Dihydrophaseic acid 4-O-beta-D-glucoside
Dihydrophaseic acid 4-O-beta-D-glucoside · CAS 78914-56-4
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Dihydrophaseic acid 4-O-beta-D-glucoside
- CAS
- 78914-56-4
- CID
- 11988281
- IUPAC 名称
- (2Z,4E)-5-[(1R,3S,5R,8S)-8-hydroxy-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Dihydrophaseic acid 4-O-beta-D-glucoside
- CAS
- 78914-56-4
- CID
- 11988281
- IUPAC 名称
- (2Z,4E)-5-[(1R,3S,5R,8S)-8-hydroxy-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
分子属性
- 分子式
- C21H32O10
- 分子量
- 444.5 g/mol
- 精确质量
- 444.19954721 Da
- 单同位素质量
- 444.19954721 Da
- XLogP
- -0.7
- 极性表面积
- 166 Ų
- 氢键供体
- 6
- 氢键受体
- 10
- 可旋转键
- 6
- 重原子数
- 31
- 净电荷
- 0
- 结构复杂度
- 752
结构标识
- InChIKey
- UHHVHDDICOEBTQ-WTZDRGJSSA-N
- SMILES
- C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(C[C@@H](C[C@]1(OC2)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O
- InChI
- InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)/b5-4+,11-6-/t12-,13+,15+,16-,17+,18+,19+,20+,21-/m0/s1