13131-49-2 (Formyl CoA,Coenzyme A, S-formate)

CAS号:
13131-49-2
中文名称:
Formyl CoA
英文名称:
Coenzyme A, S-formate
分子式:
C22H36N7O17P3S
分子量:
795.544226646423

Formyl CoA(13131-49-2)名称与标识符

名称

中文别名:
甲酰基辅酶A;
英文别名:
Coenzyme A, S-formate;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] me;Formyl-CoA;formyl-coenzyme A;S-{(9R)-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} thioformate (non-preferred name);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] methanethioate; Formyl coenzyme A;Formyl CoA;C22H36N7O17P3S;Formyl-coenzyme A; (Acyl-CoA); [M+H]+;;9-{5-O-[{[{4-[(3-{[2-(Formylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine;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) methanethioate;Q27098077;DTXSID90927156;C00798;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] methanethioate;3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(formylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate);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} Thioformate;CHEBI:15522;FYN;13131-49-2;C22-H36-N7-O17-P3-S;Formyl coenzyme A;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} thioformate (non-preferred name);

标识符

InChIKey:
SXMOKYXNAPLNCW-GORZOVPNSA-N
Inchi:
1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17+,21-/m1/s1
SMILES:
S(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

Formyl CoA(13131-49-2)物化性质

实验特性

  • 折射率 : 1.726
  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : 1.93

计算特性

  • 精确分子量 : 795.11
  • 氢键供体数量 : 9
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 20
  • 同位素质量 : 795.11
  • 重原子数量 : 50
  • 复杂度 : 1330
  • 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) : _5.6
  • 拓扑分子极性表面积 : 389Ų

Formyl CoA(13131-49-2)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

Formyl CoA(13131-49-2)合成路线

合成路线:2 步
反应条件:
参考文献:
Kinetic and mechanistic characterization of the formyl-CoA transferase from Oxalobacter formigenes
By Jonsson, Stefan et al, Journal of Biological Chemistry, 2004, 279(34), 36003-36012

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