Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2005-11-16 15:48:42 UTC |
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Update Date | 2022-09-22 18:34:15 UTC |
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HMDB ID | HMDB0000932 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Tauro-b-muricholic acid |
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Description | Tauro-b-muricholic acid is a bile acid. Bile acids are steroid acids found predominantly in the bile of mammals. The distinction between different bile acids is minute, depending only on the presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g. membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues (PMID: 11316487 , 16037564 , 12576301 , 11907135 ). |
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Structure | [H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)[C@H](CCC3C1[C@@H](O)[C@H]2O)[C@H](C)CCC(=O)NCCS(O)(=O)=O InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18?,19?,20+,22?,23+,24-,25-,26-/m1/s1 |
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Synonyms | Value | Source |
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Tauro-b-muricholate | Generator | N-(3a,6b,7b-Trihydroxy-5b-cholan-24-oyl)-taurine | HMDB | Tauro-beta-muricholate | HMDB | Tauro-beta-muricholic acid | HMDB | T-alpha-MC | HMDB | T-beta-MC | HMDB | Tauro-alpha-muricholate | HMDB | Tauro-alpha-muricholic acid | HMDB | Tauromuricholate | HMDB | Tauromuricholic acid | HMDB | Tauromuricholic acid, (3alpha,5beta,6beta,7alpha)-isomer | HMDB | (4R)-N-(2-Sulfoethyl)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanimidate | HMDB | (4R)-N-(2-Sulphoethyl)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanimidate | HMDB | (4R)-N-(2-Sulphoethyl)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanimidic acid | HMDB |
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Chemical Formula | C26H45NO7S |
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Average Molecular Weight | 515.703 |
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Monoisotopic Molecular Weight | 515.291673489 |
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IUPAC Name | 2-[(4R)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid |
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Traditional Name | 2-[(4R)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid |
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CAS Registry Number | 25696-60-0 |
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SMILES | [H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)[C@H](CCC3C1[C@@H](O)[C@H]2O)[C@H](C)CCC(=O)NCCS(O)(=O)=O |
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InChI Identifier | InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18?,19?,20+,22?,23+,24-,25-,26-/m1/s1 |
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InChI Key | XSOLDPYUICCHJX-OEYGYFRSSA-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
- Trihydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- 3-hydroxysteroid
- 6-hydroxysteroid
- Hydroxysteroid
- 3-alpha-hydroxysteroid
- 7-alpha-hydroxysteroid
- 7-hydroxysteroid
- Fatty acyl
- Fatty amide
- N-acyl-amine
- Alkanesulfonic acid
- Cyclic alcohol
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Secondary alcohol
- Secondary carboxylic acid amide
- Carboxamide group
- Polyol
- Carboxylic acid derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Alcohol
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- 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 | |
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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 | |
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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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Tauro-b-muricholic acid,1TMS,isomer #1 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O)[C@@H]3O | 4371.7 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,1TMS,isomer #2 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C | 4257.4 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,1TMS,isomer #3 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O | 4275.2 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,1TMS,isomer #4 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O | 4453.3 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,1TMS,isomer #5 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O | 4364.6 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TMS,isomer #1 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O | 4221.3 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TMS,isomer #10 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O | 4436.5 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TMS,isomer #2 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C | 4222.3 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TMS,isomer #3 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O)[C@@H]3O | 4404.0 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TMS,isomer #4 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O)[C@@H]3O | 4332.4 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TMS,isomer #5 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C | 4182.0 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TMS,isomer #6 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C | 4300.6 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TMS,isomer #7 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C | 4225.9 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TMS,isomer #8 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O | 4306.4 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TMS,isomer #9 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O | 4209.3 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TMS,isomer #1 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C | 4153.7 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TMS,isomer #10 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O | 4249.6 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TMS,isomer #2 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O | 4266.3 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TMS,isomer #3 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O | 4157.5 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TMS,isomer #4 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C | 4270.4 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TMS,isomer #5 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C | 4175.4 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TMS,isomer #6 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O)[C@@H]3O | 4356.7 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TMS,isomer #7 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C | 4213.8 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TMS,isomer #8 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C | 4094.7 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TMS,isomer #9 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C | 4263.7 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,4TMS,isomer #1 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C | 4188.0 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,4TMS,isomer #1 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C | 4662.8 | Standard non polar | 33892256 | Tauro-b-muricholic acid,4TMS,isomer #1 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C | 4779.6 | Standard polar | 33892256 | Tauro-b-muricholic acid,4TMS,isomer #2 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C | 4088.4 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,4TMS,isomer #2 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C | 4697.0 | Standard non polar | 33892256 | Tauro-b-muricholic acid,4TMS,isomer #2 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C | 4819.3 | Standard polar | 33892256 | Tauro-b-muricholic acid,4TMS,isomer #3 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O | 4220.1 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,4TMS,isomer #3 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O | 4779.8 | Standard non polar | 33892256 | Tauro-b-muricholic acid,4TMS,isomer #3 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O | 4905.2 | Standard polar | 33892256 | Tauro-b-muricholic acid,4TMS,isomer #4 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C | 4235.9 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,4TMS,isomer #4 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C | 4803.6 | Standard non polar | 33892256 | Tauro-b-muricholic acid,4TMS,isomer #4 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C | 4872.2 | Standard polar | 33892256 | Tauro-b-muricholic acid,4TMS,isomer #5 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C | 4167.5 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,4TMS,isomer #5 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C | 4754.7 | Standard non polar | 33892256 | Tauro-b-muricholic acid,4TMS,isomer #5 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C | 4771.7 | Standard polar | 33892256 | Tauro-b-muricholic acid,5TMS,isomer #1 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C | 4155.0 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,5TMS,isomer #1 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C | 4846.3 | Standard non polar | 33892256 | Tauro-b-muricholic acid,5TMS,isomer #1 | C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C | 4629.0 | Standard polar | 33892256 | Tauro-b-muricholic acid,1TBDMS,isomer #1 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O)[C@@H]3O | 4594.4 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,1TBDMS,isomer #2 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C | 4480.2 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,1TBDMS,isomer #3 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O | 4496.6 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,1TBDMS,isomer #4 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O | 4652.3 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,1TBDMS,isomer #5 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O | 4629.3 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TBDMS,isomer #1 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O | 4645.5 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TBDMS,isomer #10 | 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]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O | 4892.1 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TBDMS,isomer #2 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C | 4636.2 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TBDMS,isomer #3 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O)[C@@H]3O | 4845.9 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TBDMS,isomer #4 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O)[C@@H]3O | 4812.8 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TBDMS,isomer #5 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C | 4582.5 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TBDMS,isomer #6 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C | 4700.7 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TBDMS,isomer #7 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C | 4681.9 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TBDMS,isomer #8 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O | 4716.0 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,2TBDMS,isomer #9 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O | 4677.4 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TBDMS,isomer #1 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C | 4719.0 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TBDMS,isomer #10 | 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]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O | 4920.3 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TBDMS,isomer #2 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O | 4853.6 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TBDMS,isomer #3 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O | 4834.6 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TBDMS,isomer #4 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C | 4863.6 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TBDMS,isomer #5 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C | 4841.7 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TBDMS,isomer #6 | 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]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O)[C@@H]3O | 5054.3 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TBDMS,isomer #7 | C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C | 4779.4 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TBDMS,isomer #8 | C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C | 4757.0 | Semi standard non polar | 33892256 | Tauro-b-muricholic acid,3TBDMS,isomer #9 | 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]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C | 4919.1 | Semi standard non 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 - Tauro-b-muricholic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f84-0303910000-0d6987cba38bf59f9bdd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (2 TMS) - 70eV, Positive | splash10-0007-2022219000-94583ed84ae857c6f0fb | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_3_5) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_3_6) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_3_7) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_3_8) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tauro-b-muricholic acid GC-MS (TMS_3_9) - 70eV, Positive | Not Available | 2021-11-06 | 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 - Tauro-b-muricholic acid 10V, Positive-QTOF | splash10-00l2-0303930000-6e1cb7e6c90495bd2ff4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tauro-b-muricholic acid 20V, Positive-QTOF | splash10-0a6s-1903400000-d0a609e90218e02afa9e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tauro-b-muricholic acid 40V, Positive-QTOF | splash10-004l-7907200000-3993c825659b69ab3361 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tauro-b-muricholic acid 10V, Negative-QTOF | splash10-03di-2000490000-1e5b75b249de7184cb1e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tauro-b-muricholic acid 20V, Negative-QTOF | splash10-01x1-9603850000-23dfba30941e1faacac2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tauro-b-muricholic acid 40V, Negative-QTOF | splash10-001l-9201000000-eb4024a5217b20d3b788 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tauro-b-muricholic acid 10V, Positive-QTOF | splash10-014j-0000980000-2d0311c05f41a7210bcf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tauro-b-muricholic acid 20V, Positive-QTOF | splash10-052g-3904510000-995741e0c226cc0d2698 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tauro-b-muricholic acid 40V, Positive-QTOF | splash10-0002-9734000000-4b1d314f8082669d4f60 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tauro-b-muricholic acid 10V, Negative-QTOF | splash10-03di-0000190000-8e1c59d08b2f94bd05f9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tauro-b-muricholic acid 20V, Negative-QTOF | splash10-03di-0000490000-dd8ceda245d280089ad6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tauro-b-muricholic acid 40V, Negative-QTOF | splash10-001i-9100220000-6319aa8129feec1bcfe1 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum |
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