General Information of the Compound
| Compound ID |
CP0216351
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| Compound Name |
TAUROCHOLATE
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| Synonyms |
2-((3-alpha,7-alpha,12-alpha-Trihydroxy-24-oxo-5-be ta-cholan-24-yl)amino)ethanesulfonic acid
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid 24-taurine
81-24-3
Acidum cholatauricum
C26H45NO7S
Cholaic acid
Cholic acid taurine conjugate
Cholyltaurine
EINECS 201-336-2
Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-
HSDB 832
N-Choloyltaurine
NSC 25505
NSC25505
TAUROCHOLIC ACID
Taurine Cholate
Taurine, N-choloyl-
Taurocholate
Taurocholic Acid
Taurocholic acid
UNII-5E090O0G3Z
[3H]taurocholic acid
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| Structure |
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| Formula |
C26H45NO7S
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| Molecular Weight |
515.713
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| Canonical SMILES |
C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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| InChI |
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
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| InChIKey |
WBWWGRHZICKQGZ-HZAMXZRMSA-N
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| CAS |
81-24-3
113341-22-3
54366-16-4
83830-80-2
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02509, G-protein coupled bile acid receptor 1
Protein ID: PT06095, Hepatic sodium/bile acid cotransporter
Protein ID: PT06164, Hepatic sodium/bile acid cotransporter
Protein ID: PT03505, Ileal sodium/bile acid cotransporter
Protein ID: PT06135, Solute carrier organic anion transporter family member 1A1
Protein ID: PT06163, Solute carrier organic anion transporter family member 1A3
Protein ID: PT06133, Solute carrier organic anion transporter family member 1A4
Protein ID: PT06139, Solute carrier organic anion transporter family member 1A5
Clinical Information about the Compound