13080-39-2 (1'-O-(E-4-香豆酰基)-β-吡喃葡萄糖,1'-O-(E-4-coumaroyl)-beta-glucopyranose)

CAS号:
13080-39-2
中文名称:
1'-O-(E-4-香豆酰基)-β-吡喃葡萄糖
英文名称:
1'-O-(E-4-coumaroyl)-beta-glucopyranose
分子式:
C15H18O8
分子量:
326.298625469208

1'-O-(E-4-香豆酰基)-β-吡喃葡萄糖(13080-39-2)名称与标识符

名称

英文别名:
1'-O-(E-4-coumaroyl)-beta-glucopyranose;1-O-(E)-p-coumaroyl-beta-D-glucopyranose;1-[3-(4-hydroxyphenyl)-2-propenoate]-beta-D-glucopyranoside;beta-D-glucopyranosyl 1-[3-(4-hydroxyphenyl)-2-propenoate];beta-glucosyl ester of p-coumaric acid;trans-p-coumaric acid-9-O-beta-D-glucopyranoside;trans-p-coumaroyl-beta-D-glucopyranoside;1-[3-(4-hydroxyphenyl)-2-propenoate]-β-D-glucopyranoside;7139-64-2;(-)-trans-p-Coumaroyl beta-D-glucopyranoside;trans-p-Coumaroyl beta-D-glucopyranoside;Q27139663;1-O-(4-Coumaroyl)-beta-D-glucose;p-Coumaroyl-b-D-glucose;1-O-p-Coumaroyl-;CHEMBL464612;SCHEMBL20959521;MC71950;1-O-(4-hydroxycinnamoyl)-beta-D-glucose;beta-D-Glucopyranose, 1-(3-(4-hydroxyphenyl)-2-propenoate);FS-8557;A-D-glucose;p-coumaroyl-beta-D-glucose;HY-W411439;CS-0523837;NCGC00180595-01;1-O-(trans-4-coumaroyl)-beta-D-glucose;p-coumaroyl glucose;(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (E)-3-(4-hydroxyphenyl)acrylate;13080-39-2;1-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranose;1-O-(4-coumaroyl)-beta-D-glucoside;ACon1_001353;1-O-(4-coumaroyl)-beta-glucose;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate;1-O-(4-Hydroxycinnamoyl)-b-D-glucose;1-O-(4-Coumaroyl)-b-D-glucose;CHEBI:71498;

标识符

InChIKey:
DSNCQKUYZOSARM-ZZXKWVIFSA-N
Inchi:
1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+
SMILES:
OCC1C(O)C(O)C(O)C(OC(/C=C/C2C=CC(O)=CC=2)=O)O1

1'-O-(E-4-香豆酰基)-β-吡喃葡萄糖(13080-39-2)物化性质

计算特性

  • 精确分子量 : 326.10016753Da
  • 氢键供体数量 : 5
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 5
  • 同位素质量 : 326.10016753Da
  • 重原子数量 : 23
  • 复杂度 : 418
  • 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 : 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) : -0.555
  • 拓扑分子极性表面积 : 137Ų