Tìm theo
Coenzyme A
Các tên gọi khác (5 ) :
  • 3'-phosphoadenosine-(5')diphospho(4')pantatheine
  • CoA
  • CoA-SH
  • CoASH
  • HSCoA
Thuốc Gốc
Small Molecule
CAS: 85-61-0
CTHH: C21H36N7O16P3S
PTK: 767.534
Coenzyme A (CoA, CoASH, or HSCoA) is a coenzyme, notable for its role in the synthesis and oxidation of fatty acids, and the oxidation of pyruvate in the citric acid cycle. All genomes sequenced to date encode enzymes that use coenzyme A as a substrate, and around 4% of cellular enzymes use it (or a thioester, such as acetyl-CoA) as a substrate. In humans, CoA biosynthesis requires cysteamine, pantothenate, and adenosine triphosphate. [Wikipedia]. It is used as a supplement for the hypothetical treatment of acne.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H36N7O16P3S
Phân tử khối
767.534
Monoisotopic mass
767.115208365
InChI
InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14+,15-,16-,20+/m0/s1
InChI Key
InChIKey=RGJOEKWQDUBAIZ-VPHNIEJBSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
SMILES
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCS
Độ hòa tan
4.64e+00 g/l
logP
-6.8
logS
-2.2
pKa (strongest acidic)
0.83
pKa (Strongest Basic)
4.95
PSA
346.56 Å2
Refractivity
162.74 m3·mol-1
Polarizability
67.1 Å3
Rotatable Bond Count
18
H Bond Acceptor Count
16
H Bond Donor Count
10
Physiological Charge
-4
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01992
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936280
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507023
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C00010
ChemSpider
http://www.chemspider.com/Chemical-Structure.311.html
Wikipedia
http://en.wikipedia.org/wiki/Coenzyme_A
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