| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:10:18 UTC |
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| Update date | 2019-11-26 03:07:24 UTC |
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| Primary ID | FDB012688 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 4alpha-Methylfecosterol |
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| Description | Minor constituent of yeast and constituent of wheat germ oil (Triticum aestivum)
4alpha-Methylfecosterol is involved in the biosynthesis of steroids. 4alpha-Methylfecosterol is converted from delta8,14 -Sterol by delta14-sterol reductase [EC:1.3.1.70]. 4alpha-Methylfecosterol is converted to 24-Methylene lophenol by cholestenol delta-isomerase [EC:5.3.3.5]. 4alpha-Methylfecosterol is found in wheat and cereals and cereal products. |
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| CAS Number | 17757-07-2 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C29H48O |
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| IUPAC name | (2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol |
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| InChI Identifier | InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3 |
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| InChI Key | QLDNWJOJCDIMKK-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)C(=C)CCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3 |
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| Average Molecular Weight | 412.6908 |
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| Monoisotopic Molecular Weight | 412.370516158 |
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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-beta-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Ontology | No ontology term |
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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 | 4a-Methylfecosterol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0032-0019000000-6f8c8cd8a7d225a3048f | Spectrum | | Predicted GC-MS | 4a-Methylfecosterol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06di-2004900000-8877055f754f2b4ac001 | Spectrum | | Predicted GC-MS | 4a-Methylfecosterol, 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 | splash10-03dj-1019400000-5a5687b63ecb5002e1c0 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03gj-5029100000-c5c21496ecefaf5c6379 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-6069000000-672d03b792b2837c1872 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0002900000-02f9c4807c829d504e2a | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0004900000-cb8bcbf4d9a655149a7b | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000t-1009000000-1ac1e40e61ccf477c8bb | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000900000-363450e12a0ea926276e | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000900000-363450e12a0ea926276e | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-0001900000-02f5c43e79de8082e487 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03xs-0049400000-b3d2f15911af4078abf4 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-066r-9278100000-93d1a3b37109728cc23e | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053u-8930000000-e82c5a534a1740fa5cf3 | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 167937 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C15776 |
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| Pubchem Compound ID | 193524 |
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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 | HMDB06845 |
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| CRC / DFC (Dictionary of Food Compounds) ID | HJS74-S:HJS75-T |
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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 | C00007524 |
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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 | |
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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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