HMDB0062262 RDKit 3D 3S-hydroxy-hexanoyl-CoA 102104 0 0 0 0 0 0 0 0999 V2000 12.3451 -0.1954 3.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3799 0.1032 2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2189 -0.4329 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0326 0.0261 -0.0636 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9106 1.4020 -0.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7550 -0.7309 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7711 0.0468 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7394 0.4083 -0.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2173 0.4158 -2.5687 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8371 1.6234 -3.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5621 0.7488 -2.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 1.6027 -2.6773 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 1.2292 -2.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4599 2.3557 -2.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 -0.0622 -1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 -0.3713 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -1.6202 -0.4211 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 -1.5301 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 -2.7176 -0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8012 -0.2320 -0.5753 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5478 0.8759 -0.7589 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 0.0387 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4155 1.5839 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -0.0373 1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -0.5985 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 0.0721 -1.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 -0.3182 -1.1382 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.4380 0.8792 -1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8828 -1.5907 -2.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0525 -0.7131 0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4636 0.7481 1.3549 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.6351 0.8508 2.5495 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 2.0451 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0813 0.3729 1.7834 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9165 1.1403 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7928 0.0708 0.3612 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4279 -0.6653 1.3256 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1579 -1.5972 0.5778 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3475 -1.9698 1.3448 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8239 -3.1545 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0332 -3.0110 2.2977 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3281 -1.7245 2.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4219 -1.0011 2.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5384 -1.6419 3.3944 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3897 0.3428 2.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3213 0.9729 2.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2960 0.2472 1.6401 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2748 -1.0720 1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6272 -0.8667 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5735 -1.6131 -1.8136 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7579 0.3885 -0.6996 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4930 1.5238 -0.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9114 2.2372 -1.9310 P 0 0 0 0 0 5 0 0 0 0 0 0 -9.2346 3.6967 -1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6861 2.0324 -3.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3079 1.4492 -2.5614 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1547 0.7693 3.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7308 -0.9456 3.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3957 -0.5571 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4085 1.2490 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4004 -0.1849 2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2811 -1.5722 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1371 -0.0987 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3365 -0.2213 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0884 1.7099 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 -0.8123 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8252 -1.7757 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9741 2.0111 -4.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8286 2.3485 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7611 -0.0884 -2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3932 0.3107 -3.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7801 3.0735 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 -0.3699 -2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5842 -0.8756 -2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6094 -0.7945 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2146 0.3164 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 -3.3555 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 -0.3202 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 1.6525 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 1.8048 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 1.7047 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0359 2.1439 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 0.9451 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 -0.8650 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 -0.2120 2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 -1.6570 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -0.6303 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 -1.4075 -2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7553 2.7416 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4891 1.7890 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2987 1.7045 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0024 -0.6567 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5220 -2.4160 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3000 -4.0997 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4787 -1.5032 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4495 -2.2528 4.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3984 2.0496 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6904 -0.5382 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6553 -1.7922 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3294 0.4219 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8916 1.2577 -3.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0276 0.6951 -3.1386 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 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 4 64 1 6 5 65 1 0 6 66 1 0 6 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 16 76 1 0 19 77 1 0 20 78 1 6 21 79 1 0 23 80 1 0 23 81 1 0 23 82 1 0 24 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 29 88 1 0 33 89 1 0 35 90 1 0 35 91 1 0 36 92 1 6 38 93 1 6 40 94 1 0 44 95 1 0 44 96 1 0 46 97 1 0 49 98 1 0 50 99 1 0 51100 1 6 55101 1 0 56102 1 0 M END