Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-20 16:18:15 UTC |
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Update Date | 2016-11-09 01:15:20 UTC |
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Accession Number | CHEM016186 |
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Identification |
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Common Name | Petasitenine |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | - FooDB Chemicals
- IARC Carcinogens Group 3
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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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Petasitenine | MeSH |
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Chemical Formula | C19H27NO7 |
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Average Molecular Mass | 381.425 g/mol |
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Monoisotopic Mass | 381.179 g/mol |
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CAS Registry Number | 60102-37-6 |
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IUPAC Name | (11Z)-7-hydroxy-3',6,7,14-tetramethyl-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-ene-3,8,17-trione |
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Traditional Name | (11Z)-7-hydroxy-3',6,7,14-tetramethyl-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-ene-3,8,17-trione |
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SMILES | [H]\C1=C2/COC(=O)C(C)(O)C(C)CC3(OC3C)C(=O)OC(CCN(C)C1)C2=O |
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InChI Identifier | InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5- |
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InChI Key | CZQLULNMKQAIQL-ACAGNQJTSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azaspirodecane derivatives |
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Sub Class | Not Available |
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Direct Parent | Azaspirodecane derivatives |
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Alternative Parents | |
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Substituents | - Azaspirodecane
- Alpha-acyloxy ketone
- Dicarboxylic acid or derivatives
- Tertiary alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Lactone
- Ketone
- Carboxylic acid ester
- Amino acid or derivatives
- Oxacycle
- Azacycle
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- Alcohol
- 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0309000000-89574c4dd6657274c339 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02u9-3729000000-2b5b17d47e73ba79e551 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014m-7900000000-84ada5b0990c5585c192 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0309000000-3cc6b9220b52a06b29fc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0159-1906000000-9b54260b8638453e27ce | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000j-9200000000-d11f0711a79bc7cb714c | 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 | Not Available |
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FooDB ID | Not Available |
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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 | 5358779 |
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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 | Not Available |
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