4752-33-4 (Valeryl-CoA,Coenzyme A, S-pentanoate)

CAS号:
4752-33-4
中文名称:
Valeryl-CoA
英文名称:
Coenzyme A, S-pentanoate
分子式:
C26H44N7O17P3S
分子量:
851.650547981262

Valeryl-CoA(4752-33-4)名称与标识符

名称

英文别名:
Coenzyme A,S-pentanoate;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;valeryl-coenzyme A;Coenzyme A,S-valerate (6CI,7CI,8CI);n-Valeryl-CoA;Pentanoyl coenzyme A;Pentanoyl-CoA;Valeryl-CoA;ValerylcoenzymeA; n-Valeryl-CoA; Valerylcoenzyme A; Valeryl-CoA; Pentanoyl-CoA; Pentanoyl coenzyme A;Coenzyme A, S-valerate (6CI,7CI,8CI);Coenzyme A, S-pentanoate;SCHEMBL849827;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] pentanethioate;C26-H44-N7-O17-P3-S;C00888;4752-33-4;5:0-CoA;S-Valeryl-coenzym-A;C26H44N7O17P3S;S-valeryl-coenzyme-A;pentanoyl-coenzyme A;coenzyme A S-pentanoate;C5:0-CoA;Q27098086;S-valeryl-CoA;CHEBI:15536;3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate);LMFA07050362;Valerylcoenzyme A;Adenosine 3'-phosphoric acid 5'-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(valerylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester;Valeryl CoA;

标识符

InChIKey:
RXUATCUKICAIOA-ZMHDXICWSA-N
Inchi:
1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
SMILES:
S(C(CCCC)=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

Valeryl-CoA(4752-33-4)物化性质

实验特性

  • LogP : 2.11670
  • PSA : 425.34000
  • 酸度系数(pKa) : 1.16±0.50(Predicted)
  • 密度 : 1.79±0.1 g/cm3(Predicted)

计算特性

  • 精确分子量 : 851.173
  • 氢键供体数量 : 9
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 23
  • 同位素质量 : 851.173
  • 重原子数量 : 54
  • 复杂度 : 1430
  • 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) : _4.2
  • 拓扑分子极性表面积 : 389A^2

Valeryl-CoA(4752-33-4)推荐厂家 更多厂家(1)

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

Valeryl-CoA(4752-33-4)合成路线

合成路线:1 步
反应条件:
参考文献:
Identification of an α-Oxoamine Synthase and a One-Pot Two-Step Enzymatic Synthesis of α-Amino Ketones
By Zhou, Ting et al, Organic Letters, 2021, 23(1), 37-41
合成路线:1 步
反应条件:
参考文献:
Application of an Acyl-CoA Ligase from Streptomyces aizunensis for Lactam Biosynthesis
By Zhang, Jingwei et al, ACS Synthetic Biology, 2017, 6(5), 884-890
合成路线:1 步
反应条件:
参考文献:
Identification of Middle Chain Fatty Acyl-CoA Ligase Responsible for the Biosynthesis of 2-Alkylmalonyl-CoAs for Polyketide Extender Unit
By Miyazawa, Takeshi et al, Journal of Biological Chemistry, 2015, 290(45), 26994-27011
合成路线:1 步
反应条件:
参考文献:
Identification of 3-sulfinopropionyl coenzyme A (CoA) desulfinases within the acyl-CoA dehydrogenase superfamily
By Schuermann, Marc et al, Journal of Bacteriology, 2014, 882-893, 13 pp.
合成路线:1 步
反应条件:
参考文献:
Harnessing the Chemical Activation Inherent to Carrier Protein-Bound Thioesters for the Characterization of Lipopeptide Fatty Acid Tailoring Enzymes
By Kopp, Florian et al, Journal of the American Chemical Society, 2008, 130(8), 2656-2666
合成路线:1 步
反应条件:
参考文献:
Profiling a Taxol Pathway 10β-Acetyltransferase: Assessment of the Specificity and the Production of Baccatin III by In Vivo Acetylation in E. coli
By Loncaric, Catherine et al, Chemistry & Biology (Cambridge, 2006, 13(3), 309-317
合成路线:1 步
反应条件:
参考文献:
Alternate Substrates of Human Glutaryl-CoA Dehydrogenase: Structure and Reactivity of Substrates, and Identification of a Novel 2-Enoyl-CoA Product
By Rao, K. Sudhindra et al, Biochemistry, 2002, 41(4), 1274-1284