HMDB0013211 RDKit 3D Alpha-Ketooctanoic acid 25 24 0 0 0 0 0 0 0 0999 V2000 -3.2645 -0.1751 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 -1.0277 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 -0.2194 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 0.8626 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 0.3037 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 -0.6365 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 0.0143 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 0.2551 1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 0.3726 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0031 0.1377 -0.9347 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 0.9748 1.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 0.3378 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0435 -0.8641 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 0.5120 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 -1.7540 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 -1.5871 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 0.1576 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 -0.9227 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 1.6038 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 1.4220 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 1.0796 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -0.2919 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9173 -0.9834 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 -1.5602 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 1.9885 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 11 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 15 1 0 2 16 1 0 3 17 1 0 3 18 1 0 4 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 6 23 1 0 6 24 1 0 11 25 1 0 M END