Tìm theo
Taurocholic Acid
Thuốc Gốc
Small Molecule
CAS: 81-24-3
CTHH: C26H45NO7S
PTK: 515.703
The product of conjugation of cholic acid with taurine. Its sodium salt is the chief ingredient of the bile of carnivorous animals. It acts as a detergent to solubilize fats for absorption and is itself absorbed. It is used as a cholagogue and cholerectic. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C26H45NO7S
Phân tử khối
515.703
Monoisotopic mass
515.291673489
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
InChI Key
InChIKey=WBWWGRHZICKQGZ-GIHLXUJPSA-N
IUPAC Name
2-[(4R)-4-[(1S,2S,5S,7R,9R,10R,11S,14S,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
Traditional IUPAC Name
taurocholic acid
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
Độ tan chảy
125 dec °C
Độ hòa tan
7.71e-02 g/l
logP
-0.53
logS
-3.8
pKa (strongest acidic)
-1.1
pKa (Strongest Basic)
0.28
PSA
144.16 Å2
Refractivity
132.19 m3·mol-1
Polarizability
57.39 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04348
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936954
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508273
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C05122
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