Chem
J-GLOBAL ID:200907005283896430   Nikkaji number:J2.441.052H

4-O-(4-Carboxy-3-hydroxy-3-methylbutanoyl)-3,5-di-O-caffeoylquinic acid

4-O-(4-カルボキシ-3-ヒドロキシ-3-メチルブタノイル)-3,5-ジ-O-カフェオイルキナ酸
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C31H32O16
Molecular formula furigana: C31-H32-O16
Molecular weight: 660.581
InChI: InChI=1S/C31H32O16/c1-30(43,14-24(36)37)15-27(40)47-28-22(45-25(38)8-4-16-2-6-18(32)20(34)10-16)12-31(44,29(41)42)13-23(28)46-26(39)9-5-17-3-7-19(33)21(35)11-17/h2-11,22-23,28,32-35,43-44H,12-15H2,1H3,(H,36,37)(H,41,42)/t22-,23-,28?,30?,31-/m1/s1
InChI key: OOGPWQHGQYUIAW-AVRYJTODSA-N
SMILES: CC(O)(CC(=O)O)CC(=O)OC1[C@@H](C[C@](O)(C[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O)OC(=O)C=Cc1ccc(O)c(O)c1
Systematic name  (3):
  • 3β,5α-ビス[3-(3,4-ジヒドロキシフェニル)プロペノイルオキシ]-4α-(4-カルボキシ-3-ヒドロキシ-3-メチルブタノイルオキシ)-1α-ヒドロキシシクロヘキサンカルボン酸
  • (3R,5R)-4-[(4-カルボキシ-3-ヒドロキシ-3-メチルブタノイル)オキシ]-3,5-ビス({[3-(3,4-ジヒドロキシフェニル)プロパ-2-エノイル]オキシ})-1-ヒドロキシシクロヘキサン-1-カルボン酸
  • (3R,5R)-4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]-3,5-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid
Other name (3):
  • 3β,5α-Bis[3-(3,4-dihydroxyphenyl)propenoyloxy]-4α-(4-carboxy-3-hydroxy-3-methylbutanoyloxy)-1α-hydroxycyclohexanecarboxylic acid
  • 4-O-(4-カルボキシ-3-ヒドロキシ-3-メチルブタノイル)-3,5-ジ-O-カフェオイルキナ酸
  • 4-O-(4-Carboxy-3-hydroxy-3-methylbutanoyl)-3,5-di-O-caffeoylquinic acid
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