| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:29:09 UTC |
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| Update Date | 2020-04-22 15:03:07 UTC |
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| BMDB ID | BMDB0000353 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 3b,15b,17a-Trihydroxy-pregnenone |
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| Description | 3b,15b,17a-Trihydroxy-pregnenone 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. 3b,15b,17a-Trihydroxy-pregnenone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C21H32O4 |
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| Average Molecular Weight | 348.483 |
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| Monoisotopic Molecular Weight | 348.23005951 |
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| IUPAC Name | (1S,2S,10R,11S,14R,15S)-14-ethyl-5,12,14-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-3-one |
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| Traditional Name | (1S,2S,10R,11S,14R,15S)-14-ethyl-5,12,14-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-3-one |
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| CAS Registry Number | Not Available |
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| SMILES | [H]C1(O)C[C@](O)(CC)[C@@]2(C)CC[C@@]3([H])[C@@]([H])(CCC4([H])CC(O)=CC(=O)[C@]34C)[C@]12[H] |
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| InChI Identifier | InChI=1S/C21H32O4/c1-4-21(25)11-16(23)18-14-6-5-12-9-13(22)10-17(24)20(12,3)15(14)7-8-19(18,21)2/h10,12,14-16,18,22-23,25H,4-9,11H2,1-3H3/t12?,14-,15+,16?,18-,19+,20+,21-/m1/s1 |
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| InChI Key | YXMCPINQJVUPGV-YLXYXXLNSA-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
- 17-hydroxysteroid
- Oxosteroid
- 1-oxosteroid
- Hydroxysteroid
- 15-hydroxysteroid
- 3-hydroxysteroid
- Cyclohexenone
- Vinylogous acid
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Polyol
- Enol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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| Synthesis Reference | Joannou, George E.; Reeder, Anthony Y. 15b-Hydroxysteroids. (Part V). Steroids of the human perinatal period: the synthesis of 3b,15b,17a-trihydroxy-5-pregnen-20-one from 15b,17a-dihydroxy-4-pregnen-3,20-dione. Steroids (1996), 61(1), 18-21. |
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