Acetaminophen-mercapturate-conjugate/N-acetyl-cysteine-acetaminophen

Properties Image MNX_ID MNXM744792 reference biggM:meracmp formula C13H16N2O5S global charge 0 mol weight 312.347 InChIKey DWMCIRCEXKLKHA-UHFFFAOYSA-N InChI InChI=1S/C13H16N2O5S/c1-7(16)14-10-4-3-9(18)5-12(10)21-6-11(13(19)20)15-8(2)17/h3-5,11,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20) SMILES CC(=O)NC1=CC=C(O)C=C1SCC(NC(C)=O)C(=O)O MNX internals InChI (mnx) InChI=1/C13H16N2O5S/c1-7(16)14-10-4-3-9(18)5-12(10)21-6-11(13(19)20)15-8(2)17/h3-5,11,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/t11? SMILES (mnx) [CH3:1][C:7](=[N:14][C:10]1=[C:12]([S:21][CH2:6][CH:11]([C:13](=[O:19])[OH:20])[N:15]=[C:8]([CH3:2])[OH:17])[CH:5]=[C:9]([OH:18])[CH:3]=[CH:4]1)[OH:16]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 4