Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 03:48:25 UTC |
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Update Date | 2016-11-09 01:20:49 UTC |
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Accession Number | CHEM032926 |
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Identification |
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Common Name | (3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol |
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Class | Small Molecule |
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Description | (3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol is found in mushrooms. (3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol is a constituent of Ganoderma lucidum (reishi). |
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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,8X,9X,15X,24X)-8,9-Epoxyergosta-5,22-diene-3,15-diol | Generator | (3Β,8X,9X,15X,24X)-8,9-epoxyergosta-5,22-diene-3,15-diol | Generator | (3R)-3-Hydroxy-octanoic acid | HMDB | (R)-3-Hydroxycaprylic acid | HMDB | (R)-3-OH Octanoic acid | HMDB | (R)-3-OH-Caprylic acid | HMDB | (R)-beta-Hydroxycaprylic acid | HMDB | (R)-beta-Hydroxyoctanoic acid | HMDB | (R)-beta-OH-Caprylic acid | HMDB | (R)-beta-OH-Octanoic acid | HMDB | (3R)-3-Hydroxy-octanoate | HMDB | (R)-3-Hydroxycaprylate | HMDB | (R)-3-OH Octanoate | HMDB | (R)-3-OH-Caprylate | HMDB | (R)-b-Hydroxycaprylate | HMDB | (R)-b-Hydroxycaprylic acid | HMDB | (R)-beta-Hydroxycaprylate | HMDB | (R)-Β-hydroxycaprylate | HMDB | (R)-Β-hydroxycaprylic acid | HMDB | (R)-b-Hydroxyoctanoate | HMDB | (R)-b-Hydroxyoctanoic acid | HMDB | (R)-beta-Hydroxyoctanoate | HMDB | (R)-Β-hydroxyoctanoate | HMDB | (R)-Β-hydroxyoctanoic acid | HMDB | (R)-b-OH-Caprylate | HMDB | (R)-b-OH-Caprylic acid | HMDB | (R)-beta-OH-Caprylate | HMDB | (R)-Β-OH-caprylate | HMDB | (R)-Β-OH-caprylic acid | HMDB | (R)-b-OH-Octanoate | HMDB | (R)-b-OH-Octanoic acid | HMDB | (R)-beta-OH-Octanoate | HMDB | (R)-Β-OH-octanoate | HMDB | (R)-Β-OH-octanoic acid | HMDB | (R)-3-Hydroxyoctanoate | HMDB |
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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 | 133587-90-3 |
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IUPAC Name | 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁵]octadec-7-ene-5,12-diol |
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Traditional Name | 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁵]octadec-7-ene-5,12-diol |
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SMILES | CC(C)C(C)\C=C\C(C)C1CC(O)C2C34CC=C5CC(O)CCC5(C)C3(CCC12C)O4 |
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InChI Identifier | InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-16-23(30)24-25(22,5)13-14-28-26(6)11-10-21(29)15-20(26)9-12-27(24,28)31-28/h7-9,17-19,21-24,29-30H,10-16H2,1-6H3/b8-7+ |
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InChI Key | HXIUWYSJPGHECU-BQYQJAHWSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. |
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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 | Ergostane steroids |
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Alternative Parents | |
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Substituents | - Ergostane-skeleton
- Oxepane
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-01qi-1249400000-8a73747320c83cbf711a | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-0a4i-2212490000-d3df15ed65e96bc2710d | 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-1005900000-0ea3d87b2162dba8e2bb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01u3-8419400000-00b8197a255910ab9a67 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gc0-9302000000-925c880466d7de97edbd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-80b37f2f4b91be6a4652 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-0001900000-a4c6a6d431357d41847b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01t9-1957300000-5884d60dcb66cdc36b86 | 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-0000900000-05d54a7a2455837a10b6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0009600000-8d9b664bb2d6361701ac | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-1002900000-3163ebb2cb779a1c485d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a7i-9222200000-2b805cca19f212ca5917 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053r-9100000000-1aa4ea744cf7a2a15a4f | 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 | HMDB0039602 |
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FooDB ID | FDB019228 |
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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 | 4472286 |
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ChEBI ID | 37099 |
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PubChem Compound ID | 5312861 |
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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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