=C1 | 2131.6 | Semi standard non polar | 33892256 | 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CCC(CC2=CC(O)=CC(O)=C2)O1 | 2418.0 | Semi standard non polar | 33892256 | 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC2CCC(O)O2)=C1 | 2374.6 | Semi standard non polar | 33892256 | 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC2CCC(O[Si](C)(C)C(C)(C)C)O2)=C1 | 2577.1 | Semi standard non polar | 33892256 | 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(O)O2)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 2555.9 | Semi standard non polar | 33892256 | 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(O[Si](C)(C)C(C)(C)C)O2)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 2785.3 | 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 - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone GC-MS (Non-derivatized) - 70eV, Positive | splash10-00fr-8900000000-34e41ddc2c8cf349c079 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone GC-MS (3 TMS) - 70eV, Positive | splash10-03xr-9774700000-fd7bee413c47981d36b4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 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 - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 10V, Positive-QTOF | splash10-03di-0690000000-62d52ef107ffa964c663 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 20V, Positive-QTOF | splash10-01p9-2910000000-d70d9811f9edcce0faeb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 40V, Positive-QTOF | splash10-05g1-5900000000-b9602ebdf28c2adaaa37 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 10V, Negative-QTOF | splash10-0a4i-0290000000-73ea3a1ecceb20b22c33 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 20V, Negative-QTOF | splash10-08fu-0930000000-47d84a1628aecaeadcf5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 40V, Negative-QTOF | splash10-0006-9300000000-54e279f88d78b9bb9006 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 10V, Negative-QTOF | splash10-0a4i-0790000000-38605df02f12b30413b7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 20V, Negative-QTOF | splash10-059i-1910000000-3282af2f48aa252fc097 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 40V, Negative-QTOF | splash10-06du-8900000000-58ef5981496003afde98 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 10V, Positive-QTOF | splash10-03di-0950000000-13a4ebf7702be2dc1873 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 20V, Positive-QTOF | splash10-0ac0-3900000000-32baa887a5a240be91bc | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 40V, Positive-QTOF | splash10-0abi-3900000000-259bff490b99a7094ac6 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum |
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