HMDB0062372 RDKit 3D 3-oxo-hexanoyl-CoA 100102 0 0 0 0 0 0 0 0999 V2000 15.2693 3.1329 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5263 2.1271 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6472 0.9115 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2270 1.2839 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8790 2.4537 0.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1788 0.2427 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8648 0.0498 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5228 0.5623 -2.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4836 -0.9519 -1.8879 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 -1.1409 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5986 0.1612 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7391 0.0290 0.8953 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 -0.5384 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1873 -1.0213 -0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7779 -0.6199 2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 0.1777 1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 -0.1871 0.8984 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 -0.5182 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2373 -1.0497 -1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -0.4110 0.1974 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1033 0.5116 1.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 -1.7476 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 -2.7569 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -2.1660 1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -1.6133 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 -1.1436 -0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 -0.9758 -0.1204 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.4118 0.4345 -0.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 -1.3650 1.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7895 -1.9836 -1.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 -2.8472 -0.6189 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.9657 -4.3022 -1.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1367 -2.8368 1.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5207 -2.2593 -1.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3918 -1.8055 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6542 -1.3318 -0.9362 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5852 -0.8597 -0.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4263 0.0019 -0.6717 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7344 1.1824 0.1171 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0593 2.3541 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6147 3.2337 0.9483 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6675 2.6202 1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5546 3.1014 2.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4352 4.4319 2.9638 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5183 2.2461 2.8715 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5806 0.9987 2.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7109 0.5427 1.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7318 1.3479 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8440 0.4033 -1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6768 -0.0789 -3.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4951 -0.2953 -1.9841 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4545 0.5845 -1.8343 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5140 0.8125 -3.1912 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.2979 -0.0745 -3.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3356 0.3909 -4.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9791 2.4100 -3.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7709 2.7207 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6189 3.9263 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2362 3.6065 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5857 1.7833 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3819 2.5678 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0090 0.5011 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8399 0.0951 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3291 0.3461 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6582 -0.7486 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 -1.9668 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9366 -1.3837 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2832 1.0069 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9727 0.3709 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1509 -0.5298 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 -1.6726 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3612 -0.2232 2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 0.1348 2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7777 1.2904 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -0.4563 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 -0.0346 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 1.3701 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5432 -2.5565 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 -3.7391 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0879 -2.9542 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -1.2337 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -2.6650 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6318 -2.8670 2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 -0.8417 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 -2.5259 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 -0.9502 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7510 -3.6995 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9233 -1.0569 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6064 -2.7011 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1308 -2.2617 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4159 -0.5257 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1928 2.5915 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6791 4.7200 3.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0705 5.2052 2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3648 0.3434 2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7422 1.5022 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7690 -1.0552 -2.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3937 -0.7624 -2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0630 1.0465 -4.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0868 2.4233 -3.7898 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 2 0 4 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 2 3 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 3 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 27 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 31 34 1 0 34 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 2 0 41 42 1 0 42 43 2 0 43 44 1 0 43 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 38 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 56 1 0 51 36 1 0 48 39 1 0 48 42 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 6 64 1 0 6 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 16 73 1 0 16 74 1 0 19 75 1 0 20 76 1 6 21 77 1 0 23 78 1 0 23 79 1 0 23 80 1 0 24 81 1 0 24 82 1 0 24 83 1 0 25 84 1 0 25 85 1 0 29 86 1 0 33 87 1 0 35 88 1 0 35 89 1 0 36 90 1 6 38 91 1 6 40 92 1 0 44 93 1 0 44 94 1 0 46 95 1 0 49 96 1 0 50 97 1 0 51 98 1 6 55 99 1 0 56100 1 0 M END