Chem
J-GLOBAL ID：200907049239119653   Nikkaji number：J912.785B

5-(Methylthio)chlorogenic acid

5-(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/c1-27-17(25)8-16(24,15(22)23)7-12(14(17)21)26-13(20)5-3-9-2-4-10(18)11(19)6-9/h2-6,12,14,18-19,21,24-25H,7-8H2,1H3,(H,22,23)/t12-,14+,16-,17+/m1/s1
InChI key： KXMBKWYFQZBVOQ-UOJCXKCYSA-N
SMILES： CS[C@@]1(O)C[C@](O)(C[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H]1O)C(=O)O
Systematic name  (3)：
  • (1R)-5-(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,4S,5R)-5-{[3-(3,4-ジヒドロキシフェニル)プロパ-2-エノイル]オキシ}-1,3,4-トリヒドロキシ-3-(メチルスルファニル)シクロヘキサン-1-カルボン酸
  • (1R,3S,4S,5R)-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,4-trihydroxy-3-(methylsulfanyl)cyclohexane-1-carboxylic acid
Other name (3)：
  • 5-(メチルチオ)クロロゲン酸
  • 5-(Methylthio)chlorogenic acid
  • (1R)-5-(Methylthio)-3β-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4α,5α-trihydroxycyclohexane-1β-carboxylic acid
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