2226-71-3 ([3-羟基-2,2-二甲基-3-[2-(2-磺酰基乙基氨基甲酰)乙基氨基甲酰]丙氧基]磷酸,Phosphopantetheine)

快速询单

结构式：

[3-羟基-2,2-二甲基-3-[2-(2-磺酰基乙基氨基甲酰)乙基氨基甲酰]丙氧基]磷酸MOL文件

CAS号：

2226-71-3

中文名称：

[3-羟基-2,2-二甲基-3-[2-(2-磺酰基乙基氨基甲酰)乙基氨基甲酰]丙氧基]磷酸

英文名称：

Phosphopantetheine

分子式：

C₁₁H₂₃N₂O₇PS

分子量：

358.348283052444

[3-羟基-2,2-二甲基-3-[2-(2-磺酰基乙基氨基甲酰)乙基氨基甲酰]丙氧基]磷酸(2226-71-3)名称与标识符

名称

中文别名：

[3-羟基-2,2-二甲基-3-[2-(2-磺酰基乙基氨基甲酰)乙基氨基甲酰]丙氧基]磷酸;

英文别名：

Butanamide,2-hydroxy-N-[3-[(2-mercaptoethyl)amino]-3-oxopropyl]-3,3-dimethyl-4-(phosphonooxy)-,(2R)-;[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate;PPT;C01134;Pantetheine-4'-phosphate;UNII-NM39WU8OFM;JDMUPRLRUUMCTL-VIFPVBQESA-N;N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide;[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphonic acid;BUTANAMIDE, 2-HYDROXY-N-(3-((2-MERCAPTOETHYL)AMINO)-3-OXOPROPYL)-3,3-DIMETHYL-4-(PHOSPHONOOXY)-, (2R)-;CHEBI:4222;AMY480;DB03912;BUTYRAMIDE, 2,4-DIHYDROXY-N-(2-(2-MERCAPTOETHYLCARBAMOYL)ETHYL)-3,3-DIMETHYL-, 4-PHOSPHATE;NS00070564;[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate;4'-phosphopantetheine;DTXSID30897420;phospho-pantotheine;D-Pantetheine 4'-phosphate;N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide;SCHEMBL106050;Butanamide, 2-hydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethyl-4-(phosphonooxy)-, (R)-;O(4)-phosphono-D-pantethein;4'-phosphopantotheine;pantotheine-4'-phosphate;[3-Hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphonic acid;5PD;2226-71-3;PANTETHEINE PHOSPHATE;pantetheine 4'-phosphate;(3R)-3-Hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen phosphate;NM39WU8OFM;(2R)-2-Hydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethyl-4-(phosphonooxy)butanamide;Psh-4'-P;Phosphopantetheine;[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphonicacid;PNS;Q6590391;STR08840;

标识符

InChIKey：

JDMUPRLRUUMCTL-VIFPVBQESA-N

Inchi：

1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1

SMILES：

SCCNC(CCNC([C@@H](C(C)(C)COP(=O)(O)O)O)=O)=O

[3-羟基-2,2-二甲基-3-[2-(2-磺酰基乙基氨基甲酰)乙基氨基甲酰]丙氧基]磷酸(2226-71-3)物化性质

计算特性

精确分子量 : 358.09635925g/mol
氢键供体数量 : 6
氢键受体数量 : 8
可旋转化学键数量 : 10
同位素质量 : 358.09635925g/mol
重原子数量 : 22
复杂度 : 427
同位素原子数量 : 0
确定原子立构中心数量 : 1
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） : -2.1
拓扑分子极性表面积 : 146Å²

[3-羟基-2,2-二甲基-3-[2-(2-磺酰基乙基氨基甲酰)乙基氨基甲酰]丙氧基]磷酸(2226-71-3)合成路线

合成路线：2 步

反应条件：

1.1R:1 h, rt, pH 7
2.1C:9026-48-6, C:9026-99-7, S:H2O, 2 h, 37°C, pH 8; overnight, 37°C

参考文献：

Efficient one-pot enzymatic synthesis of dephospho coenzyme A

By Sapkota, Krishna and Huang, Faqing, Bioorganic Chemistry, 2018, 76, 23-27

[3-羟基-2,2-二甲基-3-[2-(2-磺酰基乙基氨基甲酰)乙基氨基甲酰]丙氧基]磷酸(2226-71-3)相关文献

1. The chemical biology of modular biosynthetic enzymes
Jordan L. Meier,Michael D. Burkart Chem. Soc. Rev. 2009 38 2012
2. The chemical biology of modular biosynthetic enzymes
Jordan L. Meier,Michael D. Burkart Chem. Soc. Rev. 2009 38 2012
3. 323. Coenzyme A. Part VIII. The synthesis of pantetheine 4′-phosphate (acetobacter stimulatory factor), a degradation product of the coenzyme
J. Baddiley,E. M. Thain J. Chem. Soc. 1953 1610
4. Explorations of catalytic domains in non-ribosomal peptide synthetase enzymology
Gene H. Hur,Christopher R. Vickery,Michael D. Burkart Nat. Prod. Rep. 2012 29 1074
5. Structural, functional and evolutionary perspectives on effective re-engineering of non-ribosomal peptide synthetase assembly lines
Alistair S. Brown,Mark J. Calcott,Jeremy G. Owen,David F. Ackerley Nat. Prod. Rep. 2018 35 1210
6. A novel antimicrobial target—expanded and revisited mode of action of pantothenamides
Aleksandra Mar?avelski RSC Adv. 2016 6 44888
7. 4′-Phosphopantetheine and long acyl chain-dependent interactions are integral to human mitochondrial acyl carrier protein function
Jaimeen D. Majmudar,Xidong Feng,Nicholas G. Fox,Joseph F. Nabhan,Theresa Towle,Tiffany Ma,Renea Gooch,Christine Bulawa,Wyatt W. Yue,Alain Martelli Med. Chem. Commun. 2019 10 209
8. The phosphopantetheinyl transferases: catalysis of a post-translational modification crucial for life
Joris Beld,Eva C. Sonnenschein,Christopher R. Vickery,Joseph P. Noel,Michael D. Burkart Nat. Prod. Rep. 2014 31 61
9. The enzymes of β-lactam biosynthesis
Refaat B. Hamed,J. Ruben Gomez-Castellanos,Luc Henry,Christian Ducho,Michael A. McDonough,Christopher J. Schofield Nat. Prod. Rep. 2013 30 21
10. The enzymes of β-lactam biosynthesis
Refaat B. Hamed,J. Ruben Gomez-Castellanos,Luc Henry,Christian Ducho,Michael A. McDonough,Christopher J. Schofield Nat. Prod. Rep. 2013 30 21

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