| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:25:34 UTC |
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| Update Date | 2020-04-22 15:18:27 UTC |
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| BMDB ID | BMDB0006754 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al |
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| Description | 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al is an extremely weak basic (essentially neutral) compound (based on its pKa). Within cattle, 11b,21-dihydroxy-3,20-oxo-5b-pregnan-18-al participates in a number of enzymatic reactions. In particular, 11b,21-dihydroxy-3,20-oxo-5b-pregnan-18-al can be converted into 3a,11b,21-trihydroxy-20-oxo-5b-pregnan-18-al through its interaction with the enzyme aldo-keto reductase family 1 member C4. In addition, 11b,21-dihydroxy-3,20-oxo-5b-pregnan-18-al can be converted into aldosterone; which is mediated by the enzyme 3-oxo-5-beta-steroid 4-dehydrogenase. In cattle, 11b,21-dihydroxy-3,20-oxo-5b-pregnan-18-al is involved in the metabolic pathway called the steroidogenesis pathway. |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C21H32O5 |
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| Average Molecular Weight | 364.482 |
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| Monoisotopic Molecular Weight | 364.22497413 |
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| IUPAC Name | (1S,2S,5R,7R,10S,11S,15S,17R)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-15-carbaldehyde |
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| Traditional Name | (1S,2S,5R,7R,10S,11S,15S,17R)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-15-carbaldehyde |
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| CAS Registry Number | Not Available |
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| SMILES | [H]C1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])[C@]([H])(O)C[C@@]12C=O)C(=O)CO |
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| InChI Identifier | InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-17,19,22,24-25H,2-10H2,1H3/t12-,13-,14+,15+,16?,17-,19-,20+,21+/m1/s1 |
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| InChI Key | YWTDWORQGPLRLL-JXAQCCJESA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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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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