21973-56-8 (芝麻菜苷,b-D-Glucopyranose, 1-thio-,1-[5-(methylthio)-N-(sulfooxy)pentanimidate])

CAS号:
21973-56-8
中文名称:
芝麻菜苷
英文名称:
b-D-Glucopyranose, 1-thio-,1-[5-(methylthio)-N-(sulfooxy)pentanimidate]
分子式:
C12H23NO9S3
分子量:
421.507320642471

芝麻菜苷(21973-56-8)名称与标识符

名称

中文别名:
芝麻菜苷;
英文别名:
b-D-Glucopyranose, 1-thio-,1-[5-(methylthio)-N-(sulfooxy)pentanimidate];GLUCOERUCIN(P);GLUCOERUCIN(RG);[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfanyl-N-sulfooxypentanimidothioate;4-methylthiobutyl glucosinolate;EINECS 244-689-8;Glucoerucin;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 5-methylsulfanyl-N-sulfooxy-pentanimidothioate;NS00094470;DTXSID50944561;1-S-[5-(Methylsulfanyl)-N-(sulfooxy)pentanimidoyl]-1-thiohexopyranose;C08409;21973-56-8;Glucoerucin (4-Methylthiobutyl-GS);[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfanyl-N-sulfooxypentanimidothioate;N2XE2B8FYY;1-Thio-beta-D-glucopyranose 1-(5-(methylthio)-N-(sulphooxy)valerimidate);1-thio-beta-D-glucopyranose 1-[5-(methylthio)-N-(sulphooxy)valerimidate];UNII-N2XE2B8FYY;5-(methylthio)-N-sulfoxy-thiovalerimidic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester;CCRIS 9054;1-S-[(1Z)-5-(methylsulfanyl)-N-(sulfooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose;SCHEMBL887089;1-Thio-b-D-glucopyranose 1-[5-(methylthio)-N-(sulfooxy)pentanimidate], 9CI;CHEBI:79325;(E)-5-(methylthio)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-ylthio)pentylideneaminooxysulfonic acid;4-Methylthiobutylglucosinolate potassium salt;

标识符

InChIKey:
GKUMMDFLKGFCKH-URYVQPGZSA-N
Inchi:
1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1
SMILES:
S(C(CCCCSC)=NOS(=O)(=O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

芝麻菜苷(21973-56-8)物化性质

实验特性

  • LogP : -0.38840
  • PSA : 233.04000
  • 折射率 : 1.645
  • 沸点 : °Cat760mmHg
  • 闪点 : °C

计算特性

  • 精确分子量 : 437.04800
  • 氢键供体数量 : 5
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 10
  • 同位素质量 : 421.053
  • 重原子数量 : 25
  • 复杂度 : 524
  • 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) : -0.5
  • 拓扑分子极性表面积 : 225A^2