HMDB0000689 RDKit 3D Isocaproic acid 20 19 0 0 0 0 0 0 0 0999 V2000 -1.2393 1.0867 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 -0.3588 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 -0.8999 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -0.4106 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 0.1691 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 0.1689 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -0.2749 1.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 0.6436 0.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 1.2109 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5062 1.3082 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 1.7664 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 -0.9149 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8613 -1.4190 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 -1.6642 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9893 -0.1484 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 0.2354 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 -1.4530 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1406 1.2020 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 -0.4423 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 0.1949 -0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 8 20 1 0 M END