Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 05:16:37 UTC |
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Update Date | 2016-11-09 01:21:12 UTC |
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Accession Number | CHEM034852 |
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Identification |
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Common Name | 3b,17a-Dihydroxy-5a-androstane |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(3b,5a,17a)-Androstane-3,17-diol | HMDB | 5a-Androstane-3b,17a-diol | HMDB |
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Chemical Formula | C19H32O2 |
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Average Molecular Mass | 292.456 g/mol |
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Monoisotopic Mass | 292.240 g/mol |
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CAS Registry Number | 5856-11-1 |
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IUPAC Name | (2S,5S,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,14-diol |
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Traditional Name | 5a-androstane-3b,17a-diol |
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SMILES | C[C@]12CCC3C(CCC4C[C@@H](O)CC[C@]34C)C1CC[C@H]2O |
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InChI Identifier | InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,17+,18-,19-/m0/s1 |
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InChI Key | CBMYJHIOYJEBSB-ILNNWSBUSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. |
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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 | Androstane steroids |
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Direct Parent | Androgens and derivatives |
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Alternative Parents | |
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Substituents | - Androgen-skeleton
- 17-hydroxysteroid
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-03gi-0290000000-2102975bd891dd587151 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-05fr-2227900000-87cd967afbbb2453594f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004l-0090000000-f273d079c7767f673ac4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-0290000000-241c15d984d5502957c2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00mk-2790000000-1cfe15a3e20555af8c99 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0090000000-7976b987ec10e61bdb4c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006x-0090000000-72251dd83cca96a12d44 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01r5-0190000000-1da2626be2ffb7cb7813 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0000412 |
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FooDB ID | FDB022028 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | 5401 |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 8011440 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 9835719 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | 1. Han, Guang-Dian; Lin, Zi-Yun; Yan, Chong-Ping. Synthesis of musk androgen 5a-androstane-3b,17a-diol. Zhongguo Yiyao Gongye Zazhi (1994), 25(11), 490-1. | 2. Laatikainen T, Vihko R: Identification of C19O2 and C21O2 steroids in the mono- and disulphate fractions of human faeces. Eur J Biochem. 1970 Apr;13(3):534-8. | 3. Vihko R: Gas chromatographic-mass spectrometric studies on solvolyzable steroids in human peripheral plasma. Acta Endocrinol (Copenh). 1966;52:Suppl 109:1-67. | 4. Laatikainen T, Vihko R: Unconjugated C19 and C21 steroids in human faeces. Ann Clin Res. 1970 Dec;2(4):350-3. | 5. Stillman SC, Evans BA, Hughes IA: Androgen dependent stimulation of aromatase activity in genital skin fibroblasts from normals and patients with androgen insensitivity. Clin Endocrinol (Oxf). 1991 Dec;35(6):533-8. |
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