172787-73-4 (2-Hydroxyphytanoyl-CoA,Coenzyme A, S-(2-hydroxy-3,7,11,15-tetramethylhexadecanoate))

CAS号:
172787-73-4
中文名称:
2-Hydroxyphytanoyl-CoA
英文名称:
Coenzyme A, S-(2-hydroxy-3,7,11,15-tetramethylhexadecanoate)
分子式:
C41H74N7O18P3S
分子量:
1078.04865312576

2-Hydroxyphytanoyl-CoA(172787-73-4)名称与标识符

名称

英文别名:
[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-(2-hydroxy-3,7,11,15-tetramethyl-hexadecanoyl)sulfanylethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]-phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid;2-Hydroxyphytanoyl-CoA;S-{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} (3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanethioate (non-preferred name);Coenzyme A, S-(2-hydroxy-3,7,11,15-tetramethylhexadecanoate);[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-(2-hydroxy-3,7,11,15-tetram;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] (3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanethioate;172787-73-4;(3S)-2-hydroxyphytanoyl-CoA;(3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoyl-Coenzyme A;(3S)-2-hydroxyphytanoyl-Coenzyme A;(3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoyl-CoA;3(S)-2-hydroxyphytanoyl-CoA;3S2HPhy-CoA;3S2HPhy-Coenzyme A;LMFA07050185;{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid;2-Hydroxyphytanoyl-CoA; (Acyl-CoA); [M+H]+;;3(S)-2-hydroxyphytanoyl-Coenzyme A;

标识符

InChIKey:
WNVFJMYPVBOLKV-PJDIVXIPSA-N
Inchi:
1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26-,27-,28+,29-,32?,33-,34-,35?,39-/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(C([C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)=O

2-Hydroxyphytanoyl-CoA(172787-73-4)物化性质

实验特性

  • PSA : 383.86

计算特性

  • 精确分子量 : 1077.40282
  • 氢键供体数量 : 10
  • 氢键受体数量 : 23
  • 可旋转化学键数量 : 34
  • 同位素质量 : 1077.40239070g/mol
  • 重原子数量 : 70
  • 复杂度 : 1790
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 7
  • 不确定原子立构中心数量 : 2
  • 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) : 2.1
  • 拓扑分子极性表面积 : 409Ų