| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 12:56:46 UTC |
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| Update Date | 2016-11-09 01:23:18 UTC |
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| Accession Number | CHEM045216 |
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| Identification |
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| Common Name | prednylidene |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C22H28O5 |
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| Average Molecular Mass | 372.461 g/mol |
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| Monoisotopic Mass | 372.194 g/mol |
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| CAS Registry Number | 599-33-7 |
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| IUPAC Name | 14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-13-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one |
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| Traditional Name | 14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-13-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one |
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| SMILES | CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CC(=C)C2(O)C(=O)CO |
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| InChI Identifier | InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3 |
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| InChI Key | WSVOMANDJDYYEY-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. |
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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 | Hydroxysteroids |
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| Direct Parent | 21-hydroxysteroids |
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| Alternative Parents | |
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| Substituents | - Progestogin-skeleton
- 21-hydroxysteroid
- 20-oxosteroid
- Pregnane-skeleton
- 3-oxo-delta-1,4-steroid
- 3-oxosteroid
- Oxosteroid
- 11-hydroxysteroid
- 17-hydroxysteroid
- Delta-1,4-steroid
- Cyclic alcohol
- Tertiary alcohol
- Alpha-hydroxy ketone
- Ketone
- Secondary alcohol
- Cyclic ketone
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ab9-0009000000-99b1be86b28382eb817b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-0349000000-b190e1c38e0d393a1ff1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-067i-1692000000-376138865d5a7fad926c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0009000000-c041db4c5238df3dc7f2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0nta-2029000000-7db9ad78807fca9bb015 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9086000000-39bb2075a756c693efa0 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 11740 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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