Tìm theo
N-Cholylglycine
Thuốc Gốc
Small Molecule
CAS: 475-31-0
CTHH: C26H43NO6
PTK: 465.6227
The glycine conjugate of cholic acid. It acts as a detergent to solubilize fats for absorption and is itself absorbed. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C26H43NO6
Phân tử khối
465.6227
Monoisotopic mass
465.309038113
InChI
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15-,16+,17+,18+,19+,20-,21-,24+,25+,26-/m1/s1
InChI Key
InChIKey=RFDAIACWWDREDC-YUHACDEOSA-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]acetic acid
Traditional IUPAC Name
N-cholylglycine
SMILES
C[C@H](CCC(=O)NCC(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
166.5 °C
Độ hòa tan
3.3 mg/L (at 20 °C)
logP
1.65
logS
-5.15
pKa (strongest acidic)
3.77
pKa (Strongest Basic)
-0.04
PSA
127.09 Å2
Refractivity
123.59 m3·mol-1
Polarizability
52.78 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
H Bond Donor Count
5
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02691
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936456
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507924
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C01921
ChemSpider
http://www.chemspider.com/Chemical-Structure.735.html
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