6049-57-6 (Ethylmalonyl-CoA,Coenzyme A, S-(hydrogen 2-ethylpropanedioate))

CAS号:
6049-57-6
中文名称:
Ethylmalonyl-CoA
英文名称:
Coenzyme A, S-(hydrogen 2-ethylpropanedioate)
分子式:
C26H42N7O19P3S
分子量:
881.6335

Ethylmalonyl-CoA(6049-57-6)名称与标识符

名称

英文别名:
2-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]o; Ethylmalonyl-CoA; Ethylmalonyl coenzyme A; Coenzyme A, S- ethylmalonate (6CI,7CI); Coenzyme A, S-(hydrogen ethylpropanedioate) (9CI);Coenzyme A, S-(hydrogen ethylmalonate) (8CI);Coenzyme A, S-(hydrogen 2-ethylpropanedioate);Ethylmalonyl coenzyme A;S-(hydrogen2-ethylpropanedioate)coenzymeA;PubChem CID: 16757550; (Acyl-CoA); [M+H]+;;6049-57-6;SCHEMBL24456;2-[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]ethylsulfanylcarbonyl]butanoic acid;Ethylmalonyl Coenzyme A (sodium salt);DTXSID901346858;Coenzyme A, S-(hydrogen ethylpropanedioate) (9CI);Coenzyme A, S-ethylmalonate (6CI,7CI);Ethylmalonyl-CoA;2-(((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)thio)carbonyl)butanoic acid;Ethylmalonyl Coenzyme A (Ethylmalonyl-CoA);ethylmalonyl-coenzyme A;

标识符

InChIKey:
VUGZQVCBBBEZQE-UHFFFAOYSA-N
Inchi:
1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)
SMILES:
S(C(C([H])(C(=O)O[H])C([H])([H])C([H])([H])[H])=O)C([H])([H])C([H])([H])N([H])C(C([H])([H])C([H])([H])N([H])C(C([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])C([H])(C([H])(C([H])(N2C([H])=NC3=C(N([H])[H])N=C([H])N=C23)O1)O[H])OP(=O)(O[H])O[H])O[H])=O)=O

Ethylmalonyl-CoA(6049-57-6)物化性质

计算特性

  • 精确分子量 : 881.146904g/mol
  • 氢键供体数量 : 10
  • 氢键受体数量 : 24
  • 可旋转化学键数量 : 23
  • 同位素质量 : 881.146904g/mol
  • 重原子数量 : 56
  • 复杂度 : 1550
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 6
  • 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) : -5
  • 拓扑分子极性表面积 : 426
  • 分子量 : 881.6g/mol

Ethylmalonyl-CoA(6049-57-6)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
上海瀚思化工有限公司 18939883912
021-34536277
顾经理 3003949364
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上海甄准生物科技有限公司 13816009161
021-68920155
姜经理13816009161 3001086693
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上海麦克林生化科技股份有限公司 15221275939
021-50706066
沈经理 269348414
询单
上海源叶生物科技有限公司 15026964105
15026964105
汤思磊 2881489226
询单

Ethylmalonyl-CoA(6049-57-6)合成路线

合成路线:1 步
反应条件:
参考文献:
Rational Control of Polyketide Extender Units by Structure-Based Engineering of a Crotonyl-CoA Carboxylase/Reductase in Antimycin Biosynthesis
By Zhang, Lihan et al, Angewandte Chemie, 2015, 54(45), 13462-13465
合成路线:1 步
反应条件:
参考文献:
Evaluating nonpolar surface area and liquid chromatography/mass spectrometry response: an application for site occupancy measurements for enzyme intermediates in polyketide biosynthesis
By Randall, Shan M. et al, Rapid Communications in Mass Spectrometry, 2014, 28(23), 2511-2522
合成路线:3 步
反应条件:
参考文献:
Comparative Analysis of the Substrate Specificity of trans- versus cis-Acyltransferases of Assembly Line Polyketide Synthases
By Dunn, Briana J. et al, Biochemistry, 2014, 53(23), 3796-3806
合成路线:1 步
反应条件:
参考文献:
Promiscuity of a modular polyketide synthase towards natural and non-natural extender units
By Koryakina, Irina et al, Organic & Biomolecular Chemistry, 2013, 11(27), 4449-4458
合成路线:1 步
反应条件:
参考文献:
Enzymatic Extender Unit Generation for In Vitro Polyketide Synthase Reactions: Structural and Functional Showcasing of Streptomyces coelicolor MatB
By Hughes, Amanda J. and Keatinge-Clay, Adrian, Chemistry & Biology (Cambridge, 2011, 18(2), 165-176
合成路线:1 步
反应条件:
参考文献:
Biosynthesis of the Allylmalonyla-CoA Extender Unit for the FK506 Polyketide Synthase Proceeds through a Dedicated Polyketide Synthase and Facilitates the Mutasynthesis of Analogues
By Mo, Sang Joon et al, Journal of the American Chemical Society, 2011, 133(4), 976-985

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