1194723-63-1 ((Picein)

结构式:
CAS号:
1194723-63-1
英文名称:
Picein
分子式:
C14H18O7
分子量:
298.288525104523

Picein(1194723-63-1)名称与标识符

名称

英文别名:
Picein;CHEMBL1512620;SMR001397077;HMS2192O04;p-Hydroxyacetophenone-D-glucoside;1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone;Salicinerein;1-[4-(beta-D-glucopyranosyloxy)phenyl]ethan-1-one;Ethanone, 1-[4-(.beta.-D-glucopyranosyloxy)phenyl]-;GOZCEKPKECLKNO-RKQHYHRCSA-N;L-picein;4-Acetylphenyl beta -D-Glucopyranoside;1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]ethanone;p-(acetylphenyl)-beta-D-glucopyranoside;NCGC00247461-01;Piceoside;1-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one;NCGC00247461-02;HY-N8698;4-Acetylphenyl-b-D-glucopyranoside;1-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)phenyl)ethanone;UNII-2H3ACT49CQ;Picein, analytical standard;4-ACETYLPHENYL BETA-D-GLUCOPYRANOSIDE;EINECS 208-473-7;ETHANONE, 1-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-;DTXSID201031535;MFCD00016916;CS-0148944;2H3ACT49CQ;SCHEMBL467772;Salinigrin;Ameliaroside;Piccin;PICEIN [MI];530-14-3;CHEBI:8199;1-(4-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)ethanone;1194723-63-1;4-Acetylphenyl ?-D-Glucopyranoside;A829354;4-ACETYLPHENYL .BETA.-D-GLUCOPYRANOSIDE;Ethanone, 1-(4-(beta-D-glucopyranosyloxy)phenyl)-;1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]ethanone;1-[4-(beta-D-Glucopyranosyloxy)phenyl]ethanone;W-203003;p-Acetylphenyl-.beta.-D-glucoside;1192351-89-5;1-(4-(beta-D-Glucopyranosyloxy)phenyl)ethan-1-one;Q7190609;MLS002472970;

标识符

InChIKey:
GOZCEKPKECLKNO-RKQHYHRCSA-N
Inchi:
1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
SMILES:
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)OC1C=CC(C(C)=O)=CC=1

Picein(1194723-63-1)物化性质

计算特性

  • 精确分子量 : 298.10525291g/mol
  • 氢键供体数量 : 4
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 4
  • 同位素质量 : 298.10525291g/mol
  • 重原子数量 : 21
  • 复杂度 : 353
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 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) : -0.7
  • 拓扑分子极性表面积 : 116Ų