Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 04:30:55 UTC |
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Update Date | 2016-11-09 01:21:01 UTC |
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Accession Number | CHEM033897 |
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Identification |
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Common Name | 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8b-olide |
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Class | Small Molecule |
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Description | 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide is found in green vegetables. 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8a-olide 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 | Not Available |
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Chemical Formula | C16H24O4 |
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Average Molecular Mass | 280.359 g/mol |
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Monoisotopic Mass | 280.167 g/mol |
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CAS Registry Number | 162613-64-1 |
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IUPAC Name | 6-hydroxy-4-methoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one |
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Traditional Name | 6-hydroxy-4-methoxy-3,4a,5-trimethyl-4H,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one |
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SMILES | COC1C2=C(C)C(=O)OC2CC2CCC(O)C(C)C12C |
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InChI Identifier | InChI=1S/C16H24O4/c1-8-13-12(20-15(8)18)7-10-5-6-11(17)9(2)16(10,3)14(13)19-4/h9-12,14,17H,5-7H2,1-4H3 |
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InChI Key | OBOOZVIHEDVWHF-UHFFFAOYSA-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
- 2-furanone
- Cyclic alcohol
- Dihydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- Carbonyl group
- 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 | splash10-00ri-0390000000-cd27babf0140f6ba4573 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-00dl-4498000000-783e1540f85cbcbe44bf | 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 | splash10-01q9-0090000000-898b3f9e0dc8e36b17bd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0btc-0790000000-94e877a35602a4794bf5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udr-7900000000-62639a1202b21d1b3c99 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-10f32aa735e2be2328cc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ti-0090000000-5e18b389d2804a939d2b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ar3-2890000000-1d0d663b9ffc08364c9a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-8597d5b937876f2bed9f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0090000000-12268bf1f8e490e33491 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002k-4970000000-896ef07ae7c55ca5f707 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01q9-0090000000-2ae39974c79c2324bc9f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0290000000-fcc4a3c6b615f26dc821 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0400-5910000000-4a93ec2895e5ca771963 | 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 | HMDB0040755 |
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FooDB ID | FDB021190 |
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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 | 35015013 |
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ChEBI ID | 174674 |
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PubChem Compound ID | 131752927 |
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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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