60029-67-6 (2-(3,4-二羟基苯基)-5,7-二羟基铬-3-基β-D-吡喃葡萄糖基-(1->6)-[β-D-吡喃木糖基-(1->2)]-β-D-吡喃半乳糖苷,2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-galactopyranoside)

CAS号:
60029-67-6
中文名称:
2-(3,4-二羟基苯基)-5,7-二羟基铬-3-基β-D-吡喃葡萄糖基-(1->6)-[β-D-吡喃木糖基-(1->2)]-β-D-吡喃半乳糖苷
英文名称:
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-galactopyranoside
分子式:
C32H39O20
分子量:
743.640072107315

2-(3,4-二羟基苯基)-5,7-二羟基铬-3-基β-D-吡喃葡萄糖基-(1->6)-[β-D-吡喃木糖基-(1->2)]-β-D-吡喃半乳糖苷(60029-67-6)名称与标识符

名称

英文别名:
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-galactopyranoside;C08612;1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-[(O-beta-D-glucopyranosyl-(1-->6)-O-[beta-D-xylopyranosyl-(1-->2)]-beta-D-galactopyranosyl)oxy]-5,7-dihydroxy-;Q27103395;Cyanidin 3-glucopyranosyl-(1-->6)-[3-xylopyranosyl-(1-->2)]-galactopyranoside;AC1L9BFV;142561-98-6;(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;60029-67-6;Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside);DTXSID20331606;cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside);CHEBI:27898;

标识符

InChIKey:
RAHCBDLMLRVOBZ-KMLVFDMGSA-O
Inchi:
1S/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1/t16-,19-,20-,21+,22-,23+,24+,25+,26-,27-,29-,30-,31+,32-/m1/s1
SMILES:
O1[C@H]([C@@H]([C@H]([C@H]([C@H]1CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)OC1=CC2C(=CC(=CC=2[O+]=C1C1C=CC(=C(C=1)O)O)O)O

2-(3,4-二羟基苯基)-5,7-二羟基铬-3-基β-D-吡喃葡萄糖基-(1->6)-[β-D-吡喃木糖基-(1->2)]-β-D-吡喃半乳糖苷(60029-67-6)物化性质

计算特性

  • 精确分子量 : 743.20346863g/mol
  • 氢键供体数量 : 13
  • 氢键受体数量 : 19
  • 可旋转化学键数量 : 9
  • 同位素质量 : 743.20346863g/mol
  • 重原子数量 : 52
  • 复杂度 : 1140
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 14
  • 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
  • 拓扑分子极性表面积 : 319Ų