1264-52-4 (辛酰基辅酶A,Octanoyl Coenzyme A)

CAS号:
1264-52-4
中文名称:
辛酰基辅酶A
英文名称:
Octanoyl Coenzyme A
分子式:
C29H50N7O17P3S
分子量:
893.730288982391

辛酰基辅酶A(1264-52-4)名称与标识符

名称

中文别名:
辛酰辅酶A;
英文别名:
Coenzyme A, S-octanoate;Octanoyl coenzyme A;Octanoyl Coenzyme A, Free acid;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]ethy;N-octanoyl coenzyme A;S-{(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} octanethioate (non-preferred name); n-Octanoyl-CoA ; Octanoyl-CoA; Octanoyl coenzyme A;Capryloyl CoA;octanoyl-coenzyme A;DB02910;Q60998672;CHEBI:15533;C8:0-CoA;C29-H50-N7-O17-P3-S;{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid;octylyl-CoA;324518-20-9;Octanoyl coenzyme A lithium salt;SCHEMBL2370508;Coenzyme A, S-octanoate (6CI,7CI,8CI,9CI);J-005383;Octanoic acid, thio-, S-ester with coenzyme A;Caprylyl coenzyme A;8:0, n-octonyl-CoA;3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate);C01944;9H-purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(1-oxooctyl)thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-beta-D-ribof;J-018741;n-Octanoyl-CoA;capryloyl-CoA;capryloyl-coenzyme A;C29H50N7O17P3S;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] octanethioate;LMFA07050355;octanoylcoenzyme A;8:0-CoA;N-OCTANOYL COENZYME A (C8;octylyl-coenzyme A;1264-52-4;Octanoyl-CoA;CS-0138351;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) octanethioate;HY-134136;S-{(9R,13S,15R)-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} octanethioate (non-preferred name);NS00015183;capryloyl-CoA(4-);octanoyl-CoA tetraanion;capryloyl-CoA tetraanion;capryloyl-coenzyme A(4-);octanoyl-coenzyme A(4-);((5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(((hydroxy(((hydroxy((3-hydroxy-2,2-dimethyl-3-((2-((2-(octanoylsulfanyl)ethyl)carbamoyl)ethyl)carbamoyl)propoxy))phosphoryl)oxy))phosphoryl)oxy)methyl)oxolan-3-yl)oxy)phosphonic acid;Octanoyl-CoA (n-C8:0CoA);3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-2,2-dimethyl-4-((3-((2-(octanoylsulfanyl)ethyl)amino)-3-oxopropyl)amino)-4-oxobutyl) dihydrogen diphosphate);coenzyme A, S-Octanoic acid;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) octanethioate;

标识符

InChIKey:
KQMZYOXOBSXMII-CECATXLMSA-N
Inchi:
1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
SMILES:
S(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)C(CCCCCCC)=O

辛酰基辅酶A(1264-52-4)物化性质

实验特性

  • 折射率 : 1.672
  • 沸点 : °Cat760mmHg
  • 熔点 : Not available
  • 蒸气压 : Not available
  • 闪点 : °C
  • 颜色与性状 : Not available
  • 密度 : 1.71

计算特性

  • 精确分子量 : 893.22
  • 氢键供体数量 : 9
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 26
  • 同位素质量 : 893.22
  • 重原子数量 : 57
  • 复杂度 : 1480
  • 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) : -2.6
  • 拓扑分子极性表面积 : 389A^2

辛酰基辅酶A(1264-52-4)安全信息

辛酰基辅酶A(1264-52-4)推荐厂家 更多厂家(8)

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
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上海源叶生物科技有限公司 15026964105
15026964105
汤思磊 2881489226
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上海瀚思化工有限公司 18939883912
021-34536277
顾经理 3003949364
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上海甄准生物科技有限公司 18217024652
021-68920155
张经理18217024652 3001084617
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深圳市瑞吉特生物科技有限公司 15813841136
0755-89459231
钦先生 1029374309
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上海赛可锐生物科技有限公司 13003271654
021-58000709
赛可锐生物 3004122151
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四川维克奇生物科技有限公司 13348961525杨洋 2851167780
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上海阿拉丁生化科技股份有限公司 13167063860
13167063860
阿拉丁 3004013043
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辛酰基辅酶A(1264-52-4)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:
A KAS-III Heterodimer in Lipstatin Biosynthesis Nondecarboxylatively Condenses C8 and C14 Fatty Acyl-CoA Substrates by a Variable Mechanism during the Establishment of a C22 Aliphatic Skeleton
By Zhang, Daozhong et al, Journal of the American Chemical Society, 2019, 141(9), 3993-4001
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:4 步
反应条件:
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: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:
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:
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

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