96448-59-8 (2-Octynoyl-CoA,Coenzyme A, S-2-octynoate)

快速询单

结构式：

2-Octynoyl-CoAMOL文件

CAS号：

96448-59-8

中文名称：

2-Octynoyl-CoA

英文名称：

Coenzyme A, S-2-octynoate

分子式：

C₂₉H₄₆N₇O₁₇P₃S

分子量：

889.698528766632

2-Octynoyl-CoA(96448-59-8)名称与标识符

名称

英文别名：

Coenzyme A,S-2-octynoate;2-octynoyl-coenzyme A;Coenzyme A, S-2-octynoate;2-Octynoyl-CoA; (Acyl-CoA); [M+H]+;;96448-59-8;DTXSID10914503;Coenzyme A, 2-octynoyl-;S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] oct-2-ynethioate;2-Octynoyl-coa;9-{5-O-[{[(3,4-Dihydroxy-4-{[3-hydroxy-3-({2-[(oct-2-ynoyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine;

标识符

InChIKey：

JPHVSRAAJZRNIM-UHFFFAOYSA-N

Inchi：

1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)

SMILES：

S(C(C#CCCCCC)=O)CCNC(CCNC(C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(N2C=NC3C(N)=NC=NC2=3)O1)O)OP(=O)(O)O)O)=O)=O