Chem
J-GLOBAL ID：200907095196799142   Nikkaji number：J2.740.499E

2-O-Caffeoylglucarate

2-O-カフェオイルグルカル酸
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： C15H16O11
Molecular formula furigana： C15-H16-O11
Molecular weight： 372.282
InChI： InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/t10-,11-,12-,13+/m0/s1
InChI key： OMIXKOJEIRRAJW-ZDEQEGDKSA-N
SMILES： O[C@@H]([C@H](O)[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O)[C@H](O)C(=O)O
Systematic name  (3)：
  • 2-O-[3-(3,4-ジヒドロキシフェニル)プロペノイル]D-グルカル酸
  • (2R,3S,4S,5S)-2-{[3-(3,4-ジヒドロキシフェニル)プロパ-2-エノイル]オキシ}-3,4,5-トリヒドロキシヘキサン二酸
  • (2R,3S,4S,5S)-2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxyhexanedioic acid
Other name (3)：
  • 2-O-[3-(3,4-Dihydroxyphenyl)propenoyl]D-glucaric acid
  • 2-O-Caffeoylglucarate
  • 2-O-カフェオイルグルカル酸
KEGG COMPOUND： C03062
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