CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | Clusters of slender, four-sided prisms from alcohol + ether |
| Melting Point | 125 dec °C |
| Solubility | Very soluble in water and ethanol; slightly soluble in ether and ethyl acetate |
| LogP | log Kow = 0.20 at 25 °C, pH 1; log Kow = -0.50 at 25 °C, pH 7 |
| Stability/Shelf Life | Stable to air |
| Optical Rotation | Specific optical rotation: +24 deg at 20 °C/D (concentration = 3 mg in 100 mL water) /Sodium taurocholate/ |
| Decomposition | When heated to decomp ... emits very toxic fumes of /nitrogen oxides and sulfur oxides/. |
| Ionization Efficiency | Negative |
| Dissociation Constants | pKa = 1.4 |
| Collision Cross Section | 211.2 Ų [M+Na]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Other Experimental Properties | Very hygroscopic /commercial preparation/; hydrolyzed to cholic acid and taurine by acids and alkalies |
COMPUTED DESCRIPTORS
| Molecular Weight | 515.7 g/mol |
|---|---|
| XLogP3 | 2.2 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Exact Mass | 515.29167395 g/mol |
| Monoisotopic Mass | 515.29167395 g/mol |
| Topological Polar Surface Area | 153 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 891 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 11 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Taurocholic acid is a bile acid taurine conjugate of cholic acid that usually occurs as the sodium salt of bile in mammals. It has a role as a human metabolite. It is an amino sulfonic acid and a bile acid taurine conjugate. It is functionally related to a cholic acid. It is a conjugate acid of a taurocholate.