| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:09:49 UTC |
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| Update date | 2019-11-26 03:05:25 UTC |
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| Primary ID | FDB011787 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 25-Methylgramisterol |
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| Description | 25-Methylgramisterol 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 25-Methylgramisterol. |
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| CAS Number | 123086-79-3 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 25-Methylgramisterol | db_source |
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| Predicted Properties | |
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| Chemical Formula | C30H50O |
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| IUPAC name | 14-(6,6-dimethyl-5-methylideneheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol |
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| InChI Identifier | InChI=1S/C30H50O/c1-19(9-10-20(2)28(4,5)6)23-13-14-25-22-11-12-24-21(3)27(31)16-18-30(24,8)26(22)15-17-29(23,25)7/h11,19,21,23-27,31H,2,9-10,12-18H2,1,3-8H3 |
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| InChI Key | KRMCRDNDVNGZDL-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(CCC(=C)C(C)(C)C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C |
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| Average Molecular Weight | 426.7174 |
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| Monoisotopic Molecular Weight | 426.386166222 |
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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
- Hydroxysteroid
- 3-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- Delta-7-steroid
- 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 | 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 84.44%; H 11.81%; O 3.75% | 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 | 25-Methylgramisterol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03dj-1019300000-e16df962f75696b0f4e8 | Spectrum | | Predicted GC-MS | 25-Methylgramisterol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-2002900000-d02dfe926fceebddb01b | Spectrum | | Predicted GC-MS | 25-Methylgramisterol, 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, Negative | splash10-004i-0000900000-65e8c281e83f311e59d3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000900000-8a7f0ece3ea156e838a8 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-2019700000-ecb333b344fad277bfbc | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-590c9e4adfdd12b64d93 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000900000-590c9e4adfdd12b64d93 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00fr-0001900000-3a0fe3ea62d0b8291150 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056r-0012900000-14051f71fd8963e0cba3 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06vi-0239300000-ebe80aa7994849845b05 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03yi-4197100000-0b9ca91682cd0d3ef72c | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-016r-3093500000-e77bf65f5483d2a36ca0 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9055100000-4d52a5cad0dee5fa4927 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9822000000-61717b5cd526e2487877 | 2021-09-24 | 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 | HMDB33684 |
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| CRC / DFC (Dictionary of Food Compounds) ID | HHD88-O:GZF73-B |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | 25-METHYLGRAMISTEROL |
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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 | — 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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