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 10:49:45 UTC |
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Update Date | 2020-02-26 21:26:44 UTC |
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HMDB ID | HMDB0006753 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al |
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Description | 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al, also known as not available, 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. 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al 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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3alpha,11beta,21-Trihydroxy-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 | (5R)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde |
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Traditional Name | (5R)-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 | CC12CC[C@@H](O)CC1CCC1C3CCC(C(=O)CO)C3(CC(O)C21)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-NDCWLUSSSA-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 | splash10-001s-0319000000-cbab8674e6351e8fa042 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-014i-1010390000-69f51640095eeadde81c | 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-c65747d417176b5c039a | 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 | splash10-0a70-7098000000-8bcc5760748cc6a69e42 | Spectrum |
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