| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:07:15 UTC |
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| Update Date | 2020-05-11 20:53:56 UTC |
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| BMDB ID | BMDB0004025 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Pregnanediol |
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| Description | 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. Pregnanediol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| (3a,5b,20S)-Pregnane-3,20-diol | HMDB | | 3a,20a-Dihydroxy-5b-pregnane | HMDB | | 5b-Pregnane-3a,20a-diol | HMDB | | 5beta-Pregnane-3alpha,20 alpha-diol | HMDB | | Pregnandiol | 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,10S,11S,14S,15R)-14-ethyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,5-diol |
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| Traditional Name | 5b-pregnane-3a,20a-diol |
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| CAS Registry Number | 80-92-2 |
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| SMILES | [H][C@@]12CC[C@H](CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CC(O)(O)CC[C@]12C |
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| InChI Identifier | InChI=1S/C21H36O2/c1-4-14-6-8-17-16-7-5-15-13-21(22,23)12-11-20(15,3)18(16)9-10-19(14,17)2/h14-18,22-23H,4-13H2,1-3H3/t14-,15?,16-,17-,18-,19+,20-/m0/s1 |
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| InChI Key | JBSVQUOGNMYMSF-CIQUAOMQSA-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
- 3-beta-hydroxysteroid
- 3-alpha-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Cyclic alcohol
- Carbonyl hydrate
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 | 243.5 °C | 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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