| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:02 UTC |
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| Update date | 2019-11-26 03:01:01 UTC |
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| Primary ID | FDB006225 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | (24S)-14alpha,24-Dimethyl-9beta,19-cyclo-5alpha-cholest-25en-3beta-ol |
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| Description | (24s)-14alpha,24-dimethyl-9beta,19-cyclo-5alpha-cholest-25en-3beta-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (24s)-14alpha,24-dimethyl-9beta,19-cyclo-5alpha-cholest-25en-3beta-ol can be found in french plantain, which makes (24s)-14alpha,24-dimethyl-9beta,19-cyclo-5alpha-cholest-25en-3beta-ol a potential biomarker for the consumption of this food product. |
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| CAS Number | Not Available |
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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 | (1S,3R,6S,8S,12S,15S,16R)-15-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-12,16-dimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol |
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| InChI Identifier | InChI=1S/C29H48O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h20-25,30H,1,7-18H2,2-6H3/t20-,21-,22+,23+,24+,25?,26-,27+,28-,29+/m1/s1 |
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| InChI Key | NEYDVBKPEQZSBX-YSCDFPNXSA-N |
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| Isomeric SMILES | [H][C@@]12CCC3[C@@]4(C[C@]14CC[C@H](O)C2)CC[C@]1(C)[C@@H](CC[C@@]31C)[C@H](C)CC[C@@H](C)C(C)=C |
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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 | Not Available |
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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 | Not Available |
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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-1019500000-ceadab52fe1b95833417 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01qa-4029100000-8e1f9bfd62cb93ddb6ad | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-8089000000-254edc9898224ade1b41 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0002900000-06f871eb4fd0de6f893e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0004900000-3aca0b40f728416884b1 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002b-2009000000-cb2f9699647ef33d06be | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-02a9-9123200000-1eeba76eac7fdc33dab8 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06sr-9240000000-09c3396c39bacccbe6ba | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-090u-9310100000-e8a652d55eeaf54494ad | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000900000-363450e12a0ea926276e | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000900000-363450e12a0ea926276e | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-1002900000-81f9063bc4c8e1114f15 | 2021-10-21 | 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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | (24S)-14ALPHA,24-DIMETHYL-9BETA,19-CYCLO-5ALPHA-CHOLEST-25EN-3BETA-OL |
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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 | — 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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