Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 23:18:26 UTC |
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Update Date | 2016-11-09 01:18:21 UTC |
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Accession Number | CHEM026891 |
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Identification |
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Common Name | (3beta,5alpha,6alpha,22E,24R)-Ergosta-7,9(11),22-triene-3,5,6-triol |
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Class | Small Molecule |
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Description | Constituent of Grifola frondosa (maitake). (3beta,5alpha,6beta,22E,24R)-Ergosta-7,9(11),22-triene-3,5,6-triol is found in mushrooms. |
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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,5a,6a,22E,24R)-Ergosta-7,9(11),22-triene-3,5,6-triol | Generator | (3Β,5α,6α,22E,24R)-ergosta-7,9(11),22-triene-3,5,6-triol | Generator |
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Chemical Formula | C28H44O3 |
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Average Molecular Mass | 428.647 g/mol |
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Monoisotopic Mass | 428.329 g/mol |
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CAS Registry Number | 71097-07-9 |
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IUPAC Name | 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-diene-5,7,8-triol |
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Traditional Name | 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-diene-5,7,8-triol |
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SMILES | CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3=CCC12C |
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InChI Identifier | InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,12,15,17-20,22-23,25,29-31H,9-11,13-14,16H2,1-6H3/b8-7+ |
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InChI Key | FMEOHNKBCMQEEH-BQYQJAHWSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Ergostane steroids |
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Direct Parent | Ergosterols and derivatives |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aliphatic homopolycyclic 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 | splash10-07w9-0109200000-33a5f643423b4865bfca | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-0059-2000039000-2699bf0de6013861046e | 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 | splash10-03fr-1004900000-a639f1f34e0a5996c39c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01u0-8029400000-d98662795207bd989c1e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fsi-9044000000-0efe095a8ed942cf3e63 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-55d5a9af617dd3cb43c3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0001900000-8d7c80c4a60bd5f579c4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03yj-3019400000-5ce9c074a4978a6cf6f9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0017900000-fb5b2c6288caf47c7143 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0kdi-9158500000-637a5ad945a31f6cea94 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a59-9421000000-ea27498b0f24d247da61 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-a509d4af6bebc9e05806 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000900000-aa84c8d2891f8e6bb80f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0009700000-fa5a95f0bf5ee82f3bfa | 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 | HMDB0032108 |
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FooDB ID | FDB008830 |
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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 | 131751260 |
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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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