| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:38:14 UTC |
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| Update Date | 2020-05-11 20:09:24 UTC |
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| BMDB ID | BMDB0000896 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Taurodeoxycholic acid |
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| Description | Taurodeoxycholic acid, also known as taurodeoxycholate or acid, taurodeoxycholic, 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 Taurodeoxycholic acid. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Taurodeoxycholate | ChEBI | | Acid, taurodeoxycholic | HMDB | | Deoxycholate, taurine | HMDB | | Sodium taurodeoxycholate | HMDB | | Taurine deoxycholate | HMDB | | Deoxycholyltaurine | HMDB | | Taurodeoxycholate, sodium | HMDB | | Deoxytaurocholate | HMDB | | Deoxytaurocholic acid | HMDB | | N-(3a,12a-Dihydroxy-5b-cholan-24-oyl)-taurine | HMDB | | Sodium taurodeoxylate | HMDB | | Taurodeoxycholic acid sodium salt | HMDB | | Taurodeoxycholic acid sodium salt hydrate | HMDB | | Taurodesoxycholate | HMDB | | Taurodesoxycholic acid | HMDB | | Tudcabil | 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,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid |
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| Traditional Name | 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid |
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| CAS Registry Number | 516-50-7 |
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| SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O |
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| InChI Identifier | InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 |
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| InChI Key | AWDRATDZQPNJFN-VAYUFCLWSA-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
- 12-hydroxysteroid
- 3-alpha-hydroxysteroid
- Hydroxysteroid
- Fatty amide
- Fatty acyl
- N-acyl-amine
- Cyclic alcohol
- Alkanesulfonic acid
- Sulfonyl
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Secondary alcohol
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organosulfur compound
- Carbonyl group
- 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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| 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 | 204 - 208 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 41 mg/mL | 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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