Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 23:11:01 UTC |
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Update Date | 2016-11-09 01:18:19 UTC |
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Accession Number | CHEM026702 |
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Identification |
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Common Name | 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate |
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Class | Small Molecule |
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Description | Constituent of Rhodomyrtus tomentosa (hill gooseberry). 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate is found in fruits. |
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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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11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetic acid | Generator | 6,10,10,14,15,21,21-Heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl acetic acid | Generator |
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Chemical Formula | C32H48O5 |
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Average Molecular Mass | 512.721 g/mol |
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Monoisotopic Mass | 512.350 g/mol |
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CAS Registry Number | 35738-25-1 |
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IUPAC Name | 6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl acetate |
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Traditional Name | 6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl acetate |
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SMILES | CC(=O)OC1CCC2(C)C(CCC3(C)C2C2OC2C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C |
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InChI Identifier | InChI=1S/C32H48O5/c1-18(33)35-21-10-11-28(6)19(27(21,4)5)9-12-29(7)23(28)22-24(36-22)32-20-17-26(2,3)13-15-31(20,25(34)37-32)16-14-30(29,32)8/h19-24H,9-17H2,1-8H3 |
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InChI Key | RJEUVXAJCYTMIC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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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 | splash10-00kf-1133900000-a049479ffdcd3cb63cb8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000970000-e118c6375cca059cbe12 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0w91-1002910000-4ead2e5a96daabd417fb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00o1-5314900000-c13bd4a036de202c2e92 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03xr-1000980000-01ef5cc6f9657fbdc912 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-2000920000-7f892af50a6e4959492e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-4110900000-602074bf06e03d91a7c0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03xr-0000690000-3b531f1dc29f78a9ab48 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-1000390000-65492b9504dfcd5b34b6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-5000490000-70c6cb2d8704f401671a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000290000-b69a2f4ecaa6e210e62b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ik9-1001960000-25ebd9cad2112c39f150 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ik9-9614770000-8dc3b78d4befc6ae69b0 | 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 | HMDB0031879 |
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FooDB ID | FDB008564 |
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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 | 13818991 |
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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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