Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2012-09-08 14:59:07 UTC |
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Update Date | 2023-02-21 17:18:39 UTC |
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HMDB ID | HMDB0029185 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone |
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Description | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone, also known as 5-[(3,4-dihydroxyphenyl)methyl]dihydro-2(3H)-furanone, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review very few articles have been published on 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone. |
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Structure | OC1=C(O)C=C(C[C@H]2CCC(=O)O2)C=C1 InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2/t8-/m1/s1 |
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Synonyms | Value | Source |
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5-(3',4'-Dihydroxyphenyl)-g-valerolactone | Generator | 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone | Generator | (5R)-5-[(3,4-Dihydroxyphenyl)methyl]dihydro-2(3H)-furanone | HMDB | (±)-delta-(3,4-dihydroxyphenyl)-gamma-valerolactone | HMDB | (±)-δ-(3,4-dihydroxyphenyl)-γ-valerolactone | HMDB | 5-(3’,4’-dihydroxyphenyl)-γ-valerolactone | HMDB | 5-[(3,4-Dihydroxyphenyl)methyl]dihydro-2(3H)-furanone | HMDB | delta-(3,4-Dihydroxyphenyl)-gamma-valerolactone | HMDB | Δ-(3,4-dihydroxyphenyl)-γ-valerolactone | HMDB | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone | HMDB | 5-[(3,4-Dihydroxyphenyl)methyl]oxolan-2-one | HMDB | 5-(3,4-Dihydroxyphenyl)-gamma-valerolactone | HMDB | 5-(Dihydroxyphenyl)-gamma-valerolactone | HMDB | 5-(Dihydroxyphenyl)-valerolactone | HMDB |
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Chemical Formula | C11H12O4 |
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Average Molecular Weight | 208.213 |
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Monoisotopic Molecular Weight | 208.073558866 |
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IUPAC Name | (5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one |
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Traditional Name | (5R)-5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one |
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CAS Registry Number | 191666-22-5 |
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SMILES | OC1=C(O)C=C(C[C@H]2CCC(=O)O2)C=C1 |
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InChI Identifier | InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2/t8-/m1/s1 |
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InChI Key | ZNXXWTPQHVLMQT-MRVPVSSYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol 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 | Benzenediols |
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Direct Parent | Catechols |
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Alternative Parents | |
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Substituents | - Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Gamma butyrolactone
- Oxolane
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- 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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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 | 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 | | Show more...
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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',4'-Dihydroxyphenyl)-gamma-valerolactone,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C[C@H]2CCC(=O)O2)C=C1O | 2063.2 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone,1TMS,isomer #2 | C[Si](C)(C)OC1=CC(C[C@H]2CCC(=O)O2)=CC=C1O | 2045.3 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(C[C@H]2CCC(=O)O2)C=C1O[Si](C)(C)C | 2137.3 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H]2CCC(=O)O2)C=C1O | 2332.1 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(C[C@H]2CCC(=O)O2)=CC=C1O | 2312.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H]2CCC(=O)O2)C=C1O[Si](C)(C)C(C)(C)C | 2594.2 | Semi standard non polar | 33892256 |
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Spectra |
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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',4'-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',4'-Dihydroxyphenyl)-gamma-valerolactone 10V, Positive-QTOF | splash10-0a4i-5690000000-426cef4dbeb10dafeeae | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone 20V, Positive-QTOF | splash10-05fs-7900000000-608cd683d3b6dda831d1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone 40V, Positive-QTOF | splash10-066v-9600000000-33bdad61d6a30e899f6f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone 10V, Negative-QTOF | splash10-0a4i-1490000000-ec828d89aebc8ed026a4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone 20V, Negative-QTOF | splash10-0019-9500000000-a59c0f26c2f4508f2c4e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone 40V, Negative-QTOF | splash10-0076-6900000000-6b3eed581075ea184a37 | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Consuming polyphenols described by Phenol-Explorer entry 983 | | details | Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Consuming polyphenols described by Phenol-Explorer entry 983 | | details | Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Consuming polyphenols described by Phenol-Explorer entry 983 | | details | Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Consuming polyphenols described by Phenol-Explorer entry 983 | | details | Feces | Detected and Quantified | 1.873 +/- 3.170 nmol/g wet feces | Adult (>18 years old) | Both | Normal | | details | Feces | Detected and Quantified | 57.634 +/- 56.673 nmol/g wet feces | Adult (>18 years old) | Both | Normal | | details | Feces | Detected and Quantified | 12.679 nmol/g wet feces | Adult (>18 years old) | Both | Normal | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Consuming polyphenols described by Phenol-Explorer entry 983 | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Consuming polyphenols described by Phenol-Explorer entry 983 | | details | Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Consuming polyphenols described by Phenol-Explorer entry 983 | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Consuming polyphenols described by Phenol-Explorer entry 983 | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB031342 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 24207288 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 45093080 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]
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