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Lactoyl-CoA Triclocarban 133-53-9 88-04-0 β-Fructofuranosidase

chem960
10018-94-7

10018-94-7

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

Product Name：Coenzyme A, S-(2E)-2-octenoate

CAS No：10018-94-7

MF：C29H48N7O17P3S

MW：891.714520000001

CID：140164

PubChem ID：440617

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Related Compounds

Basic Information

Names and Identifiers

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
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
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
DTXSID90331512
CPSDNAXXKWVYIY-FFJUWABQSA-N
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
DTXSID90331512
10018-94-7
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

展開

InChIKey：CPSDNAXXKWVYIY-DPSCIZRPSA-N
Inchi：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：CCCCC/C=C/C(SCCNC(CCNC(C(C(COP(OP(OC[C@H]1O[C@@H](N2C=NC3=C(N=CN=C23)N)[C@H](O)[C@@H]1OP(=O)(O)O)(O)=O)(O)=O)(C)C)O)=O)=O)=O

Chemical and Physical Properties

Computed Properties

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

Experimental Properties

LogP: -1.281
PSA: 363.63

Synthetic Circuit

Synthetic Circuit 1

Reaction Conditions + 展開

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

Reference

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

Synthetic Circuit 2

Reaction Conditions + 展開

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

Reference

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

Synthetic Circuit 3

1871-67-6

18439-24-2

10018-94-7

Reaction Conditions + 展開

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

Reference

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

Synthetic Circuit 4

1871-67-6

85-61-0

10018-94-7

Reaction Conditions + 展開

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

Reference

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

Synthetic Circuit 5

1871-67-6

85-61-0

10018-94-7

Reaction Conditions + 展開

1.1S:Et2O, rt → 0°C
1.2R:Et3N, R:ClCO2Et, 10 min, 0°C; 30 min, 0°C
1.3R:Disodium carbonate, S:H2O, S:EtOH, S:AcOEt, rt, pH 8; rt, pH 8

Reference

Pyrrolidine Carboxamides as a Novel Class of Inhibitors of Enoyl Acyl Carrier Protein Reductase from Mycobacterium tuberculosis

By He, Xin et al, Journal of Medicinal Chemistry, 2006, 49(21), 6308-6323

Synthetic Circuit 6

1871-67-6