Ketcher 08041614002D 1 1.00000 0.00000 0 15 15 0 0 0 999 V2000 13.6992 -5.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8331 -4.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5652 -3.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5652 -4.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6992 -3.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8331 -3.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4312 -5.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2972 -4.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2972 -3.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1632 -5.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4312 -6.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9672 -3.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2351 -3.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1011 -3.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1011 -4.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 4 3 1 0 0 0 1 4 2 0 0 0 7 4 1 0 0 0 5 3 2 0 0 0 2 6 2 0 0 0 6 5 1 0 0 0 12 6 1 0 0 0 8 7 1 0 0 0 11 7 1 0 0 0 9 8 2 0 0 0 10 8 1 0 0 0 12 14 1 0 0 0 14 13 1 0 0 0 14 15 1 0 0 0 M CHG 1 10 -1 M END > CHEBI:132922 > ibuprofen(1-) > A monocarboxylic acid anion that is the conjugate base of ibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3. > 3 > ibuprofen anion; ibuprofen > 2-[4-(2-methylpropyl)phenyl]propanoate > C13H17O2 > 205.273 > 205.12340 > -1 > C=1C=C(C=CC1C(C(=O)[O-])C)CC(C)C > InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1 > HEFNNWSXXWATRW-UHFFFAOYSA-M > 4784081 $$$$