10018-94-7 (2-Trans octenoyl-CoA,Coenzyme A, S-(2E)-2-octenoate)

快速询单

结构式：

2-Trans octenoyl-CoAMOL文件

CAS号：

10018-94-7

中文名称：

2-Trans octenoyl-CoA

英文名称：

Coenzyme A, S-(2E)-2-octenoate

分子式：

C₂₉H₄₈N₇O₁₇P₃S

分子量：

891.714408874512

2-Trans octenoyl-CoA(10018-94-7)名称与标识符

名称

英文别名：

Coenzyme A,S-(2E)-2-octenoate;S-[2-[3-[[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;S-[2-[3-[[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] oc;(2E)-2-octenoyl-CoA;2,3-trans-Octenoyl coenzyme A;2E-octenoyl-CoA;AG-D-04524;Coenzyme A,S-2-octenoate, (E)- (8CI);CTK3J8618;Oct-2-trans-enoyl-CoA;Oct-trans-2-enoyl coenzyme A;trans-2-octenoyl-CoA;trans-2-octenoylcoenzyme A;trans-D2,3-Octenoyl-CoA; trans-Δ2,3-Octenoyl-CoA ; Oct-trans- 2-enoyl coenzyme A; Oct-2-trans-enoyl-CoA; 2-Trans octenoyl-CoA; 2,3-trans-Octenoyl coenzyme A;Coenzyme A, S-2-octenoate, (E)- (8CI);Coenzyme A, S-(2E)-2-octenoate;S-[2-[3-[[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)-oct-2-enethioate;CPSDNAXXKWVYIY-FFJUWABQSA-N;DTXSID90331512;S-[2-[3-[[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] oct-2-enethioate;10018-94-7;2-Trans octenoyl-CoA;trans-Δ2,3-Octenoyl-CoA;ES175043;S-(2E)-2-octenoate Coenzyme A;

标识符

InChIKey：

CPSDNAXXKWVYIY-DPSCIZRPSA-N

Inchi：

1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/t18-,22-,23-,24?,28-/m1/s1

SMILES：

S(C(/C=C/CCCCC)=O)CCNC(CCNC(C(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

2-Trans octenoyl-CoA(10018-94-7)物化性质

实验特性

LogP : -1.281
PSA : 363.63

计算特性

精确分子量 : 891.20434
氢键供体数量 : 9
氢键受体数量 : 22
可旋转化学键数量 : 25
同位素质量 : 891.20402525g/mol
重原子数量 : 57
复杂度 : 1530
同位素原子数量 : 0
确定原子立构中心数量 : 4
不确定原子立构中心数量 : 1
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 1
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 : 389Å²

2-Trans octenoyl-CoA(10018-94-7)推荐厂家更多厂家(2)

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
杭州六可生物科技有限公司	15658003402 0086-571-86912261	Susan	3671025517		询单

2-Trans octenoyl-CoA(10018-94-7)合成路线

合成路线：1 步

1871-67-6

18439-24-2

_27%

10018-94-7

反应条件：

1.1R:K2CO3, R:Li, S:H2O, S:THF, 12 h, rt

参考文献：

Inhibition of Mycobacterium tuberculosis InhA: Design, synthesis and evaluation of new di-triclosan derivatives

By Armstrong, Tom et al, Bioorganic & Medicinal Chemistry, 2020, 28(22), 115744

合成路线：1 步

1871-67-6

85-61-0

10018-94-7

反应条件：

1.1R:K2CO3, R:PyBOP, S:H2O, S:THF, 1 h, rt

参考文献：

A KAS-III Heterodimer in Lipstatin Biosynthesis Nondecarboxylatively Condenses C8 and C14 Fatty Acyl-CoA Substrates by a Variable Mechanism during the Establishment of a C22 Aliphatic Skeleton

By Zhang, Daozhong et al, Journal of the American Chemical Society, 2019, 141(9), 3993-4001

合成路线：1 步

1871-67-6

10018-94-7

反应条件：

1.1

参考文献：

Control mechanism for cis double-bond formation by polyunsaturated fatty-acid synthases

By Hayashi, Shohei et al, Angewandte Chemie, 2019, 58(8), 2326-2330

合成路线：2 步

反应条件：

1.1R:Et3N, S:THF, 0°C; 12 h, rt
2.1R:Disodium carbonate, S:H2O, S:EtOH, S:Et2O, S:AcOEt, 0°C, pH 8.2; 2 h, rt
2.2R:NaHCO3, S:H2O, pH 7.4

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

1871-67-6

69412-18-6

10018-94-7

反应条件：

1.1R:ClCO2Et, C:Et3N, S:THF, 25 min, rt
1.2S:H2O, S:THF, 2 d, rt, pH 8; pH 3

参考文献：

A Distinct MaoC-like Enoyl-CoA Hydratase Architecture Mediates Cholesterol Catabolism in Mycobacterium tuberculosis

By Yang, Meng et al, ACS Chemical Biology, 2014, 9(11), 2632-2645

合成路线：4 步

反应条件：

1.1R:Et3N, S:CH2Cl2, 0°C; 0.5 h, rt
1.2R:HCl, S:H2O
2.1S:Benzene, rt; 4 h, reflux
2.2R:NaOH, S:H2O
3.1S:PhMe, 48 h, rt
4.1S:H2O, S:THF, overnight, rt, pH 8.5

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

合成路线：1 步

18439-24-2

1871-67-6

10018-94-7

反应条件：

1.1R:PyBOP, R:K2CO3, S:H2O, S:THF, 2 h, rt

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