| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:37:53 UTC |
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| Update Date | 2020-05-11 20:13:08 UTC |
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| BMDB ID | BMDB0000874 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Tauroursodeoxycholic acid |
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| Description | Tauroursodeoxycholic acid 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. Based on a literature review a significant number of articles have been published on Tauroursodeoxycholic acid. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Tauroursodeoxycholate | Generator | | 2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonate | HMDB | | 2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonic acid | HMDB | | 2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl)amino)-ethanesulfonate | HMDB | | 2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl)amino)-ethanesulfonic acid | HMDB | | 3a,7b-Dihydroxy-5b-cholanoyltaurine | HMDB | | N-(3-alpha,7-beta-Dihydroxy-5-beta-cholan-24-oyl)-taurine | HMDB | | TUDCA | HMDB | | UR 906 | HMDB | | Ursodeoxycholyltaurine | HMDB | | Tauroursodeoxycholic acid, monosodium salt, (3alpha,5beta,7alpha)-isomer | MeSH, HMDB | | Tauroursodeoxycholic acid, (3alpha,5alpha,7alpha)-isomer | MeSH, HMDB | | Tauroursodeoxycholic acid, monosodium salt, (3alpha,7alpha)-isomer | MeSH, HMDB | | (4R)-4-[(1S,2S,5R,9S,10R,11S,14R,15R)-5,9-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulfoethyl)pentanimidate | Generator, HMDB | | (4R)-4-[(1S,2S,5R,9S,10R,11S,14R,15R)-5,9-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulphoethyl)pentanimidate | Generator, HMDB | | (4R)-4-[(1S,2S,5R,9S,10R,11S,14R,15R)-5,9-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulphoethyl)pentanimidic acid | Generator, HMDB |
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| Chemical Formula | C26H45NO6S |
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| Average Molecular Weight | 499.704 |
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| Monoisotopic Molecular Weight | 499.296758867 |
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| IUPAC Name | 2-[(4R)-4-[(1S,2S,5R,9S,10R,11S,14R,15R)-5,9-dihydroxy-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-[(1S,2S,5R,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid |
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| CAS Registry Number | 14605-22-2 |
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| SMILES | [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)CC2C[C@H](O)CC[C@]12C |
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| InChI Identifier | InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 |
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| InChI Key | BHTRKEVKTKCXOH-VSHSPWMTSA-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
- Dihydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- 3-hydroxysteroid
- Hydroxysteroid
- 3-alpha-hydroxysteroid
- 7-alpha-hydroxysteroid
- 7-hydroxysteroid
- Fatty amide
- N-acyl-amine
- Fatty acyl
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Alkanesulfonic acid
- Cyclic alcohol
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Carboxylic acid derivative
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organosulfur compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- 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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| Status | Detected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | |
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| Physical Properties |
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| State | Solid |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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