Chem
J-GLOBAL ID：200907095741597790   Nikkaji number：J912.786K

2,5-Bis(methylthio)chlorogenic acid

2,5-ビス(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： C18H22O9S2
Molecular formula furigana： C18-H22-O9-S2
Molecular weight： 446.490
InChI： InChI=1S/C18H22O9S2/c1-28-15-13(14(22)18(26,29-2)8-17(15,25)16(23)24)27-12(21)6-4-9-3-5-10(19)11(20)7-9/h3-7,13-15,19-20,22,25-26H,8H2,1-2H3,(H,23,24)/t13-,14-,15?,17-,18-/m0/s1
InChI key： AFSOUXRGJYBCNU-PGSBKLCVSA-N
SMILES： CSC1[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@](O)(C[C@@]1(O)C(=O)O)SC
Systematic name  (3)：
  • (1R)-2,5-ビス(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,5S)-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-2,5-ビス(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,5S)-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxy-2,5-bis(methylsulfanyl)cyclohexane-1-carboxylic acid
Other name (3)：
  • 2,5-ビス(メチルチオ)クロロゲン酸
  • 2,5-Bis(methylthio)chlorogenic acid
  • (1R)-2,5-Bis(methylthio)-3β-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4α,5α-trihydroxycyclohexane-1β-carboxylic acid
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