610283-69-7 ((Eriocitrin (Mixture of Diastereomers))

CAS号:
610283-69-7
英文名称:
Eriocitrin (Mixture of Diastereomers)
分子式:
C27H32O15
分子量:
596.533989906311

Eriocitrin (Mixture of Diastereomers)(610283-69-7)名称与标识符

名称

英文别名:
4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5-hydroxy-;MFCD00017472;(S)-3',4',5,7-Tetrahydroxyflavanone-7-[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside];SCHEMBL750973;NCGC00180518-01;starbld0000722;MFCD28016053;2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one;F17711;610283-69-7;2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one;Q-100132;AKOS040739915;(3S)-3-(3,4-dihydroxyphenyl)-8-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one;2-(3,4-dihydroxyphenyl)-5-hydroxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)chroman-4-one;Compound NP-002999;ACon1_001426;13463-28-0;

标识符

MDL:
MFCD00017472
InChIKey:
OMQADRGFMLGFJF-GDRLQRQZSA-N
Inchi:
1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16?,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
SMILES:
C1(C2=CC=C(O)C(O)=C2)OC2=CC(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C2C(=O)C1

Eriocitrin (Mixture of Diastereomers)(610283-69-7)物化性质

实验特性

  • 沸点 : 956.9±65.0 °C(Predicted)
  • 酸度系数(pKa) : 7.15±0.40(Predicted)
  • 密度 : 1.73±0.1 g/cm3(Predicted)

计算特性

  • 精确分子量 : 596.17412031g/mol
  • 氢键供体数量 : 9
  • 氢键受体数量 : 15
  • 可旋转化学键数量 : 6
  • 同位素质量 : 596.17412031g/mol
  • 重原子数量 : 42
  • 复杂度 : 924
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 10
  • 不确定原子立构中心数量 : 1
  • 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) : -1.4
  • 拓扑分子极性表面积 : 245Ų