Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 22:16:24 UTC |
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Update Date | 2016-11-09 01:18:02 UTC |
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Accession Number | CHEM025257 |
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Identification |
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Common Name | (1(10)E,4E,6a,9b)-9-(3-Methylbutanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide |
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Class | Small Molecule |
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Description | (1(10)E,4E,6a,9b)-9-(3-Methylbutanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide is found in herbs and spices. (1(10)E,4E,6a,9b)-9-(3-Methylbutanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide is a constituent of Inula helenium (elecampane) |
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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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6,10-Dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-5-yl 3-methylbutanoic acid | HMDB |
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Chemical Formula | C20H28O4 |
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Average Molecular Mass | 332.434 g/mol |
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Monoisotopic Mass | 332.199 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl 3-methylbutanoate |
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Traditional Name | 6,10-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl 3-methylbutanoate |
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SMILES | CC(C)CC(=O)OC1CC2C(OC(=O)C2=C)\C=C(C)\CC\C=C1/C |
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InChI Identifier | InChI=1S/C20H28O4/c1-12(2)9-19(21)23-17-11-16-15(5)20(22)24-18(16)10-13(3)7-6-8-14(17)4/h8,10,12,16-18H,5-7,9,11H2,1-4H3/b13-10+,14-8+ |
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InChI Key | YDKFFCLOGJQHFQ-KGZUQBBUSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. |
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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 | Germacranolides and derivatives |
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Alternative Parents | |
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Substituents | - Germacranolide
- Germacrane sesquiterpenoid
- Sesquiterpenoid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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 | splash10-0540-9360000000-8ab9cc1d0a695ed97cae | 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 | splash10-001i-6098000000-624f77443c89f9d850a5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052o-9330000000-d1abc7f5fe5b170faa17 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9400000000-e77c159c13eab335de78 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-2089000000-a79a6261641ddd606991 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f7k-2192000000-0400eb9332389a96be29 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zfr-9770000000-a0a66ae75deea44dab30 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0091000000-664764adce35d75695c8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001j-0090000000-dbf67b269d3862c2b701 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001u-5590000000-36ce99fd78ce76ea64f5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0089000000-b4eea7e52a28b0a7c7a4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0lz1-4291000000-9c969ff0afee525a80c6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uea-6490000000-1241e617fc93c677673f | 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 | HMDB0031375 |
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FooDB ID | FDB003442 |
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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 | 35013354 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 131751162 |
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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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