Marvin 12270700552D 13 13 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 0.4126 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4289 1.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 7 1 0 0 0 0 5 3 1 0 0 0 0 4 5 2 0 0 0 0 10 5 1 0 0 0 0 6 4 1 0 0 0 0 2 6 2 0 0 0 0 8 7 1 0 0 0 0 9 7 2 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 11 2 0 0 0 0 M CHG 1 8 -1 M END > CHEBI:13719 > acetylsalicylate > A benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group. > 3 > acetylsalicylate > 2-(acetyloxy)benzoate > C9H7O4 > 179.14948 > 179.03498 > -1 > CC(=O)Oc1ccccc1C([O-])=O > InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1 > BSYNRYMUTXBXSQ-UHFFFAOYSA-M > 3906821 > 3906821 > CPD-524 $$$$