Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2017-03-23 03:53:14 UTC |
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Update Date | 2022-09-22 17:44:12 UTC |
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HMDB ID | HMDB0062544 |
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Secondary Accession Numbers | - HMDB0000386
- HMDB00386
- HMDB0062611
- HMDB62544
- HMDB62611
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Metabolite Identification |
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Common Name | 16alpha-Hydroxy DHEA 3-sulfate |
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Description | 16alpha-Hydroxy DHEA 3-sulfate (16α-OH-DHEAS), also known as 3beta,16alpha-Dihydroxyandrostenone sulfate, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. 16alpha-Hydroxy DHEA 3-sulfate originates mainly from the fetus and is a precursor for placental estriol biosynthesis (PMID: 24717977 ). 16alpha-Hydroxy DHEA 3-sulfate is a normal human metabolite identified in the placenta and breast milk of pregnant women. The size of the neonate's adrenal glands is in direct relation to the levels of 16alpha-Hydroxy DHEA 3-sulfate in pregnancy (PMID: 2963083 , 2974194 , 6216072 , 6220027 , 6220952 , 6445373 ). |
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Structure | [H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16+,18-,19-/m0/s1 |
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Synonyms | Value | Source |
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16a-Hydroxydehydroepiandrosterone 3-sulfate | Generator | 16a-Hydroxydehydroepiandrosterone 3-sulfuric acid | Generator | 16a-Hydroxydehydroepiandrosterone 3-sulphate | Generator | 16a-Hydroxydehydroepiandrosterone 3-sulphuric acid | Generator | 16alpha-Hydroxydehydroepiandrosterone 3-sulfuric acid | Generator | 16alpha-Hydroxydehydroepiandrosterone 3-sulphate | Generator | 16alpha-Hydroxydehydroepiandrosterone 3-sulphuric acid | Generator | 16α-Hydroxydehydroepiandrosterone 3-sulfate | Generator | 16α-hydroxydehydroepiandrosterone 3-sulfuric acid | Generator | 16α-Hydroxydehydroepiandrosterone 3-sulphate | Generator | 16α-hydroxydehydroepiandrosterone 3-sulphuric acid | Generator | (3b)-16a-Hydroxy-17-oxoandrost-5-en-3-yl sulfate | HMDB, Generator | (3b)-16a-Hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid | HMDB, Generator | (3b)-16a-Hydroxy-17-oxoandrost-5-en-3-yl sulphate | HMDB, Generator | (3b)-16a-Hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid | HMDB, Generator | (3b,16a)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfate | HMDB, Generator | (3b,16a)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid | HMDB, Generator | (3b,16a)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphate | HMDB, Generator | (3b,16a)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid | HMDB, Generator | (3beta)-16alpha-Hydroxy-17-oxoandrost-5-en-3-yl sulfate | HMDB, ChEBI | (3beta)-16alpha-Hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid | HMDB, Generator | (3beta)-16alpha-Hydroxy-17-oxoandrost-5-en-3-yl sulphate | HMDB, Generator | (3beta)-16alpha-Hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid | HMDB, Generator | (3beta,16alpha)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfate | HMDB, ChEBI | (3beta,16alpha)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid | HMDB, Generator | (3beta,16alpha)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphate | HMDB, Generator | (3beta,16alpha)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid | HMDB, Generator | (3β)-16α-Hydroxy-17-oxoandrost-5-en-3-yl sulfate | HMDB, Generator | (3β)-16α-hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid | HMDB, Generator | (3β)-16α-Hydroxy-17-oxoandrost-5-en-3-yl sulphate | HMDB, Generator | (3β)-16α-hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid | HMDB, Generator | (3β,16α)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulfate | HMDB, Generator | (3β,16α)-16-hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid | HMDB, Generator | (3β,16α)-16-Hydroxy-17-oxoandrost-5-en-3-yl sulphate | HMDB, Generator | (3β,16α)-16-hydroxy-17-oxoandrost-5-en-3-yl sulphuric acid | HMDB, Generator | 16a-Hydroxy-DHEA 3-sulfate | HMDB, Generator | 16a-Hydroxy-DHEA 3-sulfuric acid | HMDB, Generator | 16a-Hydroxy-DHEA 3-sulphate | HMDB, Generator | 16a-Hydroxy-DHEA 3-sulphuric acid | HMDB, Generator | 16alpha-Hydroxy-DHEA 3-sulfate | HMDB, ChEBI | 16alpha-Hydroxy-DHEA 3-sulfuric acid | HMDB, Generator | 16alpha-Hydroxy-DHEA 3-sulphate | HMDB, Generator | 16alpha-Hydroxy-DHEA 3-sulphuric acid | HMDB, Generator | 16α-Hydroxy-DHEA 3-sulfate | HMDB, Generator | 16α-hydroxy-DHEA 3-sulfuric acid | HMDB, Generator | 16α-Hydroxy-DHEA 3-sulphate | HMDB, Generator | 16α-hydroxy-DHEA 3-sulphuric acid | HMDB, Generator | 3b-Sulfooxy-16a-hydroxyandrost-5-en-17-one | HMDB, Generator | 3b-Sulphooxy-16a-hydroxyandrost-5-en-17-one | HMDB, Generator | 3beta-Sulfooxy-16alpha-hydroxyandrost-5-en-17-one | HMDB, ChEBI | 3beta-Sulphooxy-16alpha-hydroxyandrost-5-en-17-one | HMDB, Generator | 3β-Sulfooxy-16α-hydroxyandrost-5-en-17-one | HMDB, Generator | 3β-sulphooxy-16α-hydroxyandrost-5-en-17-one | HMDB, Generator | (3beta,16alpha)-16-Hydroxy-3-(sulfooxy)androst-5-en-17-one | HMDB | (3β,16α)-16-Hydroxy-3-(sulfooxy)androst-5-en-17-one | HMDB | 16alpha-Hydroxy DHEA 3-sulfate | HMDB | 16alpha-Hydroxy DHEA 3-sulphate | HMDB | 16alpha-Hydroxy DHEA sulfate | HMDB | 16alpha-Hydroxy DHEA sulphate | HMDB | 16alpha-Hydroxy-DHEA sulfate | HMDB | 16alpha-Hydroxy-DHEA sulphate | HMDB | 16alpha-Hydroxydehydroepiandrosterone 3-sulfate | HMDB | 16alpha-Hydroxydehydroisoandrosterone sulfate | HMDB | 16alpha-Hydroxydehydroisoandrosterone sulphate | HMDB | 16alpha-OH DHEAS | HMDB | 16alpha-OH-DHEA-3S | HMDB | 16alpha-OH-DHEA-S | HMDB | 16alpha-OH-DHEAS | HMDB | 16α-Hydroxy DHEA 3-sulfate | HMDB | 16α-Hydroxy DHEA 3-sulphate | HMDB | 16α-Hydroxy DHEA sulfate | HMDB | 16α-Hydroxy DHEA sulphate | HMDB | 16α-Hydroxy-DHEA sulfate | HMDB | 16α-Hydroxy-DHEA sulphate | HMDB | 16α-Hydroxydehydroisoandrosterone sulfate | HMDB | 16α-Hydroxydehydroisoandrosterone sulphate | HMDB | 16α-OH DHEAS | HMDB | 16α-OH-DHEA-3S | HMDB | 16α-OH-DHEA-S | HMDB | 16α-OH-DHEAS | HMDB | 3beta,16alpha-Dihydroxy-5-androsten-17-one 3-sulfate | HMDB | 3beta,16alpha-Dihydroxy-5-androsten-17-one 3-sulphate | HMDB | 3β,16α-Dihydroxy-5-androsten-17-one 3-sulfate | HMDB | 3β,16α-Dihydroxy-5-androsten-17-one 3-sulphate | HMDB | (3beta,16alpha)-3,16-Dihydroxyandrost-5-en-17-one sulfate | HMDB | (3beta,16alpha)-3,16-Dihydroxyandrost-5-en-17-one sulphate | HMDB | (3β,16α)-3,16-Dihydroxyandrost-5-en-17-one sulfate | HMDB | (3β,16α)-3,16-Dihydroxyandrost-5-en-17-one sulphate | HMDB | 3b,16a-Dihydroxyandrostenone sulfate | HMDB | 3b,16a-Dihydroxyandrostenone sulphate | HMDB | 3beta,16alpha-Dihydroxyandrost-5-en-17-one sulfate | HMDB | 3beta,16alpha-Dihydroxyandrost-5-en-17-one sulphate | HMDB | 3beta,16alpha-Dihydroxyandrostenone sulfate | HMDB | 3beta,16alpha-Dihydroxyandrostenone sulphate | HMDB | 3β,16α-Dihydroxyandrost-5-en-17-one sulfate | HMDB | 3β,16α-Dihydroxyandrost-5-en-17-one sulphate | HMDB | 3β,16α-Dihydroxyandrostenone sulfate | HMDB | 3β,16α-Dihydroxyandrostenone sulphate | HMDB |
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Chemical Formula | C19H28O6S |
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Average Molecular Weight | 384.49 |
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Monoisotopic Molecular Weight | 384.160659796 |
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IUPAC Name | [(1S,2R,5S,10R,11S,13R,15S)-13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid |
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Traditional Name | [(1S,2R,5S,10R,11S,13R,15S)-13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid |
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CAS Registry Number | 4873-65-8 |
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SMILES | [H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16+,18-,19-/m0/s1 |
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InChI Key | ALBNSVAJDFJRKQ-DNKQKWOHSA-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
- Androstane-skeleton
- Hydroxysteroid
- 17-oxosteroid
- Oxosteroid
- 16-alpha-hydroxysteroid
- 16-hydroxysteroid
- Delta-5-steroid
- Sulfate-ester
- Sulfuric acid monoester
- Alkyl sulfate
- Sulfuric acid ester
- Organic sulfuric acid or derivatives
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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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 | 0.078 g/l | ALOGPS | LogP | 1.22 | ALOGPS |
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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 SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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16alpha-Hydroxy DHEA 3-sulfate,1TMS,isomer #1 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)C2=O | 3236.3 | Semi standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,1TMS,isomer #2 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1C[C@@H](O)C2=O | 3246.4 | Semi standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,1TMS,isomer #3 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC(O)=C2O[Si](C)(C)C | 3216.3 | Semi standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TMS,isomer #1 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)C2=O | 3287.2 | Semi standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TMS,isomer #1 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)C2=O | 3303.0 | Standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TMS,isomer #1 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)C2=O | 3997.1 | Standard polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TMS,isomer #2 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC(O[Si](C)(C)C)=C2O[Si](C)(C)C | 3245.3 | Semi standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TMS,isomer #2 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC(O[Si](C)(C)C)=C2O[Si](C)(C)C | 3202.9 | Standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TMS,isomer #2 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC(O[Si](C)(C)C)=C2O[Si](C)(C)C | 4059.5 | Standard polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TMS,isomer #3 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC(O)=C2O[Si](C)(C)C | 3232.9 | Semi standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TMS,isomer #3 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC(O)=C2O[Si](C)(C)C | 3207.2 | Standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TMS,isomer #3 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC(O)=C2O[Si](C)(C)C | 3959.1 | Standard polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,3TMS,isomer #1 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC(O[Si](C)(C)C)=C2O[Si](C)(C)C | 3265.8 | Semi standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,3TMS,isomer #1 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC(O[Si](C)(C)C)=C2O[Si](C)(C)C | 3399.2 | Standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,3TMS,isomer #1 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC(O[Si](C)(C)C)=C2O[Si](C)(C)C | 3901.5 | Standard polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O | 3498.5 | Semi standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](O)C(=O)[C@@]4(C)CC[C@@H]32)C1 | 3485.3 | Semi standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=C(O)C[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C | 3472.3 | Semi standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O | 3745.4 | Semi standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O | 3908.6 | Standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O | 4151.0 | Standard polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]2C1 | 3742.1 | Semi standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]2C1 | 3774.5 | Standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]2C1 | 4211.8 | Standard polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=C(O)C[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3679.8 | Semi standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=C(O)C[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 3787.2 | Standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=C(O)C[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C | 4128.1 | Standard polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@@]43C)[C@@H]2C1 | 3907.0 | Semi standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@@]43C)[C@@H]2C1 | 4227.8 | Standard non polar | 33892256 | 16alpha-Hydroxy DHEA 3-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@@]43C)[C@@H]2C1 | 4083.0 | 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 - 16alpha-Hydroxy DHEA 3-sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0cdl-0049000000-273a75dc3d6141b9788c | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 16alpha-Hydroxy DHEA 3-sulfate GC-MS (1 TMS) - 70eV, Positive | splash10-0096-1049800000-47818e0e6c4513508f92 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 16alpha-Hydroxy DHEA 3-sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 16alpha-Hydroxy DHEA 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16alpha-Hydroxy DHEA 3-sulfate 10V, Positive-QTOF | splash10-000i-0049000000-ae4f8e4741067f9517ce | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16alpha-Hydroxy DHEA 3-sulfate 20V, Positive-QTOF | splash10-000i-0091000000-5484c08bc6ae08337006 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16alpha-Hydroxy DHEA 3-sulfate 40V, Positive-QTOF | splash10-0cdj-2690000000-0b46374982741b156bdc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16alpha-Hydroxy DHEA 3-sulfate 10V, Negative-QTOF | splash10-001i-0019000000-23a63b39a7b42e2be350 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16alpha-Hydroxy DHEA 3-sulfate 20V, Negative-QTOF | splash10-0udr-0059000000-03cbbc461804a913280a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16alpha-Hydroxy DHEA 3-sulfate 40V, Negative-QTOF | splash10-0f80-6093000000-9277a26e795d1d7493dd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16alpha-Hydroxy DHEA 3-sulfate 10V, Positive-QTOF | splash10-000i-0019000000-8ae59fa662a1ec302469 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16alpha-Hydroxy DHEA 3-sulfate 20V, Positive-QTOF | splash10-000i-0292000000-e74355bcadf5363f37a1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16alpha-Hydroxy DHEA 3-sulfate 40V, Positive-QTOF | splash10-052f-3941000000-8caacde77c9e4e47392a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16alpha-Hydroxy DHEA 3-sulfate 10V, Negative-QTOF | splash10-001i-0009000000-5c281ab6096b4ad82924 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16alpha-Hydroxy DHEA 3-sulfate 20V, Negative-QTOF | splash10-001i-1009000000-7f5e5a2d241c356bfa10 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16alpha-Hydroxy DHEA 3-sulfate 40V, Negative-QTOF | splash10-002b-5009000000-1642eed98c9ed3da713b | 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, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum |
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