2-S-Glutathionylcaffeic Acid
[CAS# 100045-68-9]

Identification

• Name: 2-S-Glutathionylcaffeic Acid
• Synonyms: 2-Amino-5-[[2-(Carboxymethylamino)-1-[[2,3-Dihydroxy-6-[(E)-3-Hydroxy-3-Oxo-Prop-1-Enyl]Phenyl]Sulfanylmethyl]-2-Oxo-Ethyl]Amino]-5-Oxo-Pentanoic Acid; 2-Amino-5-[[2-(Carboxymethylamino)-1-[[[2,3-Dihydroxy-6-[(E)-3-Hydroxy-3-Oxoprop-1-Enyl]Phenyl]Thio]Methyl]-2-Oxoethyl]Amino]-5-Oxopentanoic Acid; (E)-3-[2-[[2-[(4-Amino-5-Hydroxy-5-Keto-Pentanoyl)Amino]-3-(Carboxymethylamino)-3-Keto-Propyl]Thio]-3,4-Dihydroxy-Phenyl]Acrylic Acid
• Molecular Formula: C₁₉H₂₃N₃O₁₀S
• Molecular Weight: 485.46
• CAS Registry Number: 100045-68-9
• SMILES: C1=CC(=C(O)C(=C1\C=C\C(=O)O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)O
• InChI: 1S/C19H23N3O10S/c20-10(19(31)32)3-5-13(24)22-11(18(30)21-7-15(27)28)8-33-17-9(2-6-14(25)26)1-4-12(23)16(17)29/h1-2,4,6,10-11,23,29H,3,5,7-8,20H2,(H,21,30)(H,22,24)(H,25,26)(H,27,28)(H,31,32)/b6-2+
• InChIKey: ILYQAUGSZQOWCA-QHHAFSJGSA-N