Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 22:17:02 UTC |
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Update Date | 2016-11-09 01:18:03 UTC |
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Accession Number | CHEM025269 |
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Identification |
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Common Name | (1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide |
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Class | Small Molecule |
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Description | Constituent of Inula helenium (elecampane). (1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(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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(1b,4E,8b,10a)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide | Generator | (1Β,4E,8β,10α)-1,10-epoxy-4,11(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 | Not Available |
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IUPAC Name | (8Z)-3,8-dimethyl-12-methylidene-4,14-dioxatricyclo[9.3.0.0³,⁵]tetradec-8-en-13-one |
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Traditional Name | (8Z)-3,8-dimethyl-12-methylidene-4,14-dioxatricyclo[9.3.0.0³,⁵]tetradec-8-en-13-one |
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SMILES | C\C1=C\CC2C(CC3(C)OC3CC1)OC(=O)C2=C |
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InChI Identifier | InChI=1S/C15H20O3/c1-9-4-6-11-10(2)14(16)17-12(11)8-15(3)13(18-15)7-5-9/h4,11-13H,2,5-8H2,1,3H3/b9-4- |
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InChI Key | ACDBVOJKXAGTJM-WTKPLQERSA-N |
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Chemical Taxonomy |
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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 | 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-cc19ae8c2e048285a431 | 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 | splash10-0002-0190000000-65e2e4d65c4f84d4ff03 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0032-1690000000-f687d051f03a50eea27e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0v03-9300000000-4c6e26bca9c185c8fc96 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-bc4f63b7234e3b15d7b2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6t-0190000000-ecce73740b2212ea4e7f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0v00-9310000000-eafe14a0dd744ab8d368 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0090000000-aeb59e3dd1cb41c700e8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000t-0190000000-c50169a60cefa72255eb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0m1r-1960000000-dc2cdab8b423c00a72ad | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-7b3a58b796a0e4263959 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-3090000000-d48a400fcf2399e84d58 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-2490000000-3504ddda1737a0d041e0 | 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 | HMDB0031387 |
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FooDB ID | FDB003454 |
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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 | 131751164 |
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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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