| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:27 UTC |
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| Update date | 2019-11-26 03:10:44 UTC |
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| Primary ID | FDB014772 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Cyclosadol |
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| Description | Cyclosadol belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review a significant number of articles have been published on Cyclosadol. |
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| CAS Number | 25850-61-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C31H52O |
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| IUPAC name | 15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol |
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| InChI Identifier | InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h9,20,22-26,32H,10-19H2,1-8H3/b21-9+ |
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| InChI Key | BTLJUKNIXFTSMI-ZVBGSRNCSA-N |
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| Isomeric SMILES | CC(C)C(\C)=C\CC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C |
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| Average Molecular Weight | 440.744 |
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| Monoisotopic Molecular Weight | 440.401816286 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. |
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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 | Cycloartanols and derivatives |
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| Direct Parent | Cycloartanols and derivatives |
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| Alternative Parents | |
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| Substituents | - Cycloartanol-skeleton
- Triterpenoid
- Cycloartane-skeleton
- 9b,19-cyclo-lanostane-skeleton
- 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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| 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 | Cyclosadol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-2025900000-f9ddd1ecf43eb0dab60b | Spectrum | | Predicted GC-MS | Cyclosadol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-4011900000-d92bea151723d4ab5b3c | Spectrum | | Predicted GC-MS | Cyclosadol, 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 | splash10-006x-1003900000-7e2aeada68292da9eea2 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-008l-6019300000-6c5241805118ff93400c | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00lr-9066200000-951668c9b2fa00609f9e | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000900000-d2836d1ccc7bef566602 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000900000-1316b9f34adeef148bdc | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-3005900000-c2d8a5e1eb09f3031ac6 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000900000-6abf4200d93b5ca719d0 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000900000-6abf4200d93b5ca719d0 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0002900000-a7f9dbed674f16eae436 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-9101100000-3ae924562b65b553113c | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a5a-9111000000-1226a46854f8ffa5e3cb | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a5c-9211000000-a262314c8ec74f1bb755 | 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 | 12312851 |
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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 | HMDB35968 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JVR23-Z:JVR23-Z |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | CYCLOSADOL |
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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 | |
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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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