Tìm theo
Deoxycholic Acid
Thuốc Gốc
Small Molecule
CAS: 83-44-3
CTHH: C24H40O4
PTK: 392.572
A bile acid formed by bacterial action from cholate. It is usually conjugated with glycine or taurine. Deoxycholic acid acts as a detergent to solubilize fats for intestinal absorption, is reabsorbed itself, and is used as a choleretic and detergent. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H40O4
Phân tử khối
392.572
Monoisotopic mass
392.292659768
InChI
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18+,19+,20+,21-,23+,24-/m1/s1
InChI Key
InChIKey=KXGVEGMKQFWNSR-SYSXUHNUSA-N
IUPAC Name
(4R)-4-[(1S,2S,5S,7S,10R,11S,14S,15R,16R)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
Traditional IUPAC Name
deoxycholic acid
SMILES
C[C@H](CCC(O)=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
Độ tan chảy
177 °C
Độ hòa tan
43.6 mg/L (at 20 °C)
logP
3.50
logS
-3.95
pKa (strongest acidic)
4.65
pKa (Strongest Basic)
-0.35
PSA
77.76 Å2
Refractivity
109.2 m3·mol-1
Polarizability
46.55 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03619
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=7000965
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506360
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C04483
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