Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 00:54:50 UTC |
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Update Date | 2016-11-09 01:18:49 UTC |
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Accession Number | CHEM029082 |
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Identification |
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Common Name | (3beta,17alpha,23S,24S)-17,23-Epoxy-3,24,29-trihydroxy-27-norlanost-8-en-15-one |
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Class | Small Molecule |
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Description | Constituent of Muscari comosum (tassel hyacinth). (3beta,17alpha,23S,24S)-17,23-Epoxy-3,24,29-trihydroxy-27-norlanost-8-en-15-one is found in herbs and spices. |
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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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(3b,17a,23S,24S)-17,23-Epoxy-3,24,29-trihydroxy-27-norlanost-8-en-15-one | Generator | (3Β,17α,23S,24S)-17,23-epoxy-3,24,29-trihydroxy-27-norlanost-8-en-15-one | Generator |
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Chemical Formula | C29H46O5 |
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Average Molecular Mass | 474.673 g/mol |
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Monoisotopic Mass | 474.335 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 5'-hydroxy-6'-(hydroxymethyl)-5-(1-hydroxypropyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-12'-one |
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Traditional Name | 5'-hydroxy-6'-(hydroxymethyl)-5-(1-hydroxypropyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-12'-one |
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SMILES | CCC(O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(O)C(C)(CO)C2CC4)O1 |
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InChI Identifier | InChI=1S/C29H46O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,20-23,30-32H,7-16H2,1-6H3 |
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InChI Key | FGFZDTLKZFGANR-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 | splash10-05ue-2116900000-8ed9f8642e36b38c72cb | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-004i-2120219000-83d5fe18250930ffa8e4 | 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 | splash10-0a4r-0001900000-3d1fd9d7d566143e6672 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-3127900000-fde08932ad461968ba90 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00y0-3097100000-c31b8d7b8e8d6f73412c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000900000-44713eba1ca1d5c8279d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0abc-1001900000-a07a8b357d15018f5556 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0abi-2029400000-4f07bd2443f7aeb50f7a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056r-0001900000-258b414c4c36771c63ed | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0022900000-03a37fb94593cfa45a97 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9233700000-c1617048853cdd4407cf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000900000-c53cb709661bcae07a51 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0829-0002900000-96c8d64926f07c926641 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0adi-3000900000-227a62596bc2dbcb4604 | 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 | HMDB0035144 |
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FooDB ID | FDB013780 |
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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 | 131751674 |
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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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