Record Information |
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Version | 4.0 |
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Status | Expected but not Quantified |
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Creation Date | 2008-08-06 10:57:16 UTC |
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Update Date | 2020-02-26 21:26:44 UTC |
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HMDB ID | HMDB0006754 |
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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 | 11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al is an intermediate in C21-Steroid hormone metabolism. 11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al is converted from Aldosterone via the enzyme 3-oxo-5beta-steroid 4-dehydrogenase (EC:1.3.99.6). It is then converted to 3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al via the enzyme 3-alpha-hydroxysteroid dehydrogenase (EC:1.1.1.50). |
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Structure | |
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Synonyms | Value | Source |
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11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al | HMDB |
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Chemical Formula | C21H32O5 |
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Average Molecular Weight | 364.4758 |
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Monoisotopic Molecular Weight | 364.224974134 |
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IUPAC Name | (1S,2S,5R,7R,10S,11S)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde |
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Traditional Name | (1S,2S,5R,7R,10S,11S)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12CCC(C(=O)CO)C1(CC(O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C)C=O |
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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-SXWUTGHTSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. |
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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 | Hydroxysteroids |
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Direct Parent | 21-hydroxysteroids |
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Alternative Parents | |
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Substituents | - Progestogin-skeleton
- 21-hydroxysteroid
- 20-oxosteroid
- Pregnane-skeleton
- 18-oxosteroid
- 3-hydroxysteroid
- 3-alpha-hydroxysteroid
- Oxosteroid
- 11-hydroxysteroid
- Cyclic alcohol
- Alpha-hydroxy ketone
- Ketone
- Secondary alcohol
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aldehyde
- Primary 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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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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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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| Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-001j-0319000000-f5050356c58aebe49435 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-014i-1311790000-63fe8c14e0e40b6ac8ba | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00mk-0009000000-c1bce2add0ff441b02af | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00os-0119000000-8f8e51f57f94947fb175 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kr-4297000000-9a84b0fc94223a58c7f5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0009000000-02d44db33264740a8017 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-07cb-1009000000-30c142d96cd09c673dba | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a70-8098000000-9cc61ed106a6efa75b0c | Spectrum |
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