76109-04-1 ((E)-Cinnamoyl-coA,(E)-Cinnamoyl-coA)

CAS号:
76109-04-1
中文名称:
(E)-Cinnamoyl-coA
英文名称:
(E)-Cinnamoyl-coA
分子式:
C30H42N7O17P3S
分子量:
897.677468776703

(E)-Cinnamoyl-coA(76109-04-1)名称与标识符

名称

英文别名:
Coenzyme A,S-[(2E)-3-phenyl-2-propenoate];cinnamoyl-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]ethy; (E)-Cinnamoyl-coA ;Coenzyme A, S-(3-phenyl-2-propenoate), (E)-;Coenzyme A, S-[(2E)-3-phenyl-2-propenoate];(E)-cinnamoyl-CoA;LMFA07050294;76109-04-1;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)(E)-3-PHENYLPROP-2-ENETHIOATE;COENZYME A, S-((2E)-3-PHENYL-2-PROPENOATE);Cinnamoyl-coa;C00540;3-phenylacryloyl-CoA;6YVQ9P5RAT;3-phenylacryloyl-coenzyme A;3-Phenyl-2E-propenoyl-CoA;benzylideneacetyl-CoA;beta-phenylacryloyl-coenzyme A;CHEBI:10956;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] (E)-3-phenylprop-2-enethioate;3-phenylprop-2-enoyl-coenzyme A;S-(Cinnamoyl) coenzyme A;UNII-6YVQ9P5RAT;DTXSID501030398;Cinnamoyl CoA;Q2972823;3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate};3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-phenylprop-2-enoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate};Coenzyme A, cinnamoyl-;beta-phenylacryloyl-CoA;S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (E)-3-phenylprop-2-enethioate;SCHEMBL418552;COENZYME A, S-(3-PHENYL-2-PROPENOATE);CHEBI:15463;benzylideneacetyl-coenzyme A;

标识符

InChIKey:
JVNVHNHITFVWIX-KZKUDURGSA-N
Inchi:
1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t19-,23-,24-,25+,29-/m1/s1
SMILES:
S(C(/C=C/C1C=CC=CC=1)=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

(E)-Cinnamoyl-coA(76109-04-1)物化性质

计算特性

  • 精确分子量 : 897.15707506g/mol
  • 氢键供体数量 : 9
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 22
  • 同位素质量 : 897.15707506g/mol
  • 重原子数量 : 58
  • 复杂度 : 1590
  • 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 : 1
  • 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) : -3.6
  • 拓扑分子极性表面积 : 389Ų

(E)-Cinnamoyl-coA(76109-04-1)推荐厂家 更多厂家(4)

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
上海源叶生物科技有限公司 15026964105
15026964105
汤思磊 2881489226
询单
上海绩祥生物科技有限公司 13093077543陆经理 3985448220
询单
成都乐美天医药科技有限公司 18228097334
028-85003950
华松涛 2885373749
询单

(E)-Cinnamoyl-coA(76109-04-1)合成路线

合成路线:4 步
反应条件:
参考文献:
Chemoenzymatic Synthesis of Acyl Coenzyme A Substrates Enables in Situ Labeling of Small Molecules and Proteins
By Agarwal, Vinayak et al, Organic Letters, 2015, 17(18), 4452-4455
合成路线:4 步
反应条件:
参考文献:
Synthesis of coenzyme A thioesters using methyl acyl phosphates in an aqueous medium
By Pal, Mohan and Bearne, Stephen L., Organic & Biomolecular Chemistry, 2014, 12(48), 9760-9763
合成路线:2 步
反应条件:
参考文献:
Multiplexing of Combinatorial Chemistry in Antimycin Biosynthesis: Expansion of Molecular Diversity and Utility
By Yan, Yan et al, Angewandte Chemie, 2013, 52(47), 12308-12312

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