Record Information |
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Version | 1.0 |
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Created at | 2022-05-12 17:05:55 UTC |
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Updated at | 2022-05-12 17:17:56 UTC |
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NP-MRD ID | NP0136919 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Testosterone sulfate |
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Description | Testosterone sulfate, also known as 17-O-sulfotestosterone or androgel, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. It was first documented in 1980 (PMID: 7439411). Testosterone sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (PMID: 12822484) (PMID: 21849521) (PMID: 3609707). |
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Structure | [H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C InChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17-,18-,19-/m0/s1 |
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Synonyms | Value | Source |
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Testosterone-17beta-sulfate | ChEBI | Testosterone-17b-sulfate | Generator | Testosterone-17b-sulfuric acid | Generator | Testosterone-17b-sulphate | Generator | Testosterone-17b-sulphuric acid | Generator | Testosterone-17beta-sulfuric acid | Generator | Testosterone-17beta-sulphate | Generator | Testosterone-17beta-sulphuric acid | Generator | Testosterone-17β-sulfate | Generator | Testosterone-17β-sulfuric acid | Generator | Testosterone-17β-sulphate | Generator | Testosterone-17β-sulphuric acid | Generator | Testosterone sulfuric acid | Generator | Testosterone sulphate | Generator | Testosterone sulphuric acid | Generator | 17-O-Sulfotestosterone | HMDB | 17beta-(Sulfooxy)androst-4-en-3-one | HMDB | Testosterone 17-sulfate | HMDB | Testosterone 17-sulphate | HMDB | Testosterone 17b-sulfate | HMDB | Testosterone 17b-sulphate | HMDB | Testosterone hydrogen sulfate | HMDB | Testosterone hydrogen sulphate | HMDB | Testosterone monosulfate | HMDB | Testosterone monosulphate | HMDB | Testosterone-17-sulfate | HMDB | Testosterone-17-sulphate | HMDB | AndroGel | HMDB | AstraZeneca brand OF testosterone | HMDB | GlaxoSmithKline brand OF testosterone | HMDB | Hauck brand OF testosterone | HMDB | Schering brand OF testosterone | HMDB | Testolin | HMDB | Testosterone-17-sulfate, (17alpha)-isomer | HMDB | Testosterone-17-sulfate, ammonium salt | HMDB | Testosterone-17-sulfate, sodium salt | HMDB | 17 beta Hydroxy 4 androsten 3 one | HMDB | 17 beta Hydroxy 8 alpha 4 androsten 3 one | HMDB | Histerone | HMDB | Sustanon | HMDB | 17-beta-Hydroxy-4-androsten-3-one | HMDB | Faulding brand OF testosterone | HMDB | Ferring brand OF testosterone | HMDB | 8 Isotestosterone | HMDB | 8-Isotestosterone | HMDB | Paladin brand OF testosterone | HMDB | Pasadena brand OF testosterone | HMDB | Solvay brand OF testosterone | HMDB | Sterotate | HMDB | Testosterone | HMDB | Unimed brand OF testosterone | HMDB | Dr. kade brand OF testosterone | HMDB | Testim | HMDB | Testopel | HMDB | Andropatch | HMDB | CEPA brand OF testosterone | HMDB | Ortho brand OF testosterone | HMDB | 17-beta-Hydroxy-8 alpha-4-androsten-3-one | HMDB | Auxilium pharmaceuticals inc. brand OF testosterone | HMDB | Bartor brand OF testosterone | HMDB | Ulmer brand OF testosterone | HMDB | Watson brand OF testosterone | HMDB | Androderm | HMDB | Androtop | HMDB | SmithKline beecham brand OF testosterone | HMDB | Testoderm | HMDB |
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Chemical Formula | C19H28O5S |
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Average Mass | 368.4880 Da |
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Monoisotopic Mass | 368.16574 Da |
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IUPAC Name | [(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]oxidanesulfonic acid |
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Traditional Name | testosterone sulfate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12CC[C@H](OS(O)(=O)=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/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17-,18-,19-/m0/s1 |
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InChI Key | WAQBISPOEAOCOG-DYKIIFRCSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. |
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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 | Sulfated steroids |
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Direct Parent | Sulfated steroids |
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Alternative Parents | |
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Substituents | - Sulfated steroid skeleton
- Androgen-skeleton
- Androstane-skeleton
- 3-oxo-delta-4-steroid
- 3-oxosteroid
- Oxosteroid
- Delta-4-steroid
- Cyclohexenone
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Ketone
- Cyclic ketone
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Not Available |
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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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