Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 07:20:08 UTC |
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Update Date | 2016-11-09 01:21:27 UTC |
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Accession Number | CHEM036237 |
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Identification |
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Common Name | 16alpha-Hydroxyandrost-4-ene-3,17-dione |
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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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4-Androsten-16alpha-ol-3,17-dione | ChEBI | 4-Androsten-16a-ol-3,17-dione | Generator | 4-Androsten-16α-ol-3,17-dione | Generator | 16alpha-Hydroxyandrost-4-ene-3,17-dione | HMDB | 16alpha-Hydroxyandrostenedione | HMDB | 16-Hydroxyandrost-4-en-3,17-dione | HMDB | 16 alpha-Hydroxyandrost-4-en-3,17-dione | HMDB | 16-Hydroxyandrost-4-en-3,17-dione, (16alpha)-isomer | HMDB | 16-Hydroxyandrost-4-en-3,17-dione, (16beta)-isomer | HMDB | 16alpha-OHAD | HMDB | 16a-Hydroxyandrost-4-ene-3,17-dione | Generator | 16Α-hydroxyandrost-4-ene-3,17-dione | Generator |
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Chemical Formula | C19H26O3 |
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Average Molecular Mass | 302.408 g/mol |
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Monoisotopic Mass | 302.188 g/mol |
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CAS Registry Number | 63-02-5 |
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IUPAC Name | (1S,2R,10R,11S,13R,15S)-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-dione |
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Traditional Name | 4-androsten-16α-ol-3,17-dione |
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SMILES | [H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |
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InChI Identifier | InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1 |
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InChI Key | SSBCZTXGVMMZOT-NBBHSKLNSA-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
- 3-oxo-delta-4-steroid
- 3-oxosteroid
- 16-hydroxysteroid
- 16-alpha-hydroxysteroid
- Oxosteroid
- 17-oxosteroid
- Hydroxysteroid
- Delta-4-steroid
- Cyclohexenone
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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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 | splash10-006x-0190000000-333d436ce8b783dec900 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-0ldj-1029000000-d779bb8112f47f4675a3 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0169000000-552881f7e148e949c2d5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fi9-0191000000-5bba772cd2498247059b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ldl-3390000000-dcf95e7ad7d31a7b2345 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-0e8dc36bc54906d11cd2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0029000000-e08d062d1b3fb4e55267 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05bo-1090000000-86e6dcdcc4e4babac09e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0049000000-79630e98940a556508ff | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-114s-0972000000-fef31191241a5fee6d7a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06r7-1910000000-e9b6c3405a956f782301 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-4360bacaf95498925fe5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0039000000-479f11c50b787985f7d5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-0091000000-9edb0c3dd24f9aa0965b | 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 | HMDB0006774 |
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FooDB ID | FDB024076 |
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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 | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 389474 |
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ChEBI ID | 27582 |
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PubChem Compound ID | 440574 |
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Kegg Compound ID | C05140 |
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YMDB ID | Not Available |
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ECMDB ID | M2MDB005825 |
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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 | Not Available |
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