sodium 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonate hydrate

• ChemBase ID: 132446
• Molecular Formular: C26H46NNaO8S
• Molecular Mass: 555.70011
• Monoisotopic Mass: 555.28418272
• SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]1[C@H]2[C@@H](C[C@H]2[C@@]1(CC[C@H](C2)O)C)O)O)C.O.[Na+]
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)[O-])C)C)O)C.O.[Na+]
• InChI: InChI=1S/C26H45NO7S.Na.H2O/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);;1H2/q;+1;/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;;/m1../s1
• InChIKey: RDAJAQDLEFHVNR-NEMAEHQESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]ethane-1-sulfonate hydrate
• IUPAC Traditional name: sodium hydrate taurocholate
• Synonyms: 2-[(3α,7α,12α-Trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid; 3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid N-(2-sulfoethyl)amide; Taurocholic acid sodium salt hydrate; Sodium taurocholate hydrate; Taurocholic acid sodium salt; Sodium taurocholate hydrate; 牛胆酸钠 水合物; 牛磺胆酸 钠盐 水合物; 牛磺胆酸 钠盐; 牛胆酸钠 水合物

Database IDs

• CAS Number: 345909-26-4
• EC Number: 205-653-7
• MDL Number: MFCD00150819
• Beilstein Number: 3901620
• PubChem SID: 24900186; 24278230; 24888565; 24888592; 162226723
• PubChem CID: 23687511

CALCULATED PROPERTIES

• Acid pKa: -1.0602118
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.4568411
• LogD (pH = 7.4): -1.4568797
• Log P: -0.533411
• Molar Refractivity: 131.0728 cm^3
• Polarizability: 53.35117 Å^3
• Polar Surface Area: 146.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.2 M, clear, colorless to faintly yellow; H2O: soluble50 mg/mL, clear
• Optical Rotation: [α]20/D +22°, c = 3 in H2O; [α]20/D +23±1°, c = 3% in H2O (dry matter)
• Critical Micelle Concentration: 3-11 mM(20-25°C)
• Aggregation Number of Micelle: 4

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95% (TLC); ≥97.0% (TLC); 97%
• Grade: technical
• Description: anionic
• Impurities: ≤0.005% Phosphorus (P); ≤0.1% Insoluble matter; ≤1% taurine; ≤2% cholic acid
• Cation Traces: Al: ≤0.0005%; Ca: ≤0.005%; Cu: ≤0.0005%; Fe: ≤0.0005%; K: ≤0.01%; Mg: ≤0.005%; NH4+: ≤0.1%; Pb: ≤0.001%; Zn: ≤0.0005%
• Antion Traces: chloride (Cl-): ≤0.05%; sulfate (SO42-): ≤0.05%
• Quality Level: PREMIUM
• Mol. Weight: micellar avg mol wt 2100
• Empirical Formula (Hill Notation): C26H44NNaO7S · xH2O

DETAILS

Sigma Aldrich - 86339

Other Notes
For the solubilization of unconjugated bilirubin1

Sigma Aldrich - T4009

Application
Anionic detergent used for protein solubilization.
包装
1, 5, 25, 100 g in poly bottle
250 mg in poly bottle
Preparation Note
Synthesized from cholic acid
Biochem/physiol Actions
Non-sulfated bile salt, physiological transport substrate for the bile salt export pump/sister of Pgp (BSEP/spgp), Na(+)/taurocholate cotransporter (NTCP) and MRP3 into the hepatic carnalicular.

Sigma Aldrich - T9034

Application
Anionic detergent used for protein solubilization.
Biochem/physiol Actions
Non-sulfated bile salt, physiological transport substrate for the bile salt export pump/sister of Pgp (BSEP/spgp), Na(+)/taurocholate cotransporter (NTCP) and MRP3 into the hepatic carnalicular.

Sigma Aldrich - 861960

Application
Anionic detergent used for protein solubilization.
Biochem/physiol Actions
Non-sulfated bile salt, physiological transport substrate for the bile salt export pump/sister of Pgp (BSEP/spgp), Na(+)/taurocholate cotransporter (NTCP) and MRP3 into the hepatic carnalicular.