6756-74-7 (Benzoyl CoA,Coenzyme A, S-benzoate)

快速询单

结构式：

Benzoyl CoAMOL文件

CAS号：

6756-74-7

中文名称：

Benzoyl CoA

英文名称：

Coenzyme A, S-benzoate

分子式：

C₂₈H₄₀N₇O₁₇P₃S

分子量：

871.640188217163

Benzoyl CoA(6756-74-7)名称与标识符

名称

英文别名：

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-benzoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid;[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-benzoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3;benzoyl CoA;benzoyl-coenzyme A;S-benzoyl coenzyme A;S-benzoyl-coenzyme-A; Benzoyl coenzyme A; Benzoyl CoA;Benzoic acid, thio-, S-ester with coenzyme A (8CI);Coenzyme A, S-benzoate;C28-H40-N7-O17-P3-S;UNII-94E93R5B3D;S-[2-[3-[[(2R)-4-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] benzenecarbothioate;6756-74-7;94E93R5B3D;Benzoyl-CoA; (Acyl-CoA); [M+H]+;;Coenzyme A, benzoyl-;C28H40N7O17P3S;Benzoyl coenzyme A;VEVJTUNLALKRNO-TYHXJLICSA-N;BYC;CHEBI:15515;benzoyl-S-CoA;S-benzoyl-coenzyme A;C00512;benzoyl-S-coenzyme A;S-Benzoate coenzyme A;S-(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) benzothioate;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] benzenecarbothioate;S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} benzenecarbothioate (non-preferred name);S-Benzoate;Q27458576;3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate);S-Benzoic acid;Benzoyl Coenzyme A (sodium salt);SCHEMBL284919;Benzoyl-coa;

标识符

InChIKey：

VEVJTUNLALKRNO-VNTTVOJBSA-N

Inchi：

1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26?/m1/s1

SMILES：

S(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(N2C=NC3C(N)=NC=NC2=3)O1)O)OP(=O)(O)O)O)=O)=O

Benzoyl CoA(6756-74-7)物化性质

实验特性

LogP : 1.34150
PSA : 418.36000

计算特性

精确分子量 : 871.14100
氢键供体数量 : 9
氢键受体数量 : 22
可旋转化学键数量 : 21
同位素质量 : 871.14142500g/mol
重原子数量 : 56
复杂度 : 1510
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 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : -4
拓扑分子极性表面积 : 389Å²

Benzoyl CoA(6756-74-7)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
四川维克奇生物科技有限公司	13348961525	杨洋	2851167780		询单

Benzoyl CoA(6756-74-7)合成路线

合成路线：4 步

反应条件：

1.1R:EtN(Pr-i)2, R:PyBOP, S:CH2Cl2, 12 h, rt
2.1R:EtN(Pr-i)2, R:EtN=C=N(CH2)3NMe2 •HCl, S:CH2Cl2, 18 h, rt
3.1S:AcOH, S:H2O, 5 h, rt
4.1C:9026-48-6, C:9026-99-7, C:9026-83-9, S:Glycerol, S:H2O, S:DMSO, 2 min, 30°C, pH 6.5
4.2S:Glycerol, S:H2O, 3 h, 30°C, pH 7.5
4.3R:HCO2H, S:H2O, S:MeCN

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：1 步

65-85-0

85-61-0

6756-74-7

反应条件：

1.1R:C:169149-96-6, S:H2O, 1.5 h, 37°C, pH 7.5

参考文献：

Enediyne Antitumor Antibiotic Maduropeptin Biosynthesis Featuring a C-Methyltransferase That Acts on a CoA-Tethered Aromatic Substrate

By Ling, Jianya et al, Journal of the American Chemical Society, 2010, 132(36), 12534-12536

合成路线：1 步

65-85-0

55672-92-9

_99%

6756-74-7

反应条件：

1.1R:Et3N, S:THF, S:CH2Cl2, 10 min, 23°C
1.2R:ClCO2Et, 1 h, 23°C
1.3R:NaHCO3, S:H2O, S:t-BuOH, 0.5 h, 23°C
1.4R:HCl, S:H2O, 23°C, pH 3-5

参考文献：

Point Mutations (Q19P and N23K) Increase the Operational Solubility of a 2α-O-Benzoyltransferase that Conveys Various Acyl Groups from CoA to a Taxane Acceptor

By Nawarathne, Irosha N. and Walker, Kevin D., Journal of Natural Products, 2010, 73(2), 151-159

合成路线：1 步

65-85-0

55672-92-9

_99%

6756-74-7

反应条件：

1.1R:Et3N, S:THF, S:CH2Cl2, 10 min, 23°C
1.2R:ClCO2Et, 1 h, 23°C
1.3R:NaHCO3, S:H2O, S:t-BuOH, 0.5 h, 23°C
1.4R:HCl, S:H2O, pH 3-5

参考文献：

An N-Aroyltransferase of the BAHD Superfamily Has Broad Aroyl CoA Specificity in Vitro with Analogues of N-Dearoylpaclitaxel

By Nevarez, Danielle M. et al, Journal of the American Chemical Society, 2009, 131(16), 5994-6002

合成路线：2 步

反应条件：

1.1R:DCC, S:THF, 5 h, rt
2.1R:NaOH, S:H2O, S:THF, 1 h, rt, pH 8

参考文献：

Preferential Hydrolysis of Aberrant Intermediates by the Type II Thioesterase in Escherichia coli Nonribosomal Enterobactin Synthesis: Substrate Specificities and Mutagenic Studies on the Active-Site Residues

By Guo, Zu-Feng et al, Biochemistry, 2009, 48(8), 1712-1722