Tìm theo
Cholic Acid
Thuốc Gốc
Small Molecule
CAS: 81-25-4
ATC: A05AA03
CTHH: C24H40O5
PTK: 408.5714
A major primary bile acid produced in the liver and usually conjugated with glycine or taurine. It facilitates fat absorption and cholesterol excretion. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H40O5
Phân tử khối
408.5714
Monoisotopic mass
408.28757439
InChI
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChI Key
InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N
IUPAC Name
(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^{11,15}]heptadecan-14-yl]pentanoic acid
Traditional IUPAC Name
cholic acid
SMILES
[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C
Độ tan chảy
198 °C
Độ hòa tan
175 mg/L (at 20 °C)
logP
2.02
logS
-3.37
pKa (strongest acidic)
4.48
pKa (Strongest Basic)
-0.16
PSA
97.99 Å2
Refractivity
110.79 m3·mol-1
Polarizability
46.93 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
pKa
4.98 (at 20 °C)
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02659
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=221493
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507063
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C00695
ChemSpider
http://www.chemspider.com/Chemical-Structure.192176.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=21680
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