Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2006-05-22 14:17:53 UTC |
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Update Date | 2022-03-07 02:49:15 UTC |
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HMDB ID | HMDB0002429 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid |
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Description | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid is a natural human metabolite of Taurolithocholic acid generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. |
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Structure | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O InChI=1S/C32H53NO11S/c1-17(4-9-24(34)33-14-15-45(40,41)42)21-7-8-22-20-6-5-18-16-19(10-12-31(18,2)23(20)11-13-32(21,22)3)43-30-27(37)25(35)26(36)28(44-30)29(38)39/h17-23,25-28,30,35-37H,4-16H2,1-3H3,(H,33,34)(H,38,39)(H,40,41,42)/t17-,18-,19?,20+,21-,22+,23+,25+,26+,27-,28+,30-,31+,32-/m1/s1 |
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Synonyms | Value | Source |
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(3a,5b)-24-oxo-24-[(2-Sulfoethyl)amino]cholan-3-yl-b-D-glucopyranosiduronate | Generator | (3a,5b)-24-oxo-24-[(2-Sulphoethyl)amino]cholan-3-yl-b-D-glucopyranosiduronate | Generator | (3a,5b)-24-oxo-24-[(2-Sulphoethyl)amino]cholan-3-yl-b-D-glucopyranosiduronic acid | Generator | (3a,5b)-24-oxo-24-[(2-Sulfoethyl)amino]cholan-3-yl-beta-delta-glucopyranosiduronate | HMDB | Taurolithocholic acid 3-glucuronide | HMDB |
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Chemical Formula | C32H53NO11S |
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Average Molecular Weight | 659.828 |
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Monoisotopic Molecular Weight | 659.333932233 |
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IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6R)-6-{[(1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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CAS Registry Number | 99794-82-8 |
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SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O |
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InChI Identifier | InChI=1S/C32H53NO11S/c1-17(4-9-24(34)33-14-15-45(40,41)42)21-7-8-22-20-6-5-18-16-19(10-12-31(18,2)23(20)11-13-32(21,22)3)43-30-27(37)25(35)26(36)28(44-30)29(38)39/h17-23,25-28,30,35-37H,4-16H2,1-3H3,(H,33,34)(H,38,39)(H,40,41,42)/t17-,18-,19?,20+,21-,22+,23+,25+,26+,27-,28+,30-,31+,32-/m1/s1 |
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InChI Key | YRKZDONPVFEWNN-CNEWWJQRSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety. |
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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 | Bile acids, alcohols and derivatives |
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Direct Parent | Taurinated bile acids and derivatives |
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Alternative Parents | |
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Substituents | - Taurinated bile acid
- Steroid-glucuronide-skeleton
- Steroidal glycoside
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Beta-hydroxy acid
- Fatty acyl
- Hydroxy acid
- Pyran
- Oxane
- Fatty amide
- N-acyl-amine
- Monosaccharide
- Alkanesulfonic acid
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Secondary alcohol
- Secondary carboxylic acid amide
- Carboxamide group
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Acetal
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organosulfur compound
- Organic nitrogen compound
- Organonitrogen compound
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | |
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Role | |
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Physical Properties |
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State | Solid |
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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 | | Show more...
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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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(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #1 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5212.0 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #2 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5222.8 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #3 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5211.3 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #4 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5169.7 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #5 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5343.8 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #6 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5190.8 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #1 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5111.3 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #10 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5098.4 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #11 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5237.5 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #12 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5053.6 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #13 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5200.3 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #14 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5045.4 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #15 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5240.8 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #2 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5149.1 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #3 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5148.5 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #4 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5234.9 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #5 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5062.5 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #6 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5121.9 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #7 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5143.2 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #8 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5255.5 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #9 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5081.2 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #1 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5037.3 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #10 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5135.6 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #11 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5042.2 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #12 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5144.2 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #13 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 4951.7 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #14 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5156.8 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #15 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 4962.3 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #16 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5156.9 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #17 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5120.9 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #18 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 4941.8 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #19 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5134.2 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #2 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5043.0 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #20 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5127.5 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #3 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5123.2 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #4 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 4954.6 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #5 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5068.0 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #6 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5161.0 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #7 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 4969.9 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #8 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5149.9 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #9 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 4956.2 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #1 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5412.9 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #2 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5420.9 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #3 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5413.3 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #4 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5423.2 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #5 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5532.0 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #6 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5482.3 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #1 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5537.5 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #10 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5527.9 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #11 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5646.8 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #12 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5560.7 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #13 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5650.9 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #14 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5572.8 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #15 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5712.0 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #2 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5520.6 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #3 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5517.3 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #4 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5638.3 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #5 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5557.6 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #6 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5535.4 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #7 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 5516.3 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #8 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5651.4 | Semi standard non polar | 33892256 | (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #9 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C | 5560.3 | Semi standard non polar | 33892256 |
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Spectra |
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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 - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0016-7200759000-8ae4eedc2cd5b2b6f0f5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-10-17 | 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 - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 10V, Positive-QTOF | splash10-02c6-0400916000-f982046ac3f3f80084f5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 20V, Positive-QTOF | splash10-05rr-0902700000-36595d1af24418e1c1da | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 40V, Positive-QTOF | splash10-0kdi-4809700000-017e38b18f15f84f97d3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 10V, Negative-QTOF | splash10-06si-4200619000-7c03cc7ab81289ecf35c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 20V, Negative-QTOF | splash10-001i-5601913000-0a59b8c64361a2d42b95 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 40V, Negative-QTOF | splash10-0089-8904700000-dab2de6272d12e1df00a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 10V, Negative-QTOF | splash10-0a4i-0000009000-08821a85d5fa0122a8f8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 20V, Negative-QTOF | splash10-0a4i-5500219000-2122c33229138c79ed29 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 40V, Negative-QTOF | splash10-0a4i-9300242000-e036fbe265f9a62445cf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 10V, Positive-QTOF | splash10-03di-0000209000-d580abd8209dffaff279 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 20V, Positive-QTOF | splash10-0904-1439703000-294a9446398acf753c52 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 40V, Positive-QTOF | splash10-06rw-5849410000-cf45b26ec2d1d38d85bb | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB023001 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 4446900 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 53477751 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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