Record Information |
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Version | 1.0 |
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Creation date | 2012-01-13 17:26:08 UTC |
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Update date | 2015-07-21 07:01:31 UTC |
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Primary ID | FDB029853 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone |
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Description | 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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5-(3,4-Dihydroxybenzyl)dihydrofuran-2(3H)-one | HMDB | 5-(3',4'-Dihydroxyphenyl)-g-valerolactone | Generator | 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone | Generator | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone | HMDB | 5-(3,4-Dihydroxyphenyl)-gamma-valerolactone | HMDB | 5-[(3,4-Dihydroxyphenyl)methyl]oxolan-2-one | HMDB |
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Predicted Properties | |
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Chemical Formula | C11H12O4 |
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IUPAC name | 5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one |
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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 |
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InChI Key | ZNXXWTPQHVLMQT-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=C(O)C=C(CC2CCC(=O)O2)C=C1 |
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Average Molecular Weight | 208.2106 |
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Monoisotopic Molecular Weight | 208.073558872 |
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Classification |
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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
- Tetrahydrofuran
- 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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Foods | Cocoa and cocoa products Nuts and legumes: Fruits and vegetables: Beverages: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-05br-5900000000-cd9fe9ddbcf0bef4e451 | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-0103-5092000000-84e3c67e2ffe9333da13 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0790000000-3af2f37c7cfb610de061 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4s-2910000000-8e053379868a8ba75061 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kfx-9500000000-2ed8d68fa04acd159576 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0390000000-11295d73a4b837461a85 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-4960000000-03bd02aa692ae2a3cdf0 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9400000000-139dc860dea66d5b322a | JSpectraViewer |
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External Links |
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ChemSpider ID | 134347 |
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ChEMBL ID | CHEMBL181193 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 152432 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | 983 |
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DrugBank ID | Not Available |
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HMDB ID | HMDB29185 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | 983 |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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