Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:50 UTC |
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Update date | 2019-11-26 02:55:57 UTC |
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Primary ID | FDB001119 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | 2-C-Methyl-1,4-erythrono-D-lactone |
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Description | 2-C-Methyl-1,4-erythrono-D-lactone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 2-C-Methyl-1,4-erythrono-D-lactone has been detected, but not quantified in, several different foods, such as green beans (Phaseolus vulgaris), pulses, red tea, green tea, and herbal tea. This could make 2-C-methyl-1,4-erythrono-D-lactone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-C-Methyl-1,4-erythrono-D-lactone. |
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CAS Number | 18465-71-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C5H8O4 |
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IUPAC name | 3,4-dihydroxy-3-methyloxolan-2-one |
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InChI Identifier | InChI=1S/C5H8O4/c1-5(8)3(6)2-9-4(5)7/h3,6,8H,2H2,1H3 |
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InChI Key | OHTGZAWPVDWARE-UHFFFAOYSA-N |
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Isomeric SMILES | CC1(O)C(O)COC1=O |
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Average Molecular Weight | 132.1146 |
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Monoisotopic Molecular Weight | 132.042258744 |
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Classification |
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Description | Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Gamma butyrolactones |
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Direct Parent | Gamma butyrolactones |
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Alternative Parents | |
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Substituents | - Gamma butyrolactone
- Tetrahydrofuran
- Tertiary alcohol
- 1,2-diol
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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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 | 2-C-Methyl-1,4-erythrono-D-lactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9100000000-36702b5b35d69afb512a | Spectrum | Predicted GC-MS | 2-C-Methyl-1,4-erythrono-D-lactone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0gi0-9680000000-236c42ab71edb7bfc730 | Spectrum | Predicted GC-MS | 2-C-Methyl-1,4-erythrono-D-lactone, 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 | splash10-001i-3900000000-b9d38fa9491ae073c249 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00lr-2900000000-f33a119d8314cf832c94 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05mo-9000000000-af9fbd69079c3699067f | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-b0e8488454abf5430abe | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-2900000000-4f9e1bf6985a057b84a1 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-6005bb31e6d37312d93b | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kb-7900000000-3652896c97777efa3f8c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0005-9100000000-3ca1ac02808f0d0ad15d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0005-9000000000-4c1e2a5464e15b71dac3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001r-9700000000-a4e9f91a44b164c6eb40 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000f-9000000000-927189b444258fb345e2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-a344cc293ff20d5c6c08 | 2021-09-22 | 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 | Not Available |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | BTN35-M:BTN36-N |
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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 | Not Available |
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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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