HMDB0039059 RDKit 3D (R)-Heraclenol 2'-(3-methylbutanoate) 52 54 0 0 0 0 0 0 0 0999 V2000 5.1849 0.7133 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2795 0.2191 -1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 -1.1970 -1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 0.4126 -2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 -0.3309 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 -1.5485 -1.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 0.2421 -0.5617 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 -0.4706 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 -0.0063 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 -0.7182 0.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7773 -0.3239 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 -0.9030 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 -1.8501 -1.9386 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 -2.0834 -2.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1514 -1.2607 -2.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7387 -0.5207 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3635 0.4635 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7340 1.0757 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3549 2.0586 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 2.6109 2.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3843 2.1804 2.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 2.6396 3.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8219 1.2256 1.7007 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 0.6553 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -0.5611 1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 0.7196 2.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1211 -1.5173 2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 -1.2144 1.7366 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 1.6230 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 -0.0165 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1902 1.0565 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0078 0.8695 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 -1.7521 -2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8721 -1.2569 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4058 -1.8092 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 0.1496 -3.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 1.5116 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -1.5126 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 -0.0435 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 1.0669 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 -2.8242 -3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0833 -1.2445 -3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3660 0.7917 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3422 2.3919 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1028 3.3792 2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 0.6552 3.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 0.8875 2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 1.6176 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -0.9865 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -2.2943 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -2.0089 3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 -0.9612 2.5952 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 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 8 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 24 11 1 0 16 12 1 0 24 18 2 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 0 3 33 1 0 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 8 38 1 0 9 39 1 0 9 40 1 0 14 41 1 0 15 42 1 0 17 43 1 0 19 44 1 0 20 45 1 0 26 46 1 0 26 47 1 0 26 48 1 0 27 49 1 0 27 50 1 0 27 51 1 0 28 52 1 0 M END