Record Information |
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Version | 5.0 |
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Status | Predicted |
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Creation Date | 2021-08-30 19:24:10 UTC |
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Update Date | 2022-11-15 17:47:03 UTC |
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HMDB ID | HMDB0242411 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Chenodeoxycholyltaurine |
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Description | 516-35-8 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. 516-35-8 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C 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) |
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Synonyms | Value | Source |
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Chenodeoxycholyltaurine | MeSH | Taurochenodeoxycholic acid | MeSH | Acid, taurochenodeoxycholic | MeSH | Taurine chenodeoxycholate | MeSH | Chenodeoxycholate, taurine | MeSH | Taurochenodeoxycholate | MeSH | 4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-N-(2-sulfoethyl)pentanimidate | Generator | 4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-N-(2-sulphoethyl)pentanimidate | Generator | 4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-N-(2-sulphoethyl)pentanimidic acid | Generator | 4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-N-(2-sulfoethyl)pentanimidate | Generator | 4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-N-(2-sulphoethyl)pentanimidate | Generator | 4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-N-(2-sulphoethyl)pentanimidic acid | Generator |
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Chemical Formula | C26H45NO6S |
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Average Molecular Weight | 499.71 |
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Monoisotopic Molecular Weight | 499.296759347 |
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IUPAC Name | 2-(4-{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-(4-{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 | Not Available |
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SMILES | CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C |
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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) |
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InChI Key | BHTRKEVKTKCXOH-UHFFFAOYSA-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
- 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
- Carboxylic acid derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Alcohol
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- 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 | Not Available |
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Disposition | Not Available |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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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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Chenodeoxycholyltaurine,3TMS,isomer #1 | CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 4375.4 | Semi standard non polar | 33892256 | Chenodeoxycholyltaurine,3TMS,isomer #1 | CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 4414.2 | Standard non polar | 33892256 | Chenodeoxycholyltaurine,3TMS,isomer #1 | CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 4781.6 | Standard polar | 33892256 | Chenodeoxycholyltaurine,3TMS,isomer #2 | CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 4306.1 | Semi standard non polar | 33892256 | Chenodeoxycholyltaurine,3TMS,isomer #2 | CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 4483.0 | Standard non polar | 33892256 | Chenodeoxycholyltaurine,3TMS,isomer #2 | CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 4847.1 | Standard polar | 33892256 | Chenodeoxycholyltaurine,3TMS,isomer #3 | CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C | 4341.4 | Semi standard non polar | 33892256 | Chenodeoxycholyltaurine,3TMS,isomer #3 | CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C | 4533.3 | Standard non polar | 33892256 | Chenodeoxycholyltaurine,3TMS,isomer #3 | CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CCC12C | 4820.2 | Standard polar | 33892256 | Chenodeoxycholyltaurine,3TMS,isomer #4 | CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 4405.7 | Semi standard non polar | 33892256 | Chenodeoxycholyltaurine,3TMS,isomer #4 | CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 4554.3 | Standard non polar | 33892256 | Chenodeoxycholyltaurine,3TMS,isomer #4 | CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 4891.2 | Standard polar | 33892256 | Chenodeoxycholyltaurine,4TMS,isomer #1 | CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 4228.2 | Semi standard non polar | 33892256 | Chenodeoxycholyltaurine,4TMS,isomer #1 | CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 4606.8 | Standard non polar | 33892256 | Chenodeoxycholyltaurine,4TMS,isomer #1 | CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C | 4648.8 | Standard polar | 33892256 | Chenodeoxycholyltaurine,3TBDMS,isomer #1 | CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 5010.0 | Semi standard non polar | 33892256 | Chenodeoxycholyltaurine,3TBDMS,isomer #1 | CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 5206.5 | Standard non polar | 33892256 | Chenodeoxycholyltaurine,3TBDMS,isomer #1 | CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 4896.6 | Standard polar | 33892256 | Chenodeoxycholyltaurine,3TBDMS,isomer #2 | CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 4957.3 | Semi standard non polar | 33892256 | Chenodeoxycholyltaurine,3TBDMS,isomer #2 | CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 5216.5 | Standard non polar | 33892256 | Chenodeoxycholyltaurine,3TBDMS,isomer #2 | CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 4970.3 | Standard polar | 33892256 | Chenodeoxycholyltaurine,3TBDMS,isomer #3 | CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CCC12C | 4993.7 | Semi standard non polar | 33892256 | Chenodeoxycholyltaurine,3TBDMS,isomer #3 | CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CCC12C | 5327.7 | Standard non polar | 33892256 | Chenodeoxycholyltaurine,3TBDMS,isomer #3 | CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CCC12C | 4940.2 | Standard polar | 33892256 | Chenodeoxycholyltaurine,3TBDMS,isomer #4 | CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 5067.8 | Semi standard non polar | 33892256 | Chenodeoxycholyltaurine,3TBDMS,isomer #4 | CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 5341.8 | Standard non polar | 33892256 | Chenodeoxycholyltaurine,3TBDMS,isomer #4 | CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 5010.2 | Standard polar | 33892256 |
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