Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:21 UTC |
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Update date | 2019-11-26 03:19:38 UTC |
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Primary ID | FDB020923 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol |
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Description | (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-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,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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CAS Number | 104729-39-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C28H42O |
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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-6,8,10-trien-5-ol |
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InChI Identifier | InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,22,24,26,29H,11-16H2,1-6H3/b8-7+ |
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InChI Key | SHHHPKBCWIDXJY-BQYQJAHWSA-N |
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Isomeric SMILES | CC(C)C(C)\C=C\C(C)C1CCC2=C3C=CC4=CC(O)CCC4(C)C3CCC12C |
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Average Molecular Weight | 394.6325 |
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Monoisotopic Molecular Weight | 394.323565966 |
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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 | |
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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,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00or-1019000000-cd4cb675c4a581f696e7 | Spectrum | Predicted GC-MS | (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udi-4004900000-ec8694e98666773d08bf | Spectrum | Predicted GC-MS | (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-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 | splash10-004j-1009000000-bd93f84c33b894dcb971 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9028000000-cec14a03110396592a0c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9066000000-6bca112a6a93c02da6a9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0009000000-f5b39dad8dba63ca65aa | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0009000000-de8c8f52bb6cd1dce7f9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-3029000000-3e04532d98b087c9ff1e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0039000000-90c6de8a1611785e17c9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-6069000000-4d7dd81f2c9d6ef5823b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a5c-9321000000-bde89eae29423a93cfc1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0009000000-e834639121d2c204781a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0009000000-f476e1254af4985859de | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-0019000000-6e197f58e78626ac90f7 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | HMDB41050 |
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CRC / DFC (Dictionary of Food Compounds) ID | NGN27-A:NGN28-B |
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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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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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