Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 22:17:01 UTC |
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Update Date | 2016-11-09 01:18:03 UTC |
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Accession Number | CHEM025268 |
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Identification |
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Common Name | (1(10)E,4beta,5alpha,8beta)-4,5-Epoxy-1(10),11(13)-germacradien-12,8-olide |
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Class | Small Molecule |
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Description | Constituent of Inula helenium (elecampane). (1(10)E,4beta,5alpha,8beta)-4,5-Epoxy-1(10),11(13)-germacradien-12,8-olide is found in herbs and spices. |
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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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(1(10)e,4b,5a,8b)-4,5-Epoxy-1(10),11(13)-germacradien-12,8-olide | Generator | (1(10)e,4Β,5α,8β)-4,5-epoxy-1(10),11(13)-germacradien-12,8-olide | Generator |
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Chemical Formula | C15H20O3 |
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Average Molecular Mass | 248.318 g/mol |
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Monoisotopic Mass | 248.141 g/mol |
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CAS Registry Number | 68776-52-3 |
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IUPAC Name | (8Z)-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradec-8-en-13-one |
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Traditional Name | (8Z)-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradec-8-en-13-one |
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SMILES | C\C1=C\CCC2(C)OC2CC2C(C1)OC(=O)C2=C |
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InChI Identifier | InChI=1S/C15H20O3/c1-9-5-4-6-15(3)13(18-15)8-11-10(2)14(16)17-12(11)7-9/h5,11-13H,2,4,6-8H2,1,3H3/b9-5- |
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InChI Key | RYQABBMOWVCVPW-UITAMQMPSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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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 | splash10-004i-6970000000-62d6931d2d28fc7040b6 | 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 | splash10-0002-0290000000-bad7eaaa81c9e2d2013b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-003s-2690000000-fc7c38c665d848c0b73a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0159-9200000000-9d234ff0004ade870c11 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-ee5e94f984a2f447120e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6t-0090000000-b91cc2af66df8f1ca24c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gba-9310000000-45836c274a33da3d7dca | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0090000000-b480e033d103202da8fc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f8a-0190000000-90c6692119c8cd915b55 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ugi-0590000000-3fd8b4edde7af6618752 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-3ef26a39d49de07a33cd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002b-0090000000-d31953b18076f9907626 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-2690000000-c0f880b5a5e07c18c0d3 | 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 | HMDB0031386 |
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FooDB ID | FDB003453 |
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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 | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 13817976 |
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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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