2140-48-9 (Butyryl CoA,Coenzyme A, S-butanoate)

快速询单

结构式：

Butyryl CoAMOL文件

CAS号：

2140-48-9

中文名称：

Butyryl CoA

英文名称：

Coenzyme A, S-butanoate

分子式：

C₂₅H₄₂N₇O₁₇P₃S

分子量：

837.623967647552

Butyryl CoA(2140-48-9)名称与标识符

名称

英文别名：

Coenzyme A, S-butanoate;[5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-butanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosph;[5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-butanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid;butanoyl-CoA;Butyryl-CoA;butyrylcoenzyme A;S-butyryl-coenzyme-A; n-Butyryl-CoA; Butyryl coenzyme A; Butyryl CoA; Butanoyl-CoA; Butanoyl coenzyme A;Coenzyme A, S-butyrate (6CI,7CI,8CI);Butyryl Coenzyme A (sodium salt);C4:0-CoA;2140-48-9;S-Butyryl-coenzym-A;S-butanoyl-coenzyme A;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] butanethioate;ranosyl]-;Coenzyme A, butyryl-;butyryl-CoA; (Acyl-CoA); [M+H]+;;9H-purin-6-amine,9-[5-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(1-oxobutyl)thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-beta-D-ribofu;DTXSID70943955;S-butanoyl-CoA;S-butyryl-coenzyme A;butanoyl-coenzyme A;4:0-CoA;LMFA07050292;Butyryl CoA;'Butyryl Coenzyme A';Butyryl coenzyme A;S-butyryl-CoA;Butanoyl coenzyme A;C00136;3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate);BCO;butyryl-coenzyme A;SCHEMBL60439;CHEBI:15517;n-Butyryl-CoA;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} butanethioate (non-preferred name);S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda5,5lambda5-diphosphaheptadecan-17-yl} butanethioate;NS00014819;SCHEMBL4367366;DTXSID70862839;S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] butanethioate;Q42412398;butyryl-coenzyme A(4-);butanoyl-coenzyme A(4-);butyryl-coenzyme A tetraanion;

标识符

InChIKey：

CRFNGMNYKDXRTN-CITAKDKDSA-N

Inchi：

1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1

SMILES：

S(C(CCC)=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

Butyryl CoA(2140-48-9)物化性质

实验特性

LogP : 0.55420
PSA : 455.28000
折射率 : 1.7
沸点 : °Cat760mmHg
闪点 : °C
密度 : 1.83

计算特性

精确分子量 : 901.13700
氢键供体数量 : 9
氢键受体数量 : 18
可旋转化学键数量 : 22
同位素质量 : 837.157073
重原子数量 : 53
复杂度 : 1410
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） : _4.8
拓扑分子极性表面积 : 389

Butyryl CoA(2140-48-9)推荐厂家更多厂家(3)

公司名称	手机号/电话	联系人	QQ	询单
热耳科技（上海）有限公司	15800436310 021-64400900	吴经理	939574626	询单
上海楷森生物科技有限公司	17558870519 175-58870519	赵经理	3003926540	询单
青岛腾龙微波科技有限公司	18561885105	李佳容	3461715990	询单

Butyryl CoA(2140-48-9)合成路线

合成路线：1 步

反应条件：

1.1S:H2O, 72 h, 37°C

参考文献：

Metabolic engineering of Clostridium acetobutylicum for the production of butyl butyrate

By Noh, Hyeon Ji et al, Applied Microbiology and Biotechnology, 2018, 102(19), 8319-8327

合成路线：2 步

反应条件：

1.1R:PyBOP, R:K2CO3, S:H2O, S:THF, 2 h, rt
2.1R:Codehydrase I, S:H2O, overnight, 37°C, pH 7.5

参考文献：

Extending Carbon Chain Length of 1-Butanol Pathway for 1-Hexanol Synthesis from Glucose by Engineered Escherichia coli

By Dekishima, Yasumasa et al, Journal of the American Chemical Society, 2011, 133(30), 11399-11401

合成路线：1 步

反应条件：

1.1R:R:R:S:H2O

参考文献：

6-Deoxyerythronolide B Analogue Production in Escherichia coli through Metabolic Pathway Engineering

By Kennedy, Jonathan et al, Biochemistry, 2003, 42(48), 14342-14348

合成路线：1 步

反应条件：

1.1

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

106-31-0

85-61-0

2140-48-9

反应条件：

1.1R:NaHCO3, S:H2O, 20 min, cooled

参考文献：

Covalent Adduct Formation as a Strategy for Efficient CO2 Fixation in Crotonyl-CoA Carboxylases/Reductases

By Recabarren, Rodrigo et al, ACS Catalysis, 2023, 13(9), 6230-6241

合成路线：1 步

85-61-0

2487-26-5

2140-48-9

反应条件：

1.1R:K2HPO4, R:KH2PO4, C:227465-96-5, 3 h, 37°C, pH 7

参考文献：

Enzymatic preparation technique for acyl/aroyl coenzyme a

By Zhu, Ping et al, PCT Int. Appl., From PCT Int. Appl., 2022228297, 03 Nov 2022, 2022228297, 03 Nov 2022

合成路线：1 步

85-61-0

5856-33-7

2140-48-9

反应条件：

1.1R:R:KH2PO4, C:227465-96-5, 3 h, 37°C, pH 7

参考文献：

Enzymatic preparation technique for acyl/aroyl coenzyme a

By Zhu, Ping et al, Faming Zhuanli Shenqing, From Faming Zhuanli Shenqing, 115247192, 28 Oct 2022, 115247192, 28 Oct 2022

合成路线：1 步

85-61-0

107-92-6

2140-48-9

反应条件：

1.1R:MgCl2, C:9013-18-7, C:Cleland's reagent, C:34369-07-8, C:Ortho-Gynol, S:H2O, 2 h, 30°C, pH 8
1.2R:CHCl3

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：5 步

50-21-5

85-61-0

2140-48-9

反应条件：

1.1R:Coenzyme II, C:9001-60-9, C:9028-36-8
2.1C:9027-45-6
3.1R:Coenzyme II, reduced, C:9075-02-9, C:9024-32-2
4.1R:Coenzyme II, C:37211-61-3, C:9082-72-8
5.1C:116405-23-3

参考文献：

In-vitro enzymatic butanol production

By Garibay Orijel, Claudio et al, PCT Int. Appl., From PCT Int. Appl., 2017191483, 09 Nov 2017, 2017191483, 09 Nov 2017

合成路线：5 步

85-61-0

127-17-3

2140-48-9

反应条件：

1.1R:Coenzyme II, C:93389-35-6
2.1C:9027-46-7
3.1R:Coenzyme II, reduced, C:9028-40-4, C:39319-78-3
4.1C:9027-13-8
5.1R:Coenzyme II, reduced, C:9027-88-7

参考文献：

In-vitro enzymatic butanol production

By Garibay Orijel, Claudio et al, PCT Int. Appl., From PCT Int. Appl., 2017191483, 09 Nov 2017, 2017191483, 09 Nov 2017

合成路线：3 步

918-44-5

85-61-0

2140-48-9

反应条件：

1.1R:Coenzyme II, reduced, C:9075-02-9, C:9024-32-2
2.1R:Coenzyme II, C:37211-61-3, C:9082-72-8
3.1C:116405-23-3

参考文献：

In-vitro enzymatic butanol production

By Garibay Orijel, Claudio et al, PCT Int. Appl., From PCT Int. Appl., 2017191483, 09 Nov 2017, 2017191483, 09 Nov 2017

合成路线：4 步

72-89-9

2140-48-9

反应条件：

1.1C:9027-46-7
2.1R:Coenzyme II, reduced, C:9028-40-4, C:39319-78-3
3.1C:9027-13-8
4.1R:Coenzyme II, reduced, C:9027-88-7

参考文献：

In-vitro enzymatic butanol production

By Garibay Orijel, Claudio et al, PCT Int. Appl., From PCT Int. Appl., 2017191483, 09 Nov 2017, 2017191483, 09 Nov 2017

合成路线：3 步

1420-36-6

2140-48-9

反应条件：

1.1R:Coenzyme II, reduced, C:9028-40-4, C:39319-78-3
2.1C:9027-13-8
3.1R:Coenzyme II, reduced, C:9027-88-7

参考文献：

In-vitro enzymatic butanol production

By Garibay Orijel, Claudio et al, PCT Int. Appl., From PCT Int. Appl., 2017191483, 09 Nov 2017, 2017191483, 09 Nov 2017

合成路线：2 步

85-61-0

759-05-7

2140-48-9

反应条件：

1.1R:Coenzyme II, C:37211-61-3, C:9082-72-8
2.1C:116405-23-3

参考文献：

In-vitro enzymatic butanol production

By Garibay Orijel, Claudio et al, PCT Int. Appl., From PCT Int. Appl., 2017191483, 09 Nov 2017, 2017191483, 09 Nov 2017

合成路线：2 步

2871-66-1

2140-48-9

反应条件：

1.1C:9027-13-8
2.1R:Coenzyme II, reduced, C:9027-88-7

参考文献：

In-vitro enzymatic butanol production

By Garibay Orijel, Claudio et al, PCT Int. Appl., From PCT Int. Appl., 2017191483, 09 Nov 2017, 2017191483, 09 Nov 2017

合成路线：1 步

15621-60-0

2140-48-9

反应条件：

1.1C:116405-23-3

参考文献：

In-vitro enzymatic butanol production

By Garibay Orijel, Claudio et al, PCT Int. Appl., From PCT Int. Appl., 2017191483, 09 Nov 2017, 2017191483, 09 Nov 2017

合成路线：1 步

85-61-0

107-92-6

2140-48-9

反应条件：

1.1R:R:MgCl2, R:Glycerol, R:C:9013-18-7, S:H2O, 60 min, 25°C
1.2R:HCO2H

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：4 步

72-89-9

2140-48-9

反应条件：

1.1C:9027-46-7, S:H2O, 60°C, pH 7.5
2.1R:C:9028-40-4, S:H2O, 60°C, pH 7.5
3.1C:9027-13-8, S:H2O, 60°C, pH 7.5
4.1R:C:77649-64-0, S:H2O, 60°C, pH 7.5

参考文献：

A hybrid synthetic pathway for butanol production by a hyperthermophilic microbe

By Keller, Matthew W. et al, Metabolic Engineering, 2015, 27, 101-106

合成路线：3 步

1420-36-6

2140-48-9

反应条件：

1.1R:C:9028-40-4, S:H2O, 60°C, pH 7.5
2.1C:9027-13-8, S:H2O, 60°C, pH 7.5
3.1R:C:77649-64-0, S:H2O, 60°C, pH 7.5

参考文献：

A hybrid synthetic pathway for butanol production by a hyperthermophilic microbe

By Keller, Matthew W. et al, Metabolic Engineering, 2015, 27, 101-106

合成路线：2 步

103534-87-8

2140-48-9

反应条件：

1.1C:9027-13-8, S:H2O, 60°C, pH 7.5
2.1R:C:77649-64-0, S:H2O, 60°C, pH 7.5

参考文献：

A hybrid synthetic pathway for butanol production by a hyperthermophilic microbe

By Keller, Matthew W. et al, Metabolic Engineering, 2015, 27, 101-106

合成路线：1 步

992-67-6

2140-48-9

反应条件：

1.1R:C:77649-64-0, S:H2O, 60°C, pH 7.5

参考文献：

A hybrid synthetic pathway for butanol production by a hyperthermophilic microbe

By Keller, Matthew W. et al, Metabolic Engineering, 2015, 27, 101-106

合成路线：1 步

18439-24-2

106-31-0

2140-48-9

反应条件：

1.1S:H2O, cooled, pH 8
1.2R:HCl, S:H2O, pH 5

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：4 步

反应条件：

1.1R:SOCl2, 3 h, reflux
2.1S:THF, 24 h, rt
3.1R:NaI, S:Me2CO, 24 h, rt
4.1R:NaOH, S:H2O, 24 h, rt, pH 9
4.2R:HCl, S:H2O, rt, pH 2

参考文献：

Synthesis of coenzyme A thioesters using methyl acyl phosphates in an aqueous medium

By Pal, Mohan and Bearne, Stephen L., Organic & Biomolecular Chemistry, 2014, 12(48), 9760-9763

合成路线：3 步

反应条件：

1.1S:THF, 24 h, rt
2.1R:NaI, S:Me2CO, 24 h, rt
3.1R:NaOH, S:H2O, 24 h, rt, pH 9
3.2R:HCl, S:H2O, rt, pH 2

参考文献：

Synthesis of coenzyme A thioesters using methyl acyl phosphates in an aqueous medium

By Pal, Mohan and Bearne, Stephen L., Organic & Biomolecular Chemistry, 2014, 12(48), 9760-9763

合成路线：2 步

1638097-06-9

85-61-0

2140-48-9

反应条件：

1.1R:NaI, S:Me2CO, 24 h, rt
2.1R:NaOH, S:H2O, 24 h, rt, pH 9
2.2R:HCl, S:H2O, rt, pH 2

参考文献：

Synthesis of coenzyme A thioesters using methyl acyl phosphates in an aqueous medium

By Pal, Mohan and Bearne, Stephen L., Organic & Biomolecular Chemistry, 2014, 12(48), 9760-9763

合成路线：1 步

85-61-0

1638097-22-9

_19%

2140-48-9

反应条件：

1.1R:NaOH, S:H2O, 24 h, rt, pH 9
1.2R:HCl, S:H2O, rt, pH 2

参考文献：

Synthesis of coenzyme A thioesters using methyl acyl phosphates in an aqueous medium

By Pal, Mohan and Bearne, Stephen L., Organic & Biomolecular Chemistry, 2014, 12(48), 9760-9763

合成路线：1 步

992-67-6

2140-48-9

反应条件：

1.1R:MgCl2, R:R:Coenzyme II, reduced, R:NaHCO3, C:9023-95-4, C:37251-07-3, S:H2O, 1 h, rt, pH 8.0
1.2R:Cl3CCO2H, S:H2O

参考文献：

Enzymatic Synthesis of Dilactone Scaffold of Antimycins

By Sandy, Moriah et al, ACS Chemical Biology, 2012, 7(12), 1956-1961

合成路线：1 步

992-67-6

2140-48-9

反应条件：

1.1R:C:77649-64-0

参考文献：

Biochemical and Structural Characterization of the trans-Enoyl-CoA Reductase from Treponema denticola

By Bond-Watts, Brooks B. et al, Biochemistry, 2012, 51(34), 6827-6837

合成路线：1 步

85-61-0

106-31-0

2140-48-9

反应条件：

1.1

参考文献：

Bacterial Acyl-CoA Mutase Specifically Catalyzes Coenzyme B12-dependent Isomerization of 2-Hydroxyisobutyryl-CoA and (S)-3-Hydroxybutyryl-CoA

By Yaneva, Nadya et al, Journal of Biological Chemistry, 2012, 287(19), 15502-15511

Butyryl CoA(2140-48-9)相关文献

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Ethan I. Lan,Soo Y. Ro,James C. Liao Energy Environ. Sci. 2013 6 2672
3. Biosynthesis of polyketide synthase extender units
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5. 3-Ketoacyl-ACP synthase (KAS) III homologues and their roles in natural product biosynthesis
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6. Biobutanol: the outlook of an academic and industrialist
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7. Biosynthesis of monensin. Evidence for a vicinal interchange rearrangement linking n-butyryl-CoA and isobutyryl-CoA
Kevin Reynolds,David Gani,John A. Robinson J. Chem. Soc. Chem. Commun. 1986 1334
8. Conversion mechanism of enoyl thioesters into acyl thioesters catalyzed by 2-enoyl-thioester reductases from Candida Tropicalis
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9. Biosynthesis of monensin. The intramolecular rearrangement of isobutyryl-CoA to n-butyryl-CoA
Kevin Reynolds,John A. Robinson J. Chem. Soc. Chem. Commun. 1985 1831
10. Biological chemistry
T. W. Goodwin,E. I. Mercer,T. A. Scott,F. S. Steven,G. R. Tristram Annu. Rep. Prog. Chem. 1961 58 353

187100-75-0(辅酶 A S-十四烷酸酯锂盐) 102029-73-2(S-乙酸酯-辅酶A三钠盐（9CI）) 1066-12-2(Dodec-2-trans-enoyl-CoA) 188824-37-5(辅酶A) 157786-88-4(3-Hydroxypropionyl-CoA) 79622-11-0(七乙二醇单对甲苯磺酸酯) 79637-05-1(1-乙烯基-3-苄基-1H-咪唑鎓氯化物均聚物) 796-42-9(N'-[(Z)-(2-氧萘基-1-亚甲基)甲基]吡啶-4-碳酰肼)

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问答

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2140-48-9 (Butyryl CoA,Coenzyme A, S-butanoate)

Butyryl CoA(2140-48-9)名称与标识符

名称

标识符

Butyryl CoA(2140-48-9)物化性质

实验特性

计算特性

Butyryl CoA(2140-48-9)推荐厂家 更多厂家(3)

Butyryl CoA(2140-48-9)合成路线

Butyryl CoA(2140-48-9)相关文献

目录

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