| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:38:46 UTC |
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| Update Date | 2020-05-11 20:21:51 UTC |
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| BMDB ID | BMDB0000932 |
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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, also known as T-alpha-MC or T-beta-MC, 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 small amount of articles have been published on Tauro-b-muricholic acid. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Tauro-b-muricholate | Generator | | T-alpha-MC | MeSH | | Tauromuricholic acid, (3alpha,5beta,6beta,7alpha)-isomer | MeSH | | T-beta-MC | MeSH | | Tauro-alpha-muricholate | MeSH | | Tauro-alpha-muricholic acid | MeSH | | Tauro-beta-muricholate | MeSH | | Tauro-beta-muricholic acid | MeSH | | Tauromuricholate | MeSH | | Tauromuricholic acid | MeSH | | N-(3a,6b,7b-Trihydroxy-5b-cholan-24-oyl)-taurine | 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 | Generator, 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 | Generator, 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 | Generator, 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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| Status | Expected 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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