27718-41-8 (4-羟基苯甲酰辅酶A,Coenzyme A, S-(4-hydroxybenzoate))

CAS号:
27718-41-8
中文名称:
4-羟基苯甲酰辅酶A
英文名称:
Coenzyme A, S-(4-hydroxybenzoate)
分子式:
C28H40N7O18P3S
分子量:
887.639588356018

4-羟基苯甲酰辅酶A(27718-41-8)名称与标识符

名称

英文别名:
Coenzyme A,S-(4-hydroxybenzoate);S-[2-[3-[[(2R)-4-[[[(2R,3S,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]ethy;4-hydroxybenzoyl-CoA;4-Hydroxybenzoyl-coenzyme A;4-HYDROXYBENZOYL COENZYME A;p-hydroxybenzoyl-CoA;p-hydroxybenzoyl-coenzyme A;Coenzyme A, S-(4-hydroxybenzoate);S-(4-hydroxybenzoyl)-CoA;4-Hydroxybenoyl-CoA;3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate};Coenzyme A, 4-hydroxybenzoyl-;p-Hydroxybenzoyl CoA;Coenzyme A,S-(4-hydro; (p-Hydroxybenzoyl)-coenzyme A; (4-Hydroxybenzoyl)-coenzyme A; (4-Hydroxybenzoyl)-CoA; Benzoic acid, p-hydroxythio-, S-ester with coenzyme A (8CI);Coenzyme A, S-(p-hydroxybenzoate) (8CI);27718-41-8;Q27089482;PD008886;C02949;CHEBI:15500;DB01652;SCHEMBL455122;4-hydroxybenzoyl-CoA; (Acyl-CoA); [M+H]+;;9-{5-O-[{[(3,4-Dihydroxy-4-{[3-hydroxy-3-({2-[(4-hydroxybenzoyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine;DTXSID00950415;Benzoic acid, p-hydroxythio-, S-ester with coenzyme A (8CI);(4-Hydroxybenzoyl)-CoA;(4-Hydroxybenzoyl)-coenzyme A;(p-Hydroxybenzoyl)-coenzyme A;S-[2-[3-[[(2R)-4-[[[(2R, 3S, 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] 4-hydroxybenzenecarbothioate;S-[2-[3-[[(2R)-4-[[[(2R,3S,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] 4-hydroxybenzenecarbothioate;S-{(9R,13S,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 4-hydroxybenzenecarbothioate (non-preferred name);NS00073103;(2R)-4-(((((((2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-N-(2-((2-(4-hydroxybenzoylsulphanyl)ethyl)-C-hydroxycarbonimidoyl)ethyl)-3,3-dimethylbutanimidic acid;3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-4-((3-((2-((4-hydroxybenzoyl)sulfanyl)ethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate);(2R)-4-({[({[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(4-hydroxybenzoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidate;(2R)-4-({[({[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(4-hydroxybenzoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid;(2R)-4-(((((((2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-N-(2-((2-(4-hydroxybenzoylsulphanyl)ethyl)-C-hydroxycarbonimidoyl)ethyl)-3,3-dimethylbutanimidate;(2R)-4-(((((((2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-N-(2-((2-(4-hydroxybenzoylsulfanyl)ethyl)-C-hydroxycarbonimidoyl)ethyl)-3,3-dimethylbutanimidate;(2R)-4-({[({[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(4-hydroxybenzoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidate;

标识符

InChIKey:
LTVXPVBFJBTNIJ-TYHXJLICSA-N
Inchi:
1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
SMILES:
S(C(C1C=CC(=CC=1)O)=O)CCNC(CCNC([C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)OP(=O)(O)O)O)=O)=O

4-羟基苯甲酰辅酶A(27718-41-8)物化性质

实验特性

  • LogP : 1.94590
  • PSA : 383.86
  • 折射率 : 1.727
  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : 1.86

计算特性

  • 精确分子量 : 887.1366
  • 氢键供体数量 : 10
  • 氢键受体数量 : 23
  • 可旋转化学键数量 : 21
  • 同位素质量 : 887.136338
  • 重原子数量 : 57
  • 复杂度 : 1540
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -4.3
  • 拓扑分子极性表面积 : 409

4-羟基苯甲酰辅酶A(27718-41-8)推荐厂家 更多厂家(5)

公司名称手机号/电话联系人QQ微信询单
上海楷森生物科技有限公司 17558870519
175-58870519
赵经理 3003926540
询单
上海甄准生物科技有限公司 13816009161
021-68920155
姜经理13816009161 3001086693
询单
上海赛可锐生物科技有限公司 13003271654
021-58000709
赛可锐生物 3004122151
询单
上海源叶生物科技有限公司 15026964105
15026964105
汤思磊 2881489226
询单
南京北鱼生物科技有限公司 19852887912孙扬 2245068322
询单

4-羟基苯甲酰辅酶A(27718-41-8)合成路线

合成路线:2 步
反应条件:
参考文献:
Preferential Hydrolysis of Aberrant Intermediates by the Type II Thioesterase in Escherichia coli Nonribosomal Enterobactin Synthesis: Substrate Specificities and Mutagenic Studies on the Active-Site Residues
By Guo, Zu-Feng et al, Biochemistry, 2009, 48(8), 1712-1722
合成路线:1 步
反应条件:
参考文献:
X-ray crystallographic analyses of inhibitor and substrate complexes of wild-type and mutant 4-hydroxybenzoyl-CoA thioesterase
By Thoden, James B. et al, Journal of Biological Chemistry, 2002, 277(30), 27468-27476