Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:11 UTC |
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Update date | 2019-11-26 03:02:55 UTC |
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Primary ID | FDB008644 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3,5-Dihydroxyergosta-7,22-dien-6-one |
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Description | 3,5-Dihydroxyergosta-7,22-dien-6-one 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. Based on a literature review a small amount of articles have been published on 3,5-Dihydroxyergosta-7,22-dien-6-one. |
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CAS Number | 111-40-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C28H44O3 |
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IUPAC name | 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one |
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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/h7-8,15,17-20,22-24,29,31H,9-14,16H2,1-6H3/b8-7+ |
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InChI Key | KAIVGEVOBNIWLR-BQYQJAHWSA-N |
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Isomeric SMILES | CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3CCC12C |
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Average Molecular Weight | 428.6472 |
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Monoisotopic Molecular Weight | 428.329045274 |
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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 | |
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Substituents | - Ergosterol-skeleton
- 3-hydroxy-delta-7-steroid
- 3-hydroxysteroid
- 6-oxosteroid
- 5-hydroxysteroid
- Oxosteroid
- Hydroxysteroid
- Delta-7-steroid
- Cyclohexenone
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Ketone
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organooxygen compound
- Aliphatic homopolycyclic compound
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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 | 3,5-Dihydroxyergosta-7,22-dien-6-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0o70-2119400000-e133bc43dd4dffe97a12 | Spectrum | Predicted GC-MS | 3,5-Dihydroxyergosta-7,22-dien-6-one, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-3100190000-9f2ceebb2924e21ba5d6 | Spectrum | Predicted GC-MS | 3,5-Dihydroxyergosta-7,22-dien-6-one, 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 | splash10-03fr-1003900000-63f213b5dee74943ae63 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01si-8129400000-cd6942f2f0f79e811aaa | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00o0-9034100000-fca7961747973d68e9d6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-d882becd1dac93dcc927 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0001900000-c32c168afe77da1297e5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03yi-3009400000-40cf875bbfcdfe4e2658 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-a509d4af6bebc9e05806 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000900000-aa84c8d2891f8e6bb80f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-1009700000-c06a9cac1595eafd7cb6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0017900000-edbe38e81ccdb54bd714 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-057i-9248500000-eb56f5ca1b49cd6ca4d3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0560-9422000000-aa45fcc0938de4a7474d | 2021-09-23 | 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 | HMDB31953 |
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CRC / DFC (Dictionary of Food Compounds) ID | BZT08-A:DOP53-N |
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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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