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 15:56:24 UTC |
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Update Date | 2020-02-26 21:26:44 UTC |
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HMDB ID | HMDB0006764 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 17a,20a-Dihydroxycholesterol |
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Description | 17alpha,21-Dihydroxypregnenolone, also known as 3β,17,21-trihydroxy-pregn-5-en-20-one, 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. Thus, 17alpha,21-dihydroxypregnenolone is considered to be a steroid lipid molecule. 17alpha,21-Dihydroxypregnenolone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | |
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Synonyms | Value | Source |
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17a,21-Dihydroxypregnenolone | Generator | 17Α,21-dihydroxypregnenolone | Generator | 17alpha,21-Dihydroxypreg-nenolone | HMDB | 17, 21-Dihydroxypregnenolone | HMDB | 3Β,17α,21-trihydroxypregnenone | HMDB | 3beta,17alpha,21-Trihydroxypregnenone | HMDB | 17,21-Dihydroxypregnenolone | HMDB | 3Β,17,21-trihydroxy-pregn-5-en-20-one | HMDB | 3beta,17,21-Trihydroxy-pregn-5-en-20-one | HMDB | (3Β)-3,17,21-trihydroxypregn-5-en-20-one | HMDB | (3beta)-3,17,21-Trihydroxypregn-5-en-20-one | HMDB | 3Β,17α,21-trihydroxypregn-5-en-20-one | HMDB | 3beta,17alpha,21-Trihydroxypregn-5-en-20-one | HMDB | 17alpha,20alpha-Dihydroxycholesterol | HMDB |
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Chemical Formula | C27H46O3 |
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Average Molecular Weight | 418.6523 |
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Monoisotopic Molecular Weight | 418.344695338 |
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IUPAC Name | (2R,5S,10R,14R,15S)-14-[(2R)-2-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-diol |
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Traditional Name | (2R,5S,10R,14R,15S)-14-[(2R)-2-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-diol |
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CAS Registry Number | Not Available |
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SMILES | [H]C12CC[C@](O)([C@](C)(O)CCCC(C)C)[C@@]1(C)CCC1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |
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InChI Identifier | InChI=1S/C27H46O3/c1-18(2)7-6-13-26(5,29)27(30)16-12-23-21-9-8-19-17-20(28)10-14-24(19,3)22(21)11-15-25(23,27)4/h8,18,20-23,28-30H,6-7,9-17H2,1-5H3/t20-,21+,22?,23?,24-,25-,26+,27+/m0/s1 |
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InChI Key | PRZXKPDANWDCNC-IMVKCWHASA-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
- 3-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- Oxosteroid
- 3-beta-hydroxy-delta-5-steroid
- 3-beta-hydroxysteroid
- 17-hydroxysteroid
- Delta-5-steroid
- Cyclic alcohol
- Tertiary alcohol
- Alpha-hydroxy ketone
- Ketone
- Secondary alcohol
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Primary alcohol
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Health effect: |
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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 | splash10-0uel-2239400000-41515f4297af4971a848 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-00xr-2011249000-a657d6ae561e24b74e38 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uxr-0003900000-f535ba20543aafa8bd7e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fl9-9048500000-57767148817dd16563d3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0avi-9125000000-7949d9d82d4f9d3b2002 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0002900000-95b5f04d6c6ec228cfaf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014s-2485900000-cd3f9e369ac3a24ebfe1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0079-1194100000-2d013ecd999936b89e11 | Spectrum |
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