3130-72-1 (肉豆蔻酰辅酶A,Myristoyl coenzyme A)

CAS号:
3130-72-1
中文名称:
肉豆蔻酰辅酶A
英文名称:
Myristoyl coenzyme A
分子式:
C35H62N7O17P3S
分子量:
977.88977098465

肉豆蔻酰辅酶A(3130-72-1)名称与标识符

名称

中文别名:
肉豆蔻酰辅酶A;辅酶 A-S-十四烷酸酯;十四烷酰基辅酶A;
英文别名:
Coenzyme A,S-tetradecanoate;Myristoyl Coenzyme A, Free acid;myristoyl-CoA;S-[2-[3-[[(2S)-4-[[[(2S,3R,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;76555_ALDRICH;76555_FLUKA;AC1L68XX;AC1Q3GAW;ACMC-20ajz6;cerotyl chloride;myristoyl chloride;myristoyl coenzyme A;myristoyl-coenzyme A;NSC97420;Pentadecanoylchlorid;pentadecanoylchloride;S-tetradecanoyl-coenzyme-A; n-Tetradecanoyl-CoA; Tetradecanoyl-CoA; Tetradecanoyl coenzyme A; Tetradecanethioic acid, S-ester with coenzyme A; Myristyl-CoA; Myristyl coenzyme A; Myristoyl-CoA; Myristoyl coenzyme A;Coenzyme A, S-myristate (6CI,7CI,8CI);Coenzyme A, S-tetradecanoate;MYA;Coenzyme A, S-myristate;LMFA07050352;3130-72-1;CHEBI:15532;C02593;Myristoylcoenzyme A;YNC;C35H62N7O17P3S;DB02180;SCHEMBL187713;n-C14:0-CoA;Myristoyl CoA;3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(tetradecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate);MyristoylcoenzymeA;tetradecanoyl-CoA;N-Myristoyl coenzyme A;S-Tetradecanoyl-coenzyme A;C35-H62-N7-O17-P3-S;n-C14:0-coenzyme A;Myristyl coenzyme A;Myristyl-CoA;Tetradecanethioic acid, S-ester with coenzyme A;Tetradecanoyl coenzyme A;n-Tetradecanoyl-CoA;HY-126833;NS00073565;CS-0107702;S-{(3S,5R,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} tetradecanethioate (non-preferred name);myristoyl-coenzyme tetraanion;myristoyl-CoA tetraanioni;tetradecanoyl-coenzyme A tetraanion;tetradecanoyl-CoA tetraanion;Tetradecanoyl-coenzyme A;CHEMBL1949899;SCHEMBL20267919;DTXSID00953340;{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetradecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid;Tetradecanoyl CoA;J-018375;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] tetradecanethioate;Coenzyme A, tetradecanoyl-;n-C14:0coenzyme A;

标识符

InChIKey:
DUAFKXOFBZQTQE-XVDJLSDJSA-N
Inchi:
1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30?,34-/m1/s1
SMILES:
S(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)C(CCCCCCCCCCCCC)=O

肉豆蔻酰辅酶A(3130-72-1)物化性质

实验特性

  • LogP : 5.62760
  • PSA : 395.13
  • 折射率 : 1.641
  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : 1.58 g/cm3

计算特性

  • 精确分子量 : 995.32452
  • 氢键供体数量 : 9
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 32
  • 同位素质量 : 977.314
  • 重原子数量 : 63
  • 复杂度 : 1590
  • 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) : 0.6
  • 拓扑分子极性表面积 : 389A^2

肉豆蔻酰辅酶A(3130-72-1)安全信息

肉豆蔻酰辅酶A(3130-72-1)推荐厂家 更多厂家(4)

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
上海瀚思化工有限公司 18939883912
021-34536277
顾经理 3003949364
询单
上海赛可锐生物科技有限公司 13003271654
021-58000709
赛可锐生物 3004122151
询单
江苏艾康生物医药研发有限公司 18795912720
025-66061636
杨情情 3004779232
询单

肉豆蔻酰辅酶A(3130-72-1)合成路线

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:
Effect of carbon chain length in acyl coenzyme A on the efficiency of enzymatic transformation of okadaic acid to 7-O-acyl okadaic acid
By Furumochi, Sachie et al, Bioorganic & Medicinal Chemistry Letters, 2016, 26(13), 2992-2996
合成路线:4 步
反应条件:
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:2 步
反应条件:
参考文献:
New Molecular Markers for Prostate Tumor Imaging: A Study on 2-Methylene Substituted Fatty Acids as New AMACR Inhibitors
By Morgenroth, Agnieszka et al, Chemistry - A European Journal, 2011, 10144-10150, S10144/1-S10144/32

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