Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2019-10-25 20:29:00 UTC |
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Update Date | 2022-03-07 03:18:19 UTC |
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HMDB ID | HMDB0240581 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 5alpha-Pregnan-3beta,20beta-diol disulfate |
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Description | 5alpha-Pregnan-3beta,20beta-diol disulfate, also known as 5α-pregnan-3β,20β-diol disulfate or 5a-pregnan-3b,20b-diol disulfuric acid, 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 5alpha-Pregnan-3beta,20beta-diol disulfate. |
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Structure | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@@H](C)OS(O)(=O)=O InChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/t13-,14+,15+,16+,17-,18+,19+,20+,21-/m1/s1 |
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Synonyms | Value | Source |
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5a-Pregnan-3b,20b-diol disulfate | Generator | 5a-Pregnan-3b,20b-diol disulfuric acid | Generator | 5a-Pregnan-3b,20b-diol disulphate | Generator | 5a-Pregnan-3b,20b-diol disulphuric acid | Generator | 5alpha-Pregnan-3beta,20beta-diol disulfuric acid | Generator | 5alpha-Pregnan-3beta,20beta-diol disulphate | Generator | 5alpha-Pregnan-3beta,20beta-diol disulphuric acid | Generator | 5Α-pregnan-3β,20β-diol disulfate | Generator | 5Α-pregnan-3β,20β-diol disulfuric acid | Generator | 5Α-pregnan-3β,20β-diol disulphate | Generator | 5Α-pregnan-3β,20β-diol disulphuric acid | Generator | 5alpha-Pregnan-3beta,20beta-ylene sulfate | HMDB | 5alpha-Pregnan-3beta,20beta-ylene sulphate | HMDB | 5alpha-Pregnane-3beta,20beta-diol disulfate | HMDB | 5alpha-Pregnane-3beta,20beta-diol disulphate | HMDB | 5Α-pregnan-3β,20β-ylene sulfate | HMDB | 5Α-pregnan-3β,20β-ylene sulphate | HMDB | 5Α-pregnane-3β,20β-diol disulfate | HMDB | 5Α-pregnane-3β,20β-diol disulphate | HMDB | 5alpha-Pregnan-3beta,20beta-diol disulfate | HMDB |
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Chemical Formula | C21H36O8S2 |
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Average Molecular Weight | 480.63 |
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Monoisotopic Molecular Weight | 480.185160467 |
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IUPAC Name | [(1S,2S,5S,7S,10R,11S,14S,15S)-2,15-dimethyl-14-[(1R)-1-(sulfooxy)ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid |
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Traditional Name | [(1S,2S,5S,7S,10R,11S,14S,15S)-2,15-dimethyl-14-[(1R)-1-(sulfooxy)ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid |
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CAS Registry Number | 106300-16-7 |
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SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@@H](C)OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/t13-,14+,15+,16+,17-,18+,19+,20+,21-/m1/s1 |
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InChI Key | LSQGWMYMIHQKSA-XFHAOOBSSA-N |
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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
- Pregnane-skeleton
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M-2H]- | 264.014 | 30932474 | DeepCCS | [M+Na]+ | 238.032 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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5alpha-Pregnan-3beta,20beta-diol disulfate,1TMS,isomer #1 | C[C@@H](OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3661.0 | Semi standard non polar | 33892256 | 5alpha-Pregnan-3beta,20beta-diol disulfate,1TMS,isomer #1 | C[C@@H](OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3849.1 | Standard non polar | 33892256 | 5alpha-Pregnan-3beta,20beta-diol disulfate,1TMS,isomer #1 | C[C@@H](OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 4927.2 | Standard polar | 33892256 | 5alpha-Pregnan-3beta,20beta-diol disulfate,1TMS,isomer #2 | C[C@@H](OS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C | 3695.6 | Semi standard non polar | 33892256 | 5alpha-Pregnan-3beta,20beta-diol disulfate,1TMS,isomer #2 | C[C@@H](OS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C | 3772.5 | Standard non polar | 33892256 | 5alpha-Pregnan-3beta,20beta-diol disulfate,1TMS,isomer #2 | C[C@@H](OS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C | 4941.9 | Standard polar | 33892256 | 5alpha-Pregnan-3beta,20beta-diol disulfate,2TMS,isomer #1 | C[C@@H](OS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3703.7 | Semi standard non polar | 33892256 | 5alpha-Pregnan-3beta,20beta-diol disulfate,2TMS,isomer #1 | C[C@@H](OS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3969.8 | Standard non polar | 33892256 | 5alpha-Pregnan-3beta,20beta-diol disulfate,2TMS,isomer #1 | C[C@@H](OS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 4805.2 | Standard polar | 33892256 | 5alpha-Pregnan-3beta,20beta-diol disulfate,1TBDMS,isomer #1 | C[C@@H](OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3866.0 | Semi standard non polar | 33892256 | 5alpha-Pregnan-3beta,20beta-diol disulfate,1TBDMS,isomer #1 | C[C@@H](OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 4153.5 | Standard non polar | 33892256 | 5alpha-Pregnan-3beta,20beta-diol disulfate,1TBDMS,isomer #1 | C[C@@H](OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 5025.8 | Standard polar | 33892256 | 5alpha-Pregnan-3beta,20beta-diol disulfate,1TBDMS,isomer #2 | C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C | 3900.0 | Semi standard non polar | 33892256 | 5alpha-Pregnan-3beta,20beta-diol disulfate,1TBDMS,isomer #2 | C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C | 4100.0 | Standard non polar | 33892256 | 5alpha-Pregnan-3beta,20beta-diol disulfate,1TBDMS,isomer #2 | C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C | 5038.4 | Standard polar | 33892256 | 5alpha-Pregnan-3beta,20beta-diol disulfate,2TBDMS,isomer #1 | C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 4118.3 | Semi standard non polar | 33892256 | 5alpha-Pregnan-3beta,20beta-diol disulfate,2TBDMS,isomer #1 | C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 4605.5 | Standard non polar | 33892256 | 5alpha-Pregnan-3beta,20beta-diol disulfate,2TBDMS,isomer #1 | C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 4901.2 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 5alpha-Pregnan-3beta,20beta-diol disulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5alpha-Pregnan-3beta,20beta-diol disulfate 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Pregnan-3beta,20beta-diol disulfate 10V, Negative-QTOF | splash10-004i-0000900000-1c0fbb6a069f510420ec | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Pregnan-3beta,20beta-diol disulfate 20V, Negative-QTOF | splash10-004i-3000900000-9c95bc2366d6b03ad6df | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Pregnan-3beta,20beta-diol disulfate 40V, Negative-QTOF | splash10-0002-9000100000-678a2530ff16e763f77d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Pregnan-3beta,20beta-diol disulfate 10V, Positive-QTOF | splash10-001i-0019300000-5a0685e4600eeef21bde | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Pregnan-3beta,20beta-diol disulfate 20V, Positive-QTOF | splash10-0019-0093000000-2d858cd8b20e2f26fad8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Pregnan-3beta,20beta-diol disulfate 40V, Positive-QTOF | splash10-053r-2391000000-a3409a8677245d01dc39 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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 |
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