Marvin 05140822022D 9 8 0 0 0 0 999 V2000 -2.1434 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 4 1 0 0 0 0 7 9 2 0 0 0 0 M END > CHEBI:28422 > 3-oxohexanoic acid > 3 > CHEBI:1640; CHEBI:20171 > 3-Oxohexanoic acid; 3-Oxohexanoate > 3-oxohexanoic acid > C6H10O3 > 130.14180 > 130.06299 > 0 > CCCC(=O)CC(O)=O > InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9) > BDCLDNALSPBWPQ-UHFFFAOYSA-N > C02122 > LMFA01060008 $$$$