72059-49-5 (3-羟基肉桂酰辅酶A,Coenzyme A, S-(3-hydroxydodecanoate))

快速询单

结构式：

3-羟基肉桂酰辅酶AMOL文件

CAS号：

72059-49-5

中文名称：

3-羟基肉桂酰辅酶A

英文名称：

Coenzyme A, S-(3-hydroxydodecanoate)

分子式：

C₃₃H₅₈N₇O₁₈P₃S

分子量：

965.84

3-羟基肉桂酰辅酶A(72059-49-5)名称与标识符

名称

英文别名：

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-[(3S)-3-hydroxydodecanoyl]sulfanylethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid;[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-[(3S)-3-hydroxydodecanoyl]sulfanylethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]o;(S)-3-Hydroxydodecanoyl-CoA;Coenzyme A, S-(3-hydroxydodecanoate);DTXSID00724158;72059-49-5;S-[2-[3-[[4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3S)-3-hydroxydodecanethioate;

标识符

InChIKey：

IJFLXRCJWPKGKJ-XIRPNGCASA-N

Inchi：

1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21?,22-,26-,27-,28+,32-/m1/s1

SMILES：

O[C@@H]1[C@@H]([C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCCCCCCC)O[C@H]1N1C=NC2=C(N=CN=C12)N)OP(O)(O)=O