Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 03:25:03 UTC |
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Update Date | 2016-11-09 01:20:43 UTC |
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Accession Number | CHEM032470 |
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Identification |
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Common Name | (3,4-Dihydroxyphenylethyl)-elenaiate |
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Class | Small Molecule |
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Description | 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate is found in fruits. 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate is isolated from olive leaves (Olea europaea). |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiic acid | Generator | Methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-formyl-2-methyl-3,4-dihydro-2H-pyran-5-carboxylic acid | HMDB | (3,4-Dihydroxyphenylethyl)-elenaiic acid | Generator |
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Chemical Formula | C19H22O8 |
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Average Molecular Mass | 378.373 g/mol |
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Monoisotopic Mass | 378.131 g/mol |
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CAS Registry Number | 50915-70-3 |
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IUPAC Name | methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-formyl-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate |
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Traditional Name | methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-formyl-6-methyl-5,6-dihydro-4H-pyran-3-carboxylate |
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SMILES | COC(=O)C1=COC(C)C(C=O)C1CC(=O)OCCC1=CC=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C19H22O8/c1-11-14(9-20)13(15(10-27-11)19(24)25-2)8-18(23)26-6-5-12-3-4-16(21)17(22)7-12/h3-4,7,9-11,13-14,21-22H,5-6,8H2,1-2H3 |
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InChI Key | DEBZOPZQKONWTK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. |
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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 | Tyrosols and derivatives |
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Direct Parent | Tyrosols and derivatives |
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Alternative Parents | |
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Substituents | - Tyrosol derivative
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Methyl ester
- Vinylogous ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aldehyde
- Carbonyl group
- Organic oxygen 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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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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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 | splash10-0002-1923000000-b162c57c609ff6129db1 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-0a4i-2590470000-d0dba7e92650fd226735 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00b9-1569000000-def5f49d19cc02c55a86 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006x-0894000000-048dc0e2c9ec4e183dfd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0abi-0900000000-88157ae69691f260fc86 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0029000000-e0a6b501d09d6d906740 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00rl-0953000000-c58e426532e20f76e919 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00dr-1910000000-d1d649fa68cf1b022dbb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0659000000-e34b5c78f5ccd131d534 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0941000000-d5557b527cccab58ba73 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-6911000000-ffa78208e9a185cabf67 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03fr-0019000000-e2ee6ddebacb70bf7440 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-0719000000-10781e8bb459a83c96b6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-016r-5902000000-ae2d749ce9574e28101e | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0039137 |
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FooDB ID | FDB018656 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 18953410 |
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ChEBI ID | 175849 |
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PubChem Compound ID | 18684079 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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