| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:00:53 UTC |
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| Update Date | 2020-04-22 15:11:10 UTC |
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| BMDB ID | BMDB0002580 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Taurolithocholic acid 3-sulfate |
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| Description | Taurolithocholic acid 3-sulfate, also known as 3alpha-sulfatolithocholyltaurine or SLCT-3-sulfate, 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 Taurolithocholic acid 3-sulfate. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (3alpha-Sulfato-5beta-cholan-24-oyl)-2'-aminoethanesulfonate | ChEBI | | 3alpha-Sulfatolithocholyltaurine | ChEBI | | SLCT-3-Sulfate | ChEBI | | Taurolithocholate 3-sulfate | ChEBI | | Taurolithocholate sulfate | ChEBI | | TLC-S | ChEBI | | (3a-Sulfato-5b-cholan-24-oyl)-2'-aminoethanesulfonate | Generator | | (3a-Sulfato-5b-cholan-24-oyl)-2'-aminoethanesulfonic acid | Generator | | (3a-Sulphato-5b-cholan-24-oyl)-2'-aminoethanesulphonate | Generator | | (3a-Sulphato-5b-cholan-24-oyl)-2'-aminoethanesulphonic acid | Generator | | (3alpha-Sulfato-5beta-cholan-24-oyl)-2'-aminoethanesulfonic acid | Generator | | (3alpha-Sulphato-5beta-cholan-24-oyl)-2'-aminoethanesulphonate | Generator | | (3alpha-Sulphato-5beta-cholan-24-oyl)-2'-aminoethanesulphonic acid | Generator | | (3Α-sulfato-5β-cholan-24-oyl)-2'-aminoethanesulfonate | Generator | | (3Α-sulfato-5β-cholan-24-oyl)-2'-aminoethanesulfonic acid | Generator | | (3Α-sulphato-5β-cholan-24-oyl)-2'-aminoethanesulphonate | Generator | | (3Α-sulphato-5β-cholan-24-oyl)-2'-aminoethanesulphonic acid | Generator | | 3a-Sulfatolithocholyltaurine | Generator | | 3a-Sulphatolithocholyltaurine | Generator | | 3alpha-Sulphatolithocholyltaurine | Generator | | 3Α-sulfatolithocholyltaurine | Generator | | 3Α-sulphatolithocholyltaurine | Generator | | SLCT-3-Sulfuric acid | Generator | | SLCT-3-Sulphate | Generator | | SLCT-3-Sulphuric acid | Generator | | Taurolithocholate 3-sulphate | Generator | | Taurolithocholic acid 3-sulfuric acid | Generator | | Taurolithocholic acid 3-sulphuric acid | Generator | | Taurolithocholate sulphate | Generator | | Taurolithocholic acid sulfuric acid | Generator | | Taurolithocholic acid sulphuric acid | Generator | | Taurolithocholic acid 3-sulphate | HMDB | | Taurolithocholic acid sulfate | HMDB | | Taurolithocholic acid sulphate | HMDB | | Taurolithocholic acid 3-sulfate | ChEBI |
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| Chemical Formula | C26H45NO8S2 |
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| Average Molecular Weight | 563.767 |
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| Monoisotopic Molecular Weight | 563.258658801 |
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| IUPAC Name | 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[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)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid |
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| CAS Registry Number | 15324-65-9 |
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| SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O |
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| InChI Identifier | InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 |
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| InChI Key | HSNPMXROZIQAQD-GBURMNQMSA-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
- Sulfated steroid skeleton
- Fatty amide
- N-acyl-amine
- Sulfuric acid monoester
- Sulfate-ester
- Fatty acyl
- Sulfuric acid ester
- Alkyl sulfate
- Organic sulfuric acid or derivatives
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Alkanesulfonic acid
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Carbonyl group
- Organopnictogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- 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 | 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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