Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:49:06 UTC |
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Update Date | 2016-11-09 01:22:36 UTC |
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Accession Number | CHEM042076 |
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Identification |
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Common Name | 5-β-pregnan-3,20 dione |
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Class | Small Molecule |
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Description | A C21-steroid that is 5beta-pregnane with oxo groups at positions 3 and 20. |
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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 | Value | Source |
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3,20-Pregnanedione | ChEBI | 5beta-Dihydroprogesterone | ChEBI | 5beta-Pregnan-3,20-dione | ChEBI | 5b-Dihydroprogesterone | Generator | 5Β-dihydroprogesterone | Generator | 5b-Pregnan-3,20-dione | Generator | 5Β-pregnan-3,20-dione | Generator | (5b)-PREGNANE-3,20-dione | Generator | (5Β)-pregnane-3,20-dione | Generator | (5BETA)-PREGNANE-3,20-dione | ChEBI |
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Chemical Formula | C21H32O2 |
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Average Molecular Mass | 316.478 g/mol |
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Monoisotopic Mass | 316.240 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (1S,2S,7R,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one |
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Traditional Name | (5β)-pregnane-3,20-dione |
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SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O |
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InChI Identifier | InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1 |
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InChI Key | XMRPGKVKISIQBV-XWOJZHJZSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane 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 | Pregnane steroids |
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Direct Parent | Gluco/mineralocorticoids, progestogins and derivatives |
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Alternative Parents | |
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Substituents | - Progestogin-skeleton
- 20-oxosteroid
- 3-oxo-5-beta-steroid
- Oxosteroid
- 3-oxosteroid
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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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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GC-MS | GC-MS Spectrum - GC-MS (Non-derivatized) | splash10-0kkc-7920000000-b2f5e9cd5c5f21cf2c3e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0259000000-c2d751219b7bd83c50f5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05ot-0492000000-6952daff63896df17039 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-2390000000-3a3d590dd4e3e70e717b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0019000000-154e3b1bd00054948dbc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0049000000-d7397d0cc04aa171ef93 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006t-2090000000-fef94b1e76f86c22183c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-0069000000-9a5dc6a8c96deb8fb292 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-009t-1491000000-c085f98672eb15cc3dbb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9710000000-1235b6cf9eb7965603a2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-be6e06313d0abca8e664 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0029000000-9ca213f70ddd56044add | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000j-0091000000-20393648742744408be0 | 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 | DB07557 |
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HMDB ID | Not Available |
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FooDB ID | FDB030586 |
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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 | 30154 |
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PubChem Compound ID | 92745 |
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Kegg Compound ID | C05479 |
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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 | |
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