HMDB0002992 RDKit 3D S-2-Octenoyl CoA 105107 0 0 0 0 0 0 0 0999 V2000 11.8224 -0.6241 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6447 -1.1841 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0349 -2.2319 1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9826 -2.0557 2.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6779 -1.4410 2.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7051 0.0227 1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0485 0.7695 2.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.1937 2.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3786 2.7636 3.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5722 3.2954 1.6255 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2061 2.7537 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6990 2.8223 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4108 2.3551 -1.5951 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 2.3949 -2.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 2.8431 -1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 1.9425 -3.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 2.3205 -3.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3416 1.7615 -2.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2034 0.3708 -2.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 -0.4113 -3.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 -0.1794 -1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 0.8954 -0.9117 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 -0.9449 -2.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -0.0565 -3.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -2.0793 -3.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -1.5194 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.5356 -0.5767 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 -1.1925 0.5219 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.9515 -2.4088 1.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 -0.0294 1.7697 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0459 -1.4611 -0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1076 -2.2940 0.7889 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.8092 -3.7846 0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8691 -2.0004 2.4381 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7221 -2.0867 0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2508 -0.9107 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6980 -0.7108 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5414 -1.6953 0.8817 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2192 -1.2889 1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6461 -1.1579 1.8045 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5075 -0.7773 2.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7579 -0.7484 2.2913 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7352 -1.1128 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7419 -1.2447 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1024 -0.9854 0.3699 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3796 -1.6373 -1.1632 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0669 -1.8847 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0947 -1.7522 -0.5238 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3978 -1.3658 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5930 0.0114 2.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5543 0.8881 2.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1306 0.5763 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1954 1.1983 0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9292 2.8275 0.1921 P 0 0 0 0 0 5 0 0 0 0 0 0 -7.6072 3.3088 0.6818 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2100 3.6718 0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0899 3.1116 -1.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7779 -1.0068 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2784 -0.9432 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8198 0.4680 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9411 -0.2965 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6306 -1.5368 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9134 -2.8009 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6618 -3.0731 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8088 -3.0911 2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4935 -1.4903 3.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1780 -1.9209 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0104 -1.6707 3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2031 0.5203 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5652 0.2271 3.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6377 1.8508 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5923 3.5940 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1446 2.2151 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3753 3.8843 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1461 1.9926 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3721 2.4052 -4.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8054 0.8484 -3.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9759 1.9795 -4.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 3.4413 -3.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7369 2.4163 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7382 -0.8479 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 0.7522 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 -0.5600 -3.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 -0.0416 -4.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 0.9363 -2.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -2.4336 -2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 -1.7696 -4.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 -2.9441 -3.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6658 -2.2171 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -2.1212 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 0.7905 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 -2.8114 2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2000 -0.9369 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7001 -0.0100 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7443 -0.6537 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0521 -2.0212 2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2547 -0.5250 3.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4812 -0.0324 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7496 -1.6906 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7697 -2.1992 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7740 -0.1710 3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2797 1.2741 3.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2863 1.2741 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9364 3.8844 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0380 3.0306 -1.7482 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 2 3 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 32 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 44 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 39 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 54 57 1 0 52 37 1 0 49 40 1 0 49 43 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 7 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 16 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 21 81 1 0 22 82 1 0 24 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 25 88 1 0 26 89 1 0 26 90 1 0 30 91 1 0 34 92 1 0 36 93 1 0 36 94 1 0 37 95 1 0 39 96 1 0 41 97 1 0 45 98 1 0 45 99 1 0 47100 1 0 50101 1 0 51102 1 0 52103 1 0 56104 1 0 57105 1 0 M END