21804-29-5 (D-3-Hydroxybutyryl-CoA,Coenzyme A, S-[(3R)-3-hydroxybutanoate])

快速询单

结构式：

D-3-Hydroxybutyryl-CoAMOL文件

CAS号：

21804-29-5

中文名称：

D-3-Hydroxybutyryl-CoA

英文名称：

Coenzyme A, S-[(3R)-3-hydroxybutanoate]

分子式：

C₂₅H₄₂N₇O₁₈P₃S

分子量：

853.62

D-3-Hydroxybutyryl-CoA(21804-29-5)名称与标识符

名称

英文别名：

R-(-)-3-Hydroxybutyryl-CoA , Rotation (-).; D-β- Hydroxybutyryl-CoA; D-3-Hydroxybutyryl-coenzyme A; D-3-Hydroxybutyryl-CoA; D-(-)-β-Hydroxybutyryl-coenzyme A; D-(-)-β-Hydroxybutyryl-CoA; (R)-3- Hydroxybutyryl CoA; (R)-3-Hydroxy-butanoyl-CoA; Coenzyme A, S-(3-hydroxybutyrate), D-(-)- (8CI);Coenzyme A, S-(3-hydroxybutanoate), (R)-;Coenzyme A, S-[(3R)-3-hydroxybutanoate];Coenzyme A, S-(3-hydroxybutyrate), D-(-)- (8CI);(R)-3-Hydroxy-butanoyl-CoA;(R)-3-Hydroxybutyryl CoA;D-(-)-β-Hydroxybutyryl-CoA;D-(-)-β-Hydroxybutyryl-coenzyme A;D-3-Hydroxybutyryl-CoA;D-3-Hydroxybutyryl-coenzyme A;D-β-Hydroxybutyryl-CoA;R-(-)-3-Hydroxybutyryl-CoA;S-(3-hydroxybutyryl)-CoA;(R)-3-hydroxybutanoyl-CoA;3-Hydroxybutanoyl-CoA;S-(3-hydroxybutanoyl)-coenzyme A;(S)-3-hydroxybutyroyl-CoA;(3S)-3-hydroxybutanoyl-CoA;S-(3-hydroxybutyryl)-coenzyme A;(R)-3-hydroxybutanoyl-CoA(4-);beta-Hydroxybutyryl-coenzyme A;beta-Hydroxybutyryl-coa;Coenzyme A, S-(3-hydroxybutanoate);(3S)-hydroxybutanoyl-CoA;L(+)-3-hydroxybutyroyl-CoA;(S)-3-hydroxybutanoyl-CoA;3-Hydroxybutyryl-coa;S-(3-hydroxybutanoyl)-CoA;L(+)-beta-hydroxybutyroyl-CoA;L-3-hydroxybutanoyl-CoA;(3R)-3-Hydroxybutanoyl-CoA;3-Hydroxybutyryl-coenzyme A;(S)-3-Hydroxybutyryl-CoA;(3R)-hydroxybutanoyl-CoA;

标识符

InChIKey：

QHHKKMYHDBRONY-WZZMXTMRSA-N

Inchi：

1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20+,24-/m1/s1

SMILES：

O[C@@H]1[C@@H]([C@H](O[C@@]1([H])N1C=NC2=C(N=CN=C12)N)COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C)OP(O)(O)=O

D-3-Hydroxybutyryl-CoA(21804-29-5)物化性质

计算特性

精确分子量 : 853.15198968g/mol
氢键供体数量 : 10
氢键受体数量 : 23
可旋转化学键数量 : 22
同位素质量 : 853.15198968g/mol
重原子数量 : 54
复杂度 : 1450
同位素原子数量 : 0
确定原子立构中心数量 : 6
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） : -5.9
拓扑分子极性表面积 : 409Å²

D-3-Hydroxybutyryl-CoA(21804-29-5)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

D-3-Hydroxybutyryl-CoA(21804-29-5)合成路线

合成路线：1 步

625-72-9

85-61-0

21804-29-5

反应条件：

1.1R:Diimidazolyl ketone, S:THF, rt; 60-90 min, 0°C
1.2S:H2O, rt; 4 h, rt

参考文献：

Stereospecific Formation of E- and Z-Disubstituted Double Bonds by Dehydratase Domains from Modules 1 and 2 of the Fostriecin Polyketide Synthase

By Shah, Dhara D. et al, Journal of the American Chemical Society, 2017, 139(40), 14322-14330

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

85-61-0

625-72-9

21804-29-5

反应条件：

1.1

参考文献：

New insights into activation and substrate recognition of polyhydroxyalkanoate synthase from Ralstonia eutropha

By Ushimaru, Kazunori et al, Applied Microbiology and Biotechnology, 2013, 97(3), 1175-1182

合成路线：2 步

反应条件：

1.1
2.1S:H2O, S:MeCN, 30°C, pH 7.5
2.2R:H3PO4, S:H2O

参考文献：

Chemo-Enzymatic Synthesis of Poly(lactate-co-(3-hydroxybutyrate)) by a Lactate-Polymerizing Enzyme

By Tajima, Kenji et al, Macromolecules (Washington, 2009, 42(6), 1985-1989

合成路线：4 步

反应条件：

1.1R:C5H5N, S:CH2Cl2, 1 h, 0°C; 2 h, rt
1.2S:EtOH, 3 h, reflux
2.1R:NaBH4, S:EtOH, 2 h, rt
3.1R:AlMe3, S:CH2Cl2, 0°C; 30 min, rt
3.2S:CH2Cl2, rt
3.3R:HCl, S:H2O, S:CH2Cl2, rt
4.1S:H2O, S:MeCN, 3 h, rt, pH 8

参考文献：

Enzymatic Polymerization and Characterization of New Poly(3-hydroxyalkanoate)s by a Bacterial Polymerase

By Kamachi, Motoaki et al, Macromolecules, 2001, 34(20), 6889-6894

合成路线：4 步

78-93-3

85-61-0

21804-29-5

反应条件：

1.1R:HBr, R:Br2, S:H2O, 0°C
2.1R:KHCO3, 2.5 h, rt
3.1R:Et3N, R:ClCO2Et, S:Et2O
3.2R:AcOEt, R:Disodium carbonate, S:EtOH, 40 min, 0°C, pH 8
4.1R:EDTA, R:Na2HPO4, R:NaCl, C:9027-13-8, S:H2O, 72 h, rt, pH 7.4

参考文献：

Stereospecificity of the Reaction Catalyzed by Enoyl-CoA Hydratase

By Wu, Wen-Jin et al, Journal of the American Chemical Society, 2000, 122(17), 3987-3994