53034-79-0 (Caffeoyl-CoA,Caffeoyl-CoA)

CAS号:
53034-79-0
中文名称:
Caffeoyl-CoA
英文名称:
Caffeoyl-CoA
分子式:
C30H42N7O19P3S
分子量:
929.676269054413

Caffeoyl-CoA(53034-79-0)名称与标识符

名称

英文别名:
Coenzyme A,S-[3-(3,4-dihydroxyphenyl)-2-propenoate];S-[2-[3-[[(2R)-4-[[[(2R,3R,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] ; Caffeoyl-CoA;Caffeoyl coenzyme A;Coenzyme A, S-[3-(3,4-dihydroxyphenyl)-2-propenoate];S-[2-[3-[[(2R)-4-[[[(2R,3R,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] (E)-TETRADEC-11-ENETHIOATE;Coenzyme A, S-(3-(3,4-dihydroxyphenyl)-2-propenoate);Caffeoyl-coenzyme A;53034-79-0;Coenzyme A, caffeoyl-;S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enethioate;Caffeoyl-CoA;Caffeoyl-Coenzym A;DA-71866;

标识符

InChIKey:
QHRGJMIMHCLHRG-GQCTYLIASA-N
Inchi:
1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b6-4+
SMILES:
S(C(/C=C/C1C=CC(=C(C=1)O)O)=O)CCNC(CCNC(C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(N2C=NC3C(N)=NC=NC2=3)O1)O)OP(=O)(O)O)O)=O)=O

Caffeoyl-CoA(53034-79-0)物化性质

实验特性

  • PSA : 404.09

计算特性

  • 精确分子量 : 929.14716
  • 氢键供体数量 : 11
  • 氢键受体数量 : 24
  • 可旋转化学键数量 : 22
  • 同位素质量 : 929.14690430g/mol
  • 重原子数量 : 60
  • 复杂度 : 1670
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 5
  • 确定化学键立构中心数量 : 1
  • 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 : 429Ų

Caffeoyl-CoA(53034-79-0)推荐厂家 更多厂家(12)

Caffeoyl-CoA(53034-79-0)合成路线

合成路线:4 步
反应条件:
参考文献:
Balancing the non-linear rosmarinic acid biosynthetic pathway by modular co-culture engineering
By Li, Zhenghong et al, Metabolic Engineering, 2019, 54, 1-11
合成路线:1 步
反应条件:
参考文献:
Combinatorial synthesis of flavonoids and 4-hydroxy-δ-lactones by plant-originated enzymes
By Mo, Ting et al, Youji Huaxue, 2015, 35(5), 1052-1059
合成路线:1 步
反应条件:
参考文献:
A standard reaction condition and a single HPLC separation system are sufficient for estimation of monolignol biosynthetic pathway enzyme activities
By Liu, Jie et al, Planta, 2012, 236(3), 879-885
合成路线:1 步
反应条件:
参考文献:
An Electron-bifurcating Caffeyl-CoA Reductase
By Bertsch, Johannes et al, Journal of Biological Chemistry, 2013, 288(16), 11304-11311
合成路线:1 步
反应条件:
参考文献:
Caffeoyl coenzyme A O-methyltransferase down-regulation is associated with modifications in lignin and cell-wall architecture in flax secondary xylem
By Day, Arnaud et al, Plant Physiology and Biochemistry (Issy-les-Moulineaux, 2009, 47(1), 9-19
合成路线:1 步
反应条件:
参考文献:
Facile enzymic synthesis of caffeoyl CoA
By Meng, Huabin and Campbell, Wilbur H., Phytochemistry, 1997, 44(4), 605-608
合成路线:2 步
反应条件:
参考文献:
Synthesis of S-phenyl p-hydroxythiocinnamates as precursors of S-CoA esters
By Duran, Elisabeth et al, Bulletin de la Societe Chimique de France, 1987, (1), 143-8

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