| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:51:49 UTC |
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| Update Date | 2020-04-22 15:09:56 UTC |
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| BMDB ID | BMDB0002156 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 3a,20b-Pregnanediol |
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| Description | 3a,20b-Pregnanediol 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. Based on a literature review a significant number of articles have been published on 3a,20b-Pregnanediol. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 3-alpha,20-beta-Pregnanediol | HMDB |
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| Chemical Formula | C21H36O2 |
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| Average Molecular Weight | 320.5093 |
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| Monoisotopic Molecular Weight | 320.271530396 |
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| IUPAC Name | (1S,2S,5R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol |
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| Traditional Name | 3a,20b-pregnanediol |
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| CAS Registry Number | 883879-68-3 |
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| SMILES | [H][C@@]12CC[C@H]([C@H](C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@H](O)CC[C@]12C |
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| InChI Identifier | InChI=1S/C21H36O2/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/h13-19,22-23H,4-12H2,1-3H3/t13-,14?,15+,16-,17+,18-,19-,20-,21+/m0/s1 |
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| InChI Key | YWYQTGBBEZQBGO-TUSLFBNQSA-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-hydroxysteroid
- 3-alpha-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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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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