Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2017-10-11 04:07:15 UTC |
---|
Update Date | 2022-03-07 03:18:13 UTC |
---|
HMDB ID | HMDB0186954 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 4-Androsten-3beta,17beta-diol 3-sulfate |
---|
Description | 4-Androsten-3beta,17beta-diol 3-sulfate, also known as 4-androsten-3β,17β-diol 3-sulfuric acid or androstenediol-3-sulphate, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Based on a literature review very few articles have been published on 4-Androsten-3beta,17beta-diol 3-sulfate. |
---|
Structure | [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@H](CC[C@]12C)OS(O)(=O)=O InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h11,13-17,20H,3-10H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,17-,18-,19-/m0/s1 |
---|
Synonyms | Value | Source |
---|
4-Androsten-3b,17b-diol 3-sulfate | Generator | 4-Androsten-3b,17b-diol 3-sulfuric acid | Generator | 4-Androsten-3b,17b-diol 3-sulphate | Generator | 4-Androsten-3b,17b-diol 3-sulphuric acid | Generator | 4-Androsten-3beta,17beta-diol 3-sulfuric acid | Generator | 4-Androsten-3beta,17beta-diol 3-sulphate | Generator | 4-Androsten-3beta,17beta-diol 3-sulphuric acid | Generator | 4-Androsten-3β,17β-diol 3-sulfate | Generator | 4-Androsten-3β,17β-diol 3-sulfuric acid | Generator | 4-Androsten-3β,17β-diol 3-sulphate | Generator | 4-Androsten-3β,17β-diol 3-sulphuric acid | Generator | Androstenediol-3-sulfuric acid | HMDB | Androstenediol-3-sulphate | HMDB | Androstenediol-3-sulphuric acid | HMDB | 4-Androsten-3beta,17beta-diol monosulfate | HMDB | 4-Androsten-3beta,17beta-diol monosulphate | HMDB | 4-Androsten-3beta,17beta-diol sulfate | HMDB | 4-Androsten-3beta,17beta-diol sulphate | HMDB | 4-Androsten-3β,17β-diol monosulfate | HMDB | 4-Androsten-3β,17β-diol monosulphate | HMDB | 4-Androsten-3β,17β-diol sulfate | HMDB | 4-Androsten-3β,17β-diol sulphate | HMDB | 4-Androstene-3beta,17beta-diol monosulfate | HMDB | 4-Androstene-3beta,17beta-diol monosulphate | HMDB | 4-Androstene-3beta,17beta-diol sulfate | HMDB | 4-Androstene-3beta,17beta-diol sulphate | HMDB | 4-Androstene-3β,17β-diol monosulfate | HMDB | 4-Androstene-3β,17β-diol monosulphate | HMDB | 4-Androstene-3β,17β-diol sulfate | HMDB | 4-Androstene-3β,17β-diol sulphate | HMDB | Androst-4-en-3beta,17beta-ylene monosulfate | HMDB | Androst-4-en-3beta,17beta-ylene monosulphate | HMDB | Androst-4-en-3beta,17beta-ylene sulfate | HMDB | Androst-4-en-3beta,17beta-ylene sulphate | HMDB | Androst-4-en-3β,17β-ylene monosulfate | HMDB | Androst-4-en-3β,17β-ylene monosulphate | HMDB | Androst-4-en-3β,17β-ylene sulfate | HMDB | Androst-4-en-3β,17β-ylene sulphate | HMDB | Androst-4-ene-3beta,17beta-diol 3-sulfate | HMDB | Androst-4-ene-3beta,17beta-diol 3-sulphate | HMDB | Androst-4-ene-3β,17β-diol 3-sulfate | HMDB | Androst-4-ene-3β,17β-diol 3-sulphate | HMDB | Androstenediol 3-sulfate | HMDB | Androstenediol 3-sulphate | HMDB | Androstenediol monosulfate | HMDB | Androstenediol monosulphate | HMDB | Androstenediol sulfate | HMDB | Androstenediol sulphate | HMDB | Androstenediol-3-sulfate | HMDB | 4-Androsten-3beta,17beta-diol 3-sulfate | HMDB |
| Show more...
---|
Chemical Formula | C19H30O5S |
---|
Average Molecular Weight | 370.5 |
---|
Monoisotopic Molecular Weight | 370.18139524 |
---|
IUPAC Name | [(1S,2R,5S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-yl]oxidanesulfonic acid |
---|
Traditional Name | [(1S,2R,5S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-yl]oxidanesulfonic acid |
---|
CAS Registry Number | 26704-15-4 |
---|
SMILES | [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@H](CC[C@]12C)OS(O)(=O)=O |
---|
InChI Identifier | InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h11,13-17,20H,3-10H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,17-,18-,19-/m0/s1 |
---|
InChI Key | VPDALJSLCNNODJ-LOVVWNRFSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Sulfated steroids |
---|
Direct Parent | Sulfated steroids |
---|
Alternative Parents | |
---|
Substituents | - Sulfated steroid skeleton
- Androstane-skeleton
- 17-hydroxysteroid
- Hydroxysteroid
- Delta-4-steroid
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
4-Androsten-3beta,17beta-diol 3-sulfate,1TMS,isomer #1 | C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[Si](C)(C)C | 3152.6 | Semi standard non polar | 33892256 | 4-Androsten-3beta,17beta-diol 3-sulfate,1TMS,isomer #2 | C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 3126.5 | Semi standard non polar | 33892256 | 4-Androsten-3beta,17beta-diol 3-sulfate,2TMS,isomer #1 | C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O[Si](C)(C)C | 3168.0 | Semi standard non polar | 33892256 | 4-Androsten-3beta,17beta-diol 3-sulfate,2TMS,isomer #1 | C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O[Si](C)(C)C | 3195.8 | Standard non polar | 33892256 | 4-Androsten-3beta,17beta-diol 3-sulfate,2TMS,isomer #1 | C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O[Si](C)(C)C | 3790.0 | Standard polar | 33892256 | 4-Androsten-3beta,17beta-diol 3-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C | 3427.4 | Semi standard non polar | 33892256 | 4-Androsten-3beta,17beta-diol 3-sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 | 3353.7 | Semi standard non polar | 33892256 | 4-Androsten-3beta,17beta-diol 3-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3656.8 | Semi standard non polar | 33892256 | 4-Androsten-3beta,17beta-diol 3-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3785.8 | Standard non polar | 33892256 | 4-Androsten-3beta,17beta-diol 3-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3962.0 | Standard polar | 33892256 |
| Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 4-Androsten-3beta,17beta-diol 3-sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol 3-sulfate 10V, Positive-QTOF | splash10-00di-0019000000-0879d2938aec94b7f241 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol 3-sulfate 20V, Positive-QTOF | splash10-0pi0-0291000000-4847eb692e498ac6aff9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol 3-sulfate 40V, Positive-QTOF | splash10-0a4m-2930000000-610508b2faff23136971 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol 3-sulfate 10V, Negative-QTOF | splash10-014i-0009000000-0295bc1386cdfbdd92bf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol 3-sulfate 20V, Negative-QTOF | splash10-014i-1009000000-0e5aa8fab6f608086c02 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Androsten-3beta,17beta-diol 3-sulfate 40V, Negative-QTOF | splash10-0002-9006000000-0d263d909dbb8bea529d | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | Not Available |
---|
Biospecimen Locations | |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| |
Blood | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details |
|
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 129670631 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - Yousri NA, Bayoumy K, Elhaq WG, Mohney RP, Emadi SA, Hammoudeh M, Halabi H, Masri B, Badsha H, Uthman I, Plenge R, Saxena R, Suhre K, Arayssi T: Large Scale Metabolic Profiling identifies Novel Steroids linked to Rheumatoid Arthritis. Sci Rep. 2017 Aug 22;7(1):9137. doi: 10.1038/s41598-017-05439-1. [PubMed:28831053 ]
|
---|