6244-91-3 (3-Methylbutyryl-CoA,Coenzyme A, S-(3-methylbutanoate))

CAS号:
6244-91-3
中文名称:
3-Methylbutyryl-CoA
英文名称:
Coenzyme A, S-(3-methylbutanoate)
分子式:
C26H44N7O17P3S
分子量:
851.650547981262

3-Methylbutyryl-CoA(6244-91-3)名称与标识符

名称

英文别名:
Coenzyme A,S-(3-methylbutanoate);isovaleryl coenzyme a lithium salt hydrate;3-methylbutanoyl-CoA;3-methylbutyryl-CoA;Isovaleryl-CoA;isovaleryl-coenzyme A;S-Isovaleryl-coenzym-A;S-isovaleryl-coenzyme-A; Isovaleryl-CoA ; Isovaleryl coenzyme A; 3-Methylbutyryl-CoA;Coenzyme A, S-isovalerate (8CI);Coenzyme A, S-(3-methylbutanoate);Coenzyme A, isovaleryl-;S-(3-Methylbutanoate;UYVZIWWBJMYRCD-ZMHDXICWSA-N;CHEBI:15487;S-(3-Methylbutanoic acid;S-(3-methylbutanoate) coenzyme A;Isovaleryl coenzyme A;DTXSID50978008;beta-Methylbutyryl-CoA;3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate};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-methylbutanethioate;Q3066403;C02939;beta-methylbutanoyl-CoA;6244-91-3;beta-methylbutyryl-coenzyme A;3-methylbutyryl-coenzyme A;SCHEMBL850285;S-isovalerate Coenzyme A;IVC;beta-methylbutanoyl-coenzyme A;LMFA07050336;Isovaleryl CoA;'Isovaleryl-coenzyme A';3-Methylbutanoyl-Coenzyme A;S-isovalerate CoA;S-{(3S,5S,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} 3-methylbutanethioate (non-preferred name);3-methylbutanoyl-CoA(4-);isopentanoyl-coenzyme A(4-);isovaleryl-CoA tetraanion;isovaleryl-coenzyme A(4-);isopentanoyl-CoA(4-);3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-2,2-dimethyl-4-((3-((2-((3-methylbutanoyl)sulfanyl)ethyl)amino)-3-oxopropyl)amino)-4-oxobutyl) dihydrogen diphosphate);b-Methylbutyryl-coenzyme A;b-Methylbutanoyl-CoA;b-Methylbutyryl-CoA;(2R)-4-(((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethyl-N-(2-((2-((3-methylbutanoyl)sulfanyl)ethyl)-C-hydroxycarbonimidoyl)ethyl)butanimidic acid;(2r)-4-(((((2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl)methoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethyl-n-(2-((2-((3-methylbutanoyl)sulfanyl)ethyl)-c-hydroxycarbonimidoyl)ethyl)butanimidic acid;b-Methylbutanoyl-coenzyme A;iso-valeryl-CoA;(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-methylbutanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid;ISOVALERYL COENZYME A LITHIUM SALT HYDRA;CS-1100339;HY-164093;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-methylbutanethioate;(2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(3-methylbutanoyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid;S-(3-methylbutanoyl)-coenzyme A;

标识符

InChIKey:
UYVZIWWBJMYRCD-ZMHDXICWSA-N
Inchi:
1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
SMILES:
S(C(CC(C)C)=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

3-Methylbutyryl-CoA(6244-91-3)物化性质

实验特性

  • LogP : -0.42460
  • PSA : 477.28000
  • 折射率 : 1.693
  • 密度 : 1.8

计算特性

  • 精确分子量 : 915.15200
  • 氢键供体数量 : 9
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 22
  • 同位素质量 : 851.173
  • 重原子数量 : 54
  • 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) : _4.3
  • 拓扑分子极性表面积 : 389Ų

3-Methylbutyryl-CoA(6244-91-3)推荐厂家 更多厂家(3)

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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上海瀚思化工有限公司 18939883912
021-34536277
顾经理 3003949364
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上海麦克林生化科技股份有限公司 15221275939
021-50706066
沈经理 269348414
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3-Methylbutyryl-CoA(6244-91-3)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 3-sulfinopropionyl coenzyme A (CoA) desulfinases within the acyl-CoA dehydrogenase superfamily
By Schuermann, Marc et al, Journal of Bacteriology, 2014, 882-893, 13 pp.