5060-32-2 (Caproyl-CoA,Coenzyme A, S-hexanoate)

CAS号:
5060-32-2
中文名称:
Caproyl-CoA
英文名称:
Coenzyme A, S-hexanoate
分子式:
C27H46N7O17P3S
分子量:
865.677128314972

Caproyl-CoA(5060-32-2)名称与标识符

名称

英文别名:
Coenzyme A, S-hexanoate;[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-hexanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-;Hexanoyl-Coenzyme A; n-Hexanoyl-CoA; Hexanoyl-coenzyme A; Hexanoyl- CoA; Caproyl-CoA; Caproyl coenzyme A; Hexanethioic acid, S-ester with coenzyme A (8CI);Coenzyme A, hexanoate (6CI);Caproyl coenzyme A;caproyl-CoA;C27H46N7O17P3S;Hexanoyl coenzyme A;CHEBI:27540;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] hexanethioate;LMFA07050328;9-{5-O-[{[{4-[(3-{[2-(Hexanoylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine;C27-H46-N7-O17-P3-S;hexanoyl-coenzyme a; (Acyl-CoA); [M+H]+;;S-hexanoyl-coenzyme-A;Coenzyme A, hexanoyl-;C05270;S-hexanoyl-CoA;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) hexanethioate;3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate);caproyl-coenzyme A;5060-32-2;Hexanoyl-CoA;DTXSID40964834;Q27103184;n-hexanoyl-coenzyme A;Hexanoyl CoA;DB02563;S-Hexanoyl-coenzym-A;SCHEMBL60392;n-hexanoyl-CoA;Hexanethioic acid, S-ester with coenzyme A (8CI);NS00070446;CVD-0019444;S-{(9R,13R,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} hexanethioate (non-preferred name);BDBM627980;

标识符

InChIKey:
OEXFMSFODMQEPE-HDRQGHTBSA-N
Inchi:
1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1
SMILES:
S(C(CCCCC)=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

Caproyl-CoA(5060-32-2)物化性质

计算特性

  • 精确分子量 : 865.18837519g/mol
  • 氢键供体数量 : 9
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 24
  • 同位素质量 : 865.18837519g/mol
  • 重原子数量 : 55
  • 复杂度 : 1450
  • 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) : -3.7
  • 拓扑分子极性表面积 : 389Ų

Caproyl-CoA(5060-32-2)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

Caproyl-CoA(5060-32-2)合成路线

合成路线:1 步
反应条件:
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:1 步
反应条件:
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:5 步
反应条件:
参考文献:
Multiplexing of Combinatorial Chemistry in Antimycin Biosynthesis: Expansion of Molecular Diversity and Utility
By Yan, Yan et al, Angewandte Chemie, 2013, 52(47), 12308-12312
合成路线:1 步
反应条件:
参考文献:
Baeyer-Villiger Oxidation of Acyl Carrier Protein-Tethered Thioester to Acyl Carrier Protein-Linked Thiocarbonate Catalyzed by a Monooxygenase Domain in FR901464 Biosynthesis
By Tang, Man-Cheng et al, ACS Catalysis, 2013, 3(3), 444-447
合成路线:2 步
反应条件:
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:
参考文献:
A Three Enzyme Pathway for 2-Amino-3-hydroxycyclopent-2-enone Formation and Incorporation in Natural Product Biosynthesis
By Zhang, Wenjun et al, Journal of the American Chemical Society, 2010, 132(18), 6402-6411
合成路线:1 步
反应条件:
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
反应条件:
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:1 步
反应条件:
参考文献:
Harnessing the Chemical Activation Inherent to Carrier Protein-Bound Thioesters for the Characterization of Lipopeptide Fatty Acid Tailoring Enzymes
By Kopp, Florian et al, Journal of the American Chemical Society, 2008, 130(8), 2656-2666
合成路线:1 步
反应条件:
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