Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 02:34:21 UTC |
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Update Date | 2016-11-09 01:19:14 UTC |
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Accession Number | CHEM031333 |
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Identification |
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Common Name | (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol |
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Class | Small Molecule |
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Description | Metabolite of Ganoderma lucidum (reishi). (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-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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(2b,3a,9a,24R)-Ergosta-7,22-diene-2,3,9-triol | Generator | (2Β,3α,9α,24R)-ergosta-7,22-diene-2,3,9-triol | Generator |
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Chemical Formula | C28H46O3 |
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Average Molecular Mass | 430.663 g/mol |
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Monoisotopic Mass | 430.345 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (1S,2S,4S,5S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-1,4,5-triol |
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Traditional Name | (1S,2S,4S,5S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-1,4,5-triol |
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SMILES | CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C |
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InChI Identifier | InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-23-10-9-20-15-24(29)25(30)16-27(20,6)28(23,31)14-13-26(21,22)5/h7-8,10,17-22,24-25,29-31H,9,11-16H2,1-6H3/b8-7+/t18-,19+,20?,21+,22?,24-,25-,26+,27-,28+/m0/s1 |
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InChI Key | RVWGLBNUTMYAOL-LJJGXUKZSA-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 | splash10-0wmu-2137900000-6f72ba878b3c70089184 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-001i-2000029000-b662171be23bf1c4368a | 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 | splash10-03ea-1005900000-f9a75e558620cdec4286 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01qa-8429500000-b9cdfbf26a1bf0586305 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00lr-9213000000-81d952eb13ada2d38017 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-8f76428db1edd586ada6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-0001900000-5e42402d7eb11fdb45fc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03dj-3009400000-ba4d5a7cf9982f6349c5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-9c9187b85bcd287b4a7a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000900000-f18ac862b52032d52677 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-1007900000-64587e5bf38b366b2d83 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0089-0009700000-a3dcbd300ee5db4a3439 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a5i-9147200000-1b568633729e023b1f89 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a59-9210000000-a3c620a59a8d6c7f2143 | 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 | HMDB0037914 |
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FooDB ID | FDB017070 |
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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 | 11596035 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 131752255 |
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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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