HMDB0001493 RDKit 3D 3-Methylcrotonyl-CoA 96 98 0 0 0 0 0 0 0 0999 V2000 12.0231 0.6524 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3641 1.6973 1.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9086 1.9471 3.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3648 2.4111 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5883 2.4932 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6762 3.4790 0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5308 1.6383 -1.1820 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1194 0.0327 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3480 -1.0882 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9654 -1.0308 -1.2019 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -1.9963 -0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4252 -2.8735 0.1407 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 -1.9431 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9351 -3.1723 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -3.1422 -1.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7037 -2.1173 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 -1.2313 0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 -2.1398 -1.0181 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0814 -3.0773 -2.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 -0.8149 -1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 -0.1810 -2.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 -1.0770 -1.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 0.1067 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 1.3141 -0.7324 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 2.3880 0.5659 P 0 0 0 0 0 5 0 0 0 0 0 0 1.0525 2.5157 1.3093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 3.8764 -0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 1.7708 1.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 1.8710 0.8061 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.7815 2.1355 -0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8036 3.1925 1.4475 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 0.4504 0.9336 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 0.7501 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0728 -0.5058 1.3155 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3703 -0.0290 1.5975 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2699 -0.8307 0.9457 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5305 -0.1333 0.7774 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7353 -0.6440 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6611 0.3415 0.4033 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0697 1.5045 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5247 2.8033 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8864 3.1426 0.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6251 3.7576 1.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3210 3.4524 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8811 2.1831 1.1853 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7283 1.1996 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5954 -1.1002 -0.3738 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1255 -2.1451 -1.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1759 -1.2486 0.0171 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6771 -2.5198 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3820 -2.8133 -0.9700 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.1425 -3.2530 -0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9919 -1.3203 -1.7241 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6998 -3.8901 -2.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3036 1.1227 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4858 -0.2841 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0063 0.3809 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8687 3.0422 3.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9372 1.5573 3.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2146 1.4417 3.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0457 3.1622 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8694 -0.2091 -2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1792 -0.1938 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3563 -0.8712 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8033 -2.0299 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6632 -0.3094 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 -0.9980 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6876 -1.9600 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9994 -3.2581 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4541 -4.0810 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -3.8814 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 -2.4723 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -2.8775 -2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 0.8792 -2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -0.1308 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 -0.7432 -3.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0975 -0.1506 -2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -1.4274 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 -1.8826 -2.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 0.2952 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 -0.2902 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 4.2799 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4500 3.5731 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5369 1.3819 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3354 1.3959 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6728 -1.0936 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4536 -1.7234 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9329 -1.6893 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6128 3.2209 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1867 3.3267 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6176 4.2663 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7563 -0.1703 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0121 -1.8940 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5559 -0.6710 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3132 -1.2872 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4007 -3.5357 -2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 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 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 41 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 36 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 49 34 1 0 46 37 1 0 46 40 1 0 1 55 1 0 1 56 1 0 1 57 1 0 3 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 13 67 1 0 13 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 18 72 1 1 19 73 1 0 21 74 1 0 21 75 1 0 21 76 1 0 22 77 1 0 22 78 1 0 22 79 1 0 23 80 1 0 23 81 1 0 27 82 1 0 31 83 1 0 33 84 1 0 33 85 1 0 34 86 1 1 36 87 1 1 38 88 1 0 42 89 1 0 42 90 1 0 44 91 1 0 47 92 1 6 48 93 1 0 49 94 1 6 53 95 1 0 54 96 1 0 M END