362-66-3 (硬脂酰基辅酶A,游离酸,Coenzyme A, S-octadecanoate)

CAS号:
362-66-3
中文名称:
硬脂酰基辅酶A,游离酸
英文名称:
Coenzyme A, S-octadecanoate
分子式:
C39H70N7O17P3S
分子量:
1033.99609231949

硬脂酰基辅酶A,游离酸(362-66-3)名称与标识符

名称

中文别名:
硬脂酰辅酶A;硬脂酰基辅酶A,游离酸;
英文别名:
Coenzyme A,S-octadecanoate;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;Stearoyl Coenzyme A, Free acid;STEAROYL-COENZYME A;S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-di;S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} octadecanethioate (non-preferred name);S-Stearoylcoenzyme A; Stearyl-CoA; Stearyl coenzyme A; Stearoyl-CoA; Stearoyl coenzyme A ester; Stearoyl coenzyme A; Octadecanoyl-coenzyme A; Octadecanoyl-CoA;Coenzyme A, S-stearate (6CI,7CI,8CI);Coenzyme A, S-octadecanoate;S-stearoyl-CoA;S-octadecanoate 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] octadecanethioate;J-012520;A823764;Stearoyl coenzyme A;362-66-3;Stearoyl coenzyme A ester;SCHEMBL1129961;C39H70N7O17P3S;S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] octadecanethioate;C00412;C39-H70-N7-O17-P3-S;S-octadecanoate CoA;9H-purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(1-oxooctadecyl)thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-beta-D-r;stearoyl-CoA;OBC49BV194;C18:0-coenzyme A;C18:0-CoA;COENZYME A, S-STEARATE;DTXSID80863110;LMFA07050369;Stearyl-Coenzyme A;Coenzyme A, S-octadecanoate (9CI);CHEBI:15541;S-octadecanoate;UNII-OBC49BV194;Octadecanoyl-CoA;3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate);Q15427851;stearyl coenzyme A;Octadecanoyl-coenzyme A;EINECS 206-648-2;S-octadecanoic acid;ST9;octadecanethioic acid S-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester;Stearoyl CoA;Stearoyl coenzyme A lithium salt;S-stearate CoA;stearyl-CoA;S-stearate Coenzyme A;18:0, stearoyl-CoA;S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} octadecanethioate (non-preferred name);S-(2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) octadecanethioate;coenzyme A, stearoyl-;stearoyl-coenzyme A tetraanion;stearoyl-coenzyme A(4-);stearoyl-CoA tetraanion;

标识符

InChIKey:
SIARJEKBADXQJG-LFZQUHGESA-N
Inchi:
1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1
SMILES:
S(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)C(CCCCCCCCCCCCCCCCC)=O

硬脂酰基辅酶A,游离酸(362-66-3)物化性质

实验特性

  • LogP : 6.28920
  • PSA : 363.63
  • 折射率 : 1.626
  • 密度 : 1.51

计算特性

  • 精确分子量 : 1033.3766
  • 氢键供体数量 : 9
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 36
  • 同位素质量 : 1033.376
  • 重原子数量 : 67
  • 复杂度 : 1660
  • 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) : 2.8
  • 拓扑分子极性表面积 : 389A^2

硬脂酰基辅酶A,游离酸(362-66-3)安全信息

硬脂酰基辅酶A,游离酸(362-66-3)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
上海赛可锐生物科技有限公司 13003271654
021-58000709
赛可锐生物 3004122151
询单
杭州六可生物科技有限公司 15658003402
0086-571-86912261
Susan 3671025517
询单

硬脂酰基辅酶A,游离酸(362-66-3)合成路线

合成路线:2 步
反应条件:
参考文献:
Polysilylated coenzyme A for a high-yielding preparation of very lipophilic acyl coenzymes A in anhydrous organic solvents
By Lucet-Levannier, Karine et al, Journal of the American Chemical Society, 1995, 117(28), 7546-7
合成路线:2 步
反应条件:
参考文献:
Process for synthesizing fatty acid-acylated thiol transporter derivatives, particularly of acyl coenzyme A derivatives, and the acyl coenzyme A derivatives thus obtained.
By Lellouche, Jean-Paul et al, Eur. Pat. Appl., From Eur. Pat. Appl., 618218, 05 Oct 1994, 618218, 05 Oct 1994

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