HMDB0029391 RDKit 3D N-Jasmonoylisoleucine 52 52 0 0 0 0 0 0 0 0999 V2000 6.4833 -2.0862 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 -0.8217 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 -1.1958 -2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 -0.8591 -1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9607 -0.1006 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 -0.9676 -0.2369 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5913 -2.1869 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -2.9244 -0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -2.3355 1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 -1.5734 1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 -0.3482 1.0135 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2791 0.6623 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 0.2410 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -0.9378 -0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 1.1212 -0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 0.6888 -0.7200 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4728 1.5427 -1.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 2.4421 -2.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5695 1.3279 -2.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4655 0.8740 0.1451 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4220 0.1195 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6933 2.3557 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8843 2.6650 1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3632 -2.9323 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5712 -1.9327 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0313 -2.3671 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -0.2558 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7011 -0.2784 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 -1.7754 -2.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -1.1904 -2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 0.7314 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6201 0.3198 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 -1.2423 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 -3.3869 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 -1.7772 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 -2.1640 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 -1.3488 2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 0.0926 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 1.0203 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 1.5792 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 2.1086 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 -0.3939 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5205 1.5888 -3.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3294 0.4555 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8136 0.6181 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4400 -0.1119 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 -0.8604 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8003 2.8440 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8186 2.8291 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6216 3.2232 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3280 1.7125 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6143 3.3288 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 11 6 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 27 1 0 2 28 1 0 3 29 1 0 4 30 1 0 5 31 1 0 5 32 1 0 6 33 1 6 9 34 1 0 9 35 1 0 10 36 1 0 10 37 1 0 11 38 1 1 12 39 1 0 12 40 1 0 15 41 1 0 16 42 1 6 19 43 1 0 20 44 1 6 21 45 1 0 21 46 1 0 21 47 1 0 22 48 1 0 22 49 1 0 23 50 1 0 23 51 1 0 23 52 1 0 M END