60322-02-3 ((N-Palmitoyldihydrosphingomyelin)

CAS号:
60322-02-3
英文名称:
N-Palmitoyldihydrosphingomyelin
分子式:
C39H81N2O6P
分子量:
705.044013738632

N-Palmitoyldihydrosphingomyelin(60322-02-3)名称与标识符

名称

英文别名:
{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid;60322-02-3;palmitoyl dihydrosphingomyelin;CHEBI:78647;3,5-Dioxa-8-aza-4-phosphatetracosan-1-aminium, 4-hydroxy-7-(1-hydroxyhexadecyl)-N,N,N-trimethyl-9-oxo-, inner salt, 4-oxide, (R-(R*,S*))-;N-palmitoyldihydroceramide-1-phosphocholine;SM d34:0;palmitoyl dihydrosphingomyelin (d18:0/16:0);SM(d18:0/16:0);LMSP03010004;YDC4Z8782F;C16DH Sphingomyelin;(2S,3R)-3-hydroxy-2-(palmitoylamino)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl 2-(trimethylazaniumyl)ethyl phosphate;Sphingomyelin (d18:0/16:0);(2-{[2-hexadecanamido-3-hydroxyoctadecyl phosphono]oxy}ethyl)trimethylazanium;SCHEMBL16027771;N-hexadecanoyldihydroceramide-1-phosphocholine;SM(34:0);SM(18:0/16:0);SM(d34:0);N-hexadecanoyl-sphinganine-1-phosphocholine;N-(hexadecanoyl)-sphinganine-1-phosphocholine;UNII-YDC4Z8782F;C16 dihydrosphingomyelin;N-Palmitoyldihydrosphingomyelin;N-hexadecanoylsphinganine-1-phosphocholine;Q27147890;N-palmitoylsphinganine-1-phosphocholine;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate;

标识符

InChIKey:
QHZIGNLCLJPLCU-QPPIDDCLSA-N
Inchi:
1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m0/s1
SMILES:
P(=O)([O-])(OCC[N+](C)(C)C)OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCC)=O

N-Palmitoyldihydrosphingomyelin(60322-02-3)物化性质

计算特性

  • 精确分子量 : 704.58322531Da
  • 氢键供体数量 : 2
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 37
  • 同位素质量 : 704.58322531Da
  • 重原子数量 : 48
  • 复杂度 : 755
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 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) : 12.8
  • 拓扑分子极性表面积 : 108Ų