Record Information |
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Version | 1.0 |
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Creation date | 2012-01-13 17:26:09 UTC |
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Update date | 2015-07-21 07:01:31 UTC |
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Primary ID | FDB029856 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB 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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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C11H12O4 |
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IUPAC name | 5-[(3,5-dihydroxyphenyl)methyl]oxolan-2-one |
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InChI Identifier | InChI=1S/C11H12O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10,12-13H,1-2,5H2 |
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InChI Key | WAKFBGOXOFLZLZ-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=CC(CC2CCC(=O)O2)=CC(O)=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 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
- Gamma butyrolactone
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- 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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Disposition | Source: Biological location: |
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Role | Biological role: |
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Foods | Cocoa and cocoa products Nuts and legumes: Fruits and vegetables: Beverages: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0h53-4900000000-3ddda34191b5a135743e | Spectrum | Predicted GC-MS | 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0103-6092000000-f535080113881736c8ab | Spectrum | Predicted GC-MS | 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0590000000-311147831b464028ad76 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053b-1920000000-2fb5528bf99be654c970 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ds-8900000000-df4ea05dc0edde19aabb | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0390000000-a9acbc7be2bb4772de08 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-0970000000-5527cc37f37d2b0cc4db | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bt9-4900000000-bb42c3736f03e951ab7f | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ab9-0980000000-16824010cb7b83ea0982 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0540-9810000000-895b89b91627db6abc6a | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-007c-4900000000-3d6fbf843fbdda2cd07a | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05fr-4940000000-34418108eeafdfd8ddc1 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05gi-8900000000-91a8e3c0cab4f4706cb0 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4r-7900000000-e1530ea49020d41c2da6 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 52920453 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB41692 |
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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 | 985 |
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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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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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