Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:46 UTC |
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Update date | 2019-11-26 03:11:26 UTC |
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Primary ID | FDB015316 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (3beta,4alpha,5alpha,14alpha,24xi)-4,14,24-Trimethylcholest-9(11)-en-3-ol |
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Description | (3beta,4alpha,5alpha,14alpha,24xi)-4,14,24-Trimethylcholest-9(11)-en-3-ol 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 (3beta,4alpha,5alpha,14alpha,24xi)-4,14,24-Trimethylcholest-9(11)-en-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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CAS Number | 68520-27-4 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C30H52O |
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IUPAC name | 14-(5,6-dimethylheptan-2-yl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol |
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InChI Identifier | InChI=1S/C30H52O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h14,19-24,26-27,31H,9-13,15-18H2,1-8H3 |
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InChI Key | NWPXYRKVJLBSQU-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C(C)CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC4(C)C3=CCC12C |
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Average Molecular Weight | 428.7333 |
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Monoisotopic Molecular Weight | 428.401816286 |
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Classification |
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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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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 84.04%; H 12.22%; O 3.73% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | (3beta,4alpha,5alpha,14alpha,24xi)-4,14,24-Trimethylcholest-9(11)-en-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03dj-3009700000-3052de93f410596bf5f8 | Spectrum | Predicted GC-MS | (3beta,4alpha,5alpha,14alpha,24xi)-4,14,24-Trimethylcholest-9(11)-en-3-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0079-3002900000-b64760f9aef4c2053a27 | Spectrum | Predicted GC-MS | (3beta,4alpha,5alpha,14alpha,24xi)-4,14,24-Trimethylcholest-9(11)-en-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (3beta,4alpha,5alpha,14alpha,24xi)-4,14,24-Trimethylcholest-9(11)-en-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01t9-1003900000-d8b6397f1e9f849c1471 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02br-7139400000-49c3b88e07cd9cb75895 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-9055100000-2260c6e97ee17eaca807 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-3f332a924960ddfb48e6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000900000-fe9ff3bd868dee84387e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-4009700000-5dcb722adf237e9338c1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00pr-9124500000-af4b736d1dc94596a040 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bu0-9221000000-b7e4a777fa3b85cefc13 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a5c-9611000000-0b9a2ca182c2d00bcfd7 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-ed006f256d0151ef0614 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000900000-a86ce078e92c1fd546f8 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0002900000-f9ce77b366047612a4f6 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4477967 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5319735 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB36429 |
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CRC / DFC (Dictionary of Food Compounds) ID | JZM95-Z:JZM96-A |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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