delphinidin 3-O-[2-O-(2-(trans-caffeoyl)-β-D-glucopyranosyl)-6-O-(malonyl)-β-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-β-D-glucopyranoside]-3'-O-[β-D-glucuronopyranoside]

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• 英文名称: delphinidin 3-O-[2-O-(2-(trans-caffeoyl)-β-D-glucopyranosyl)-6-O-(malonyl)-β-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-β-D-glucopyranoside]-3'-O-[β-D-glucuronopyranoside]
• 英文别名: anemone blue anthocyanin 2；(2S,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-7-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• 化学式: C₆₀H₆₃O₃₇
• 分子量: 1376.14
• InChiKey: RXADHNKAOTUHDK-ORUAOTANSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  -3.67
• 重原子数：
  97
• 可旋转键数：
  25
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  593
• 氢给体数：
  20
• 氢受体数：
  36

反应信息

• 作为反应物：
  描述：

  delphinidin 3-O-[2-O-(2-(trans-caffeoyl)-β-D-glucopyranosyl)-6-O-(malonyl)-β-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-β-D-glucopyranoside]-3'-O-[β-D-glucuronopyranoside] 生成 丙二酸 、 TRANS-咖啡酸
  参考文献：
  名称：

  Acylated anthocyanins from the blue-violet flowers of Anemone coronaria

  摘要：

  Five polyacylated anthocyanins were isolated from blue-violet flowers of Anemone coronaria 'St. Brigid'. They were identified as delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside], and its demalonylated form, delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O-tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside], and its cyanidin analog as well as delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O(tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0031-9422(02)00097-3

文献信息

• Acylated anthocyanins from the blue-violet flowers of Anemone coronaria
  作者：Norio Saito、Kenjiro Toki、Hidekazu Moriyama、Atsushi Shigihara、Toshio Honda

  DOI：10.1016/s0031-9422(02)00097-3

  日期：2002.6

  Five polyacylated anthocyanins were isolated from blue-violet flowers of Anemone coronaria 'St. Brigid'. They were identified as delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside], and its demalonylated form, delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O-tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside], and its cyanidin analog as well as delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O(tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]. (C) 2002 Elsevier Science Ltd. All rights reserved.