Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:12 UTC |
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Update date | 2020-09-17 15:42:00 UTC |
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Primary ID | FDB012493 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | D5-Avenasterol |
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Description | Avenasterol, also known as 29-isofucosterol, belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Thus, avenasterol is considered to be a sterol lipid molecule. Avenasterol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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CAS Number | 18472-36-1 |
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Structure | |
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Synonyms | Synonym | Source |
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24-Ethylidenecholesterol | manual | D5-Avenasterin | manual | D5-Avenasterol | db_source | D5-Avenosterol | manual | delta5-Avenasterol | biospider | Stigmasta-5,24(28)-dien-3b-ol | manual |
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Predicted Properties | |
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Chemical Formula | C29H48O |
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IUPAC name | (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol |
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InChI Identifier | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
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InChI Key | OSELKOCHBMDKEJ-WGMIZEQOSA-N |
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Isomeric SMILES | C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
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Average Molecular Weight | 412.702 |
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Monoisotopic Molecular Weight | 412.370516166 |
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Classification |
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Classification | Not classified |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Biological role: Industrial application: |
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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 84.40%; H 11.72%; O 3.88% | DFC |
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Melting Point | Mp 137° | DFC |
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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 | [a]26D -37.6 (CHCl3) | DFC |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-090r-6973000000-3f7408d99c0efb91ca34 | 2015-03-01 | View Spectrum | Predicted GC-MS | D5-Avenasterol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000t-1109000000-109d24725226b225bf0b | Spectrum | Predicted GC-MS | D5-Avenasterol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06di-2104900000-fd4678ce9164cc207101 | Spectrum | Predicted GC-MS | D5-Avenasterol, 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 | splash10-01ot-1019500000-bcaac8318b52fbef2725 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-6259100000-c5a8fd880d63c55bcacf | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-7094000000-d9a6cedb0a89fad97057 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0002900000-82a40a2a370fc124e6ef | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0005900000-96d823e5c0a704f96e3d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-2009000000-6ab638e744dcb194bcf2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000900000-363450e12a0ea926276e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000900000-7b289abe7c3abd46f650 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-1002900000-e69a5278bd381695c11f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0009000000-9e612794ea2c28ad6a2c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0i0c-5169000000-9c2cec3fb85ecb36abaf | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a5d-9320000000-9cc3e8c4c8ef033f50cb | 2021-09-24 | View Spectrum |
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NMR | |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | HHL06-C:HHL07-D |
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EAFUS ID | Not Available |
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Dr. Duke ID | 5-AVENASTEROL|DELTA-5-STIGMASTEROL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00003645 |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181. — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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