Chem
J-GLOBAL ID：200907081467266284   Nikkaji number：J912.784D

2-(Methylthio)chlorogenic acid

2-(メチルチオ)クロロゲン酸
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： C17H20O9S
Molecular formula furigana： C17-H20-O9-S
Molecular weight： 400.400
InChI： InChI=1S/C17H20O9S/c1-27-15-14(13(22)11(20)7-17(15,25)16(23)24)26-12(21)5-3-8-2-4-9(18)10(19)6-8/h2-6,11,13-15,18-20,22,25H,7H2,1H3,(H,23,24)/t11-,13-,14+,15?,17+/m1/s1
InChI key： VGQIBRZGYPFMAI-IILCGPCKSA-N
SMILES： CSC1[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)C[C@@]1(O)C(=O)O
Systematic name  (3)：
  • (1R)-2-(メチルチオ)-3β-[[3-(3,4-ジヒドロキシフェニル)-1-オキソ-2-プロペニル]オキシ]-1,4α,5α-トリヒドロキシシクロヘキサン-1β-カルボン酸
  • (1R,3S,4R,5R)-3-{[3-(3,4-ジヒドロキシフェニル)プロパ-2-エノイル]オキシ}-1,4,5-トリヒドロキシ-2-(メチルスルファニル)シクロヘキサン-1-カルボン酸
  • (1R,3S,4R,5R)-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxy-2-(methylsulfanyl)cyclohexane-1-carboxylic acid
Other name (3)：
  • 2-(メチルチオ)クロロゲン酸
  • 2-(Methylthio)chlorogenic acid
  • (1R)-2-(Methylthio)-3β-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4α,5α-trihydroxycyclohexane-1β-carboxylic acid
Thsaurus map：
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