11094-59-0 (二十二碳六烯酸甘油三酯,Docosahexaenoic acid,1,1',1''-(1,2,3-propanetriyl) ester)

CAS号:
11094-59-0
中文名称:
二十二碳六烯酸甘油三酯
英文名称:
Docosahexaenoic acid,1,1',1''-(1,2,3-propanetriyl) ester
分子式:
C69H98O6
分子量:
1023.51284170151

二十二碳六烯酸甘油三酯(11094-59-0)名称与标识符

名称

中文别名:
二十二碳六烯酸甘油三酯(CIS-4,7,10,13,16,19);DHA甘油三酯(4,7,10,13,16,19-全顺);二十二碳六烯酸甘油三酯;DHA三甘油酯;二十二碳六烯酸甘油三酯(顺-4,7,10,13,16,19);
英文别名:
Docosahexaenoic acid,1,1',1''-(1,2,3-propanetriyl) ester;Cis-4,7,10,13,16,19Tridocosahexaenoin;TRIDOCOSAHEXAENOIN;Docosahexaenoic acid 1,2,3-propanetriyl ester;DTXSID6042656;All-cis-4,7,10,13,16,19-docosahexaenoic acid (22:6)esterified to glycerol;UNII-679339435D;CS-0138602;TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z));TAG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z));1,2,3-tri-docosahexaenoyl-glycerol;679339435D;2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;Glyceryl tridocosahexaenoate;Q27264102;propane-1,2,3-triyl (4Z,7Z,10Z,13Z,16Z,19Z,4'Z,7'Z,10'Z,13'Z,16'Z,19'Z,4''Z,7''Z,10''Z,13''Z,16''Z,19''Z)tris-docosa-4,7,10,13,16,19-hexaenoate;(4Z,4'Z,4''Z,7Z,7'Z,7''Z,10Z,10'Z,10''Z,13Z,13'Z,13''Z,16Z,16'Z,16''Z,19Z,19'Z,19''Z)-Propane-1,2,3-triyl tris(docosa-4,7,10,13,16,19-hexaenoate);4,7,10,13,16,19-Docosahexaenoic acid, 1,2,3-propanetriyl ester, (4Z,4'Z,4''Z,7Z,7'Z,7''Z,10Z,10'Z,10''Z,13Z,13'Z,13''Z,16Z,16'Z,16''Z,19Z,19'Z,19''z)-;CHEBI:147311;11094-59-0;1,2,3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol;TAG(22:6n3/22:6n3/22:6n3);1,2,3-tri-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol;Tridocosahexaenoylglycerol;1,2,3-tricervonoylglycerol;HY-N7862;Glycerol Tridocosahexaenoyl;tridocosahexaenoin C22:6;Docosahexaenoic acid, 1,2,3-propanetriyl ester;starbld0028938;4,7,10,13,16,19-Docosahexaenoic acid, 1,2,3-propanetriyl ester, (all-z)-;4,7,10,13,16,19-Docosahexaenoic acid, 1,1',1''-(1,2,3-propanetriyl) ester, (4Z,4'Z,4''Z,7Z,7'Z,7''Z,10Z,10'Z,10''Z,13Z,13'Z,13''Z,16Z,16'Z,16''Z,19Z,19'Z,19''z)-;124596-98-1;LMGL03012611;DHA 85TG; DHA Oil; EPAX 0525TG; Meganol D; (all-Z)-4,7,10,13,16,19-Docosahexaenoic Acid 1,2,3-Propanetriyl Ester;CS-0645784;SOFMPBOQLPVEQZ-LBUXZKOBSA-N;(4Z,4'Z,4''Z,7Z,7'Z,7''Z,10Z,10'Z,10''Z,13Z,13'Z,13''Z,16Z,16'Z,16''Z,19Z,19'Z,19''Z)-4,7,10,13,16,19-docosahexaenoic acid, 1,1',1''-(1,2,3-propanetriyl) ester;HY-N11286;

标识符

InChIKey:
SOFMPBOQLPVEQZ-LBUXZKOBSA-N
Inchi:
1S/C69H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,43-48,52-57,66H,4-6,13-15,22-24,31-33,40-42,49-51,58-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-,55-52-,56-53-,57-54-
SMILES:
O(C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)C(COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

二十二碳六烯酸甘油三酯(11094-59-0)物化性质

实验特性

  • LogP : 19.41830
  • PSA : 78.90000

计算特性

  • 精确分子量 : 1022.74000
  • 氢键供体数量 : 0
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 50
  • 同位素质量 : 1022.73634084g/mol
  • 重原子数量 : 75
  • 复杂度 : 1850
  • 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 : 0
  • 确定化学键立构中心数量 : 18
  • 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) : 19.2
  • 拓扑分子极性表面积 : 78.9Ų

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