157786-88-4 (3-Hydroxypropionyl-CoA,3-Hydroxypropionyl-CoA)

快速询单

结构式：

3-Hydroxypropionyl-CoAMOL文件

CAS号：

157786-88-4

中文名称：

3-Hydroxypropionyl-CoA

英文名称：

3-Hydroxypropionyl-CoA

分子式：

C₂₄H₄₀N₇O₁₈P₃S

分子量：

839.596787452698

3-Hydroxypropionyl-CoA(157786-88-4)名称与标识符

名称

英文别名：

Coenzyme A,S-(3-hydroxypropanoate);b-Hydroxypropionyl-CoA;S-{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} 3-hydroxypropanethioate (non-preferred name);[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-(3-hydroxypropanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid;Coenzyme A, S-(3-hydroxypropanoate);3-Hydroxypropionyl-CoA;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] 3-hydroxypropanethioate;SCHEMBL16983021;157786-88-4;3-Hydroxypropanoyl-CoA; (Acyl-CoA); [M+H]+;;{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid;3-Hydroxypropanoyl-Coenzyme A;3-Hydroxypropanoyl coenzymeA;3-Hydroxypropanoyl-CoA;3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate};DTXSID201318931;CHEBI:27762;Q27103311;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] 3-hydroxypropanethioate;beta-Hydroxypropionyl-CoA;SCHEMBL60498;3-Hydroxypropionyl coenzyme A;C05668;LMFA07050226;

标识符

InChIKey：

BERBFZCUSMQABM-UXYNFSPESA-N

Inchi：

1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19?,23-/m1/s1

SMILES：

S(C(CCO)=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

3-Hydroxypropionyl-CoA(157786-88-4)物化性质

实验特性

PSA : 383.86

计算特性

精确分子量 : 839.1366
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 : 839.13633962g/mol
重原子数量 : 53
复杂度 : 1420
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） : -6.4
拓扑分子极性表面积 : 409Å²

3-Hydroxypropionyl-CoA(157786-88-4)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

3-Hydroxypropionyl-CoA(157786-88-4)合成路线

合成路线：2 步

623-68-7

85-61-0

157786-88-4

反应条件：

1.1S:H2O, 1 min, 30°C, pH 8
2.1R:H2O, C:9027-13-8, 30°C, pH 8

参考文献：

Preparative synthesis of Poly[(R)-3-hydroxybutyrate] monomer for enzymatic cell-free polymerization

By Tomizawa, Satoshi et al, Polymer Journal (Tokyo, 2012, 44(9), 982-985

合成路线：3 步

反应条件：

1.1R:NaOH, S:H2O
2.1
3.1R:R:Ferrocenium PF6, R:NH4+ •HCO2-, S:H2O

参考文献：

Alternate Substrates of Human Glutaryl-CoA Dehydrogenase: Structure and Reactivity of Substrates, and Identification of a Novel 2-Enoyl-CoA Product

By Rao, K. Sudhindra et al, Biochemistry, 2002, 41(4), 1274-1284

合成路线：1 步

反应条件：

1.1 Reagents: Ammonium formate , Oxygen , Glutaryl coenzyme A dehydrogenase Solvents: Water

参考文献：

Alternate Substrates of Human Glutaryl-CoA Dehydrogenase: Structure and Reactivity of Substrates, and Identification of a Novel 2-Enoyl-CoA Product

Rao, K. Sudhindra; et al, Biochemistry, 2002, 41(4), 1274-1284

合成路线：2 步

反应条件：

1.1 -
2.1 Reagents: Ammonium formate , Oxygen , Glutaryl coenzyme A dehydrogenase Solvents: Water

参考文献：

Alternate Substrates of Human Glutaryl-CoA Dehydrogenase: Structure and Reactivity of Substrates, and Identification of a Novel 2-Enoyl-CoA Product

Rao, K. Sudhindra; et al, Biochemistry, 2002, 41(4), 1274-1284

合成路线：3 步

反应条件：

1.1 Reagents: Sodium hydroxide Solvents: Water
2.1 -
3.1 Reagents: Ammonium formate , Oxygen , Glutaryl coenzyme A dehydrogenase Solvents: Water

参考文献：

Alternate Substrates of Human Glutaryl-CoA Dehydrogenase: Structure and Reactivity of Substrates, and Identification of a Novel 2-Enoyl-CoA Product

Rao, K. Sudhindra; et al, Biochemistry, 2002, 41(4), 1274-1284

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问答

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157786-88-4 (3-Hydroxypropionyl-CoA,3-Hydroxypropionyl-CoA)

3-Hydroxypropionyl-CoA(157786-88-4)名称与标识符

名称

标识符

3-Hydroxypropionyl-CoA(157786-88-4)物化性质

实验特性

计算特性

3-Hydroxypropionyl-CoA(157786-88-4)推荐厂家 更多厂家(1)

3-Hydroxypropionyl-CoA(157786-88-4)合成路线

3-Hydroxypropionyl-CoA(157786-88-4)相关文献

目录

3-Hydroxypropionyl-CoA(157786-88-4)推荐厂家更多厂家(1)