Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 04:29:13 UTC |
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Update Date | 2016-11-09 01:21:01 UTC |
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Accession Number | CHEM033859 |
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Identification |
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Common Name | Tokinolide A |
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Class | Small Molecule |
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Description | Tokinolide A is found in green vegetables. Tokinolide A is a constituent of the roots of Angelica acutiloba (Dong Dang Gui). |
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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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22-Epimolvizarin | HMDB | Atemoyacin a | HMDB | Squamocin e | HMDB | (6Z,16E)-6,16-Di(butylidene)-5,17-dioxapentacyclo(9.4.3.01,11.02,10.03,7)octadeca-3(7),12-diene-4,18-dione | MeSH |
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Chemical Formula | C24H28O4 |
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Average Molecular Mass | 380.477 g/mol |
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Monoisotopic Mass | 380.199 g/mol |
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CAS Registry Number | 112899-62-4 |
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IUPAC Name | (6Z,16E)-6,16-dibutylidene-5,17-dioxapentacyclo[9.4.3.0¹,¹¹.0²,¹⁰.0³,⁷]octadeca-3(7),12-diene-4,18-dione |
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Traditional Name | (6Z,16E)-6,16-dibutylidene-5,17-dioxapentacyclo[9.4.3.0¹,¹¹.0²,¹⁰.0³,⁷]octadeca-3(7),12-diene-4,18-dione |
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SMILES | CCC\C=C1/OC(=O)C2=C1CCC1C2C23CCC=CC12C(=O)O\C3=C\CCC |
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InChI Identifier | InChI=1S/C24H28O4/c1-3-5-9-17-15-11-12-16-20(19(15)21(25)27-17)24-14-8-7-13-23(16,24)22(26)28-18(24)10-6-4-2/h7,9-10,13,16,20H,3-6,8,11-12,14H2,1-2H3/b17-9-,18-10+ |
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InChI Key | UHSPLLCHEOVMGH-BUOZRGFLSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dihydrofurans |
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Sub Class | Furanones |
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Direct Parent | Butenolides |
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Alternative Parents | |
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Substituents | - Caprolactone
- Oxepane
- 2-furanone
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Enol ester
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | splash10-0frf-1469000000-8074660d9df67d3df7e8 | 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, Positive | splash10-00lr-2049000000-d8056ea8c626e0c8d251 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fl9-1059000000-9c72c75a877e87a3eb3b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-5961000000-13dcc111bcb4bc3d34f4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-db294d266210434bf8ec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004r-1019000000-b9ba5041be67fff5066a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00g0-0090000000-61834db80fdfddbfbb41 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0009000000-a57fbaa950ce551cd485 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0009000000-caf3e75ce32824934e05 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002o-1749000000-e952b29f881415c981e6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-27af3493aa773bcf1b77 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0009000000-59e8683619de5a96d2f7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-009i-0019000000-807309593b2840ff4382 | 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 | HMDB0040707 |
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FooDB ID | FDB020511 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00057774 |
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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 | 35015008 |
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ChEBI ID | 175026 |
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PubChem Compound ID | 10326164 |
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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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