Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 23:29:52 UTC |
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Update Date | 2016-11-09 01:18:23 UTC |
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Accession Number | CHEM027098 |
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Identification |
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Common Name | Eremopetasitenin D1 |
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Class | Small Molecule |
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Description | Eremopetasitenin D1 is found in green vegetables. Eremopetasitenin D1 is a constituent of Petasites japonicus (sweet coltsfoot). |
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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-Hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-2H,4H,4ah,5H,6H,7H,8H,8ah,9H,9ah-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C21H30O6 |
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Average Molecular Mass | 378.459 g/mol |
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Monoisotopic Mass | 378.204 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate |
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Traditional Name | 6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate |
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SMILES | COC12CC3CCC(O)C(C)C3(C)C(OC(=O)C(\C)=C/C)C1=C(C)C(=O)O2 |
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InChI Identifier | InChI=1S/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7- |
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InChI Key | BMPRGPGLZWJNOP-XFFZJAGNSA-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 | |
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Substituents | - Terpene lactone
- Eremophilanolide or secoeremophilanolide
- Sesquiterpenoid
- Naphthofuran
- Ketal
- Fatty acid ester
- 2-furanone
- Dicarboxylic acid or derivatives
- Fatty acyl
- Cyclic alcohol
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organic oxygen 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 | splash10-0a4i-8329000000-d560feb9bf47cfefc767 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-0a59-9113600000-e1af776cdd337f0285e3 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 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 | splash10-01t9-2039000000-224b0cad672cd8a6ced4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06ur-9253000000-907fdc4c676ecbce5148 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f89-9400000000-39d73a57c9b3dea1d1d3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-1019000000-df694dafbec2e4d64d87 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056s-5039000000-3c2652ce525f4b04f37b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0k9t-5090000000-47596d3e871cb9b51cbb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0419000000-7df353c6e18a521394e6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01t9-0094000000-c576f4a5df5517beb289 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-8911000000-ccdff43206fef63e719e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002b-9004000000-77d3e6edfa18eaba670c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-2059000000-9b4a4c52fc2d4c8afbe0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-9bedf8fdda1b3b5b814a | 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 | HMDB0032773 |
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FooDB ID | FDB010741 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00049155 |
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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 | 35013491 |
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ChEBI ID | 175862 |
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PubChem Compound ID | 131751304 |
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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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