Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 23:25:36 UTC |
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Update Date | 2016-11-09 01:18:22 UTC |
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Accession Number | CHEM026988 |
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Identification |
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Common Name | 4,5-Epoxy-11(13)-guaien-12,8-olide |
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Class | Small Molecule |
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Description | Constituent of Inula helenium (elecampane). 4,5-Epoxy-11(13)-guaien-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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4alpha,5alpha-Epoxy-10alpha,14H-inuviscolide | HMDB |
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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 | 68776-54-5 |
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IUPAC Name | 9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.0¹,¹³.0³,⁷]tetradecan-5-one |
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Traditional Name | 9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.0¹,¹³.0³,⁷]tetradecan-5-one |
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SMILES | CC1CC2OC(=O)C(=C)C2CC23OC2(C)CCC13 |
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InChI Identifier | InChI=1S/C15H20O3/c1-8-6-12-10(9(2)13(16)17-12)7-15-11(8)4-5-14(15,3)18-15/h8,10-12H,2,4-7H2,1,3H3 |
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InChI Key | AIHKZOVNPAYCEL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. |
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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 | Guaianolides and derivatives |
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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 | splash10-0ugr-6930000000-22ac545b8ac3ea999d6a | 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 | splash10-0002-0090000000-4e9f2f82e50715dadc30 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6t-0090000000-600e903ffd01d7aff85d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uxr-9410000000-7976bdc228269a3ed374 | 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 | splash10-0002-0090000000-61b17a23641394f122ab | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00r5-8980000000-0e0ff8c9bdb1f77cb99d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0290000000-d230874a5a340ed06b86 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0032-0790000000-4b9d787ec83ca5a0d5f5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfu-9200000000-0acb774635bbf10eb77a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0090000000-bf3c91f3d743135e201a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0290000000-8beea45082fa7ef13938 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-3890000000-33ec4bc269887fda66ad | 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 | HMDB0032649 |
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FooDB ID | FDB010598 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00021708 |
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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 | 14313753 |
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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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