HMDB0301544 RDKit 3D 4-hydroxy-5-[3-(sulfooxy)phenyl]pentanoyl-CoA 114117 0 0 0 0 0 0 0 0999 V2000 -3.4058 2.3993 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 1.0724 -2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4329 0.8652 -3.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 -0.0272 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 0.0139 -0.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4664 -1.1942 0.7498 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.3030 -0.7796 1.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 -1.6521 1.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2465 -2.5418 0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7273 -2.8567 0.7691 P 0 0 0 0 0 5 0 0 0 0 0 0 -7.4175 -3.9057 -0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5829 -3.5612 2.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7303 -1.5227 0.9114 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0183 -0.9083 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9355 0.2632 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0883 -0.2314 0.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1633 0.3163 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3868 -0.3990 0.0732 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0922 -1.0470 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1948 -1.5942 -0.3458 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.1965 -1.2955 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1044 -1.6226 1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2714 -2.3858 1.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.8384 -1.1797 3.2133 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.7402 -0.4514 3.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8721 -0.1453 2.4996 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0677 -0.5537 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6997 0.3394 -1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5256 -0.9305 -2.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2994 0.9314 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4719 2.2907 -1.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6043 3.1957 -2.3100 P 0 0 0 0 0 5 0 0 0 0 0 0 -8.5528 2.6122 -3.6911 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3808 4.7143 -2.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0317 3.5473 -1.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 0.9797 -2.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9134 -0.2933 -3.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 1.2581 -2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7317 2.3807 -1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 0.3610 -2.0909 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 0.7568 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5612 -0.2587 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 0.2660 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 1.3550 0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 -0.4460 -0.3605 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0566 0.0137 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 1.3415 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 1.9716 0.8022 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4182 0.9682 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2723 0.0053 -0.1943 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6712 1.3894 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8390 0.4660 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6151 -0.8311 1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5379 -1.5182 1.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8592 -1.7258 1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0215 -1.0501 2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2932 -1.1951 3.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3941 -0.5716 4.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2188 0.2054 3.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9753 0.3725 2.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8094 1.1554 1.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1400 0.4823 0.4653 S 0 0 0 0 0 6 0 0 0 0 0 0 19.3573 1.3580 0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4589 -0.9072 0.9878 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8831 0.3305 -1.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8727 -0.2675 1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 3.2186 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5059 2.5606 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9381 2.3989 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1152 0.8745 -4.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8915 -0.1455 -2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1824 1.6536 -2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3684 0.2003 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 -1.0128 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 -2.6416 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0365 -4.3918 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5204 -1.6766 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0591 -0.5792 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4066 0.9225 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3305 1.3907 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8515 -1.1393 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8729 -2.1146 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5408 -3.1946 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4994 -0.0814 4.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3145 1.0015 -2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0765 -0.8895 -2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6055 0.6770 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0164 5.3591 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0918 3.4533 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 1.7318 -3.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 -0.3757 -4.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3189 -0.5567 -2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 1.7025 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 0.8831 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -0.5735 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 -1.1945 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0028 -1.3461 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8103 0.1156 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8821 -0.7263 0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7053 2.0767 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8352 1.2448 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4952 1.6704 2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9161 2.4077 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7732 0.9812 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9858 0.1945 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4679 -0.6254 2.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6874 -2.5103 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0317 -1.9205 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5907 -2.6526 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6873 -1.7890 4.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6018 -0.6923 5.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0822 0.6932 3.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0259 0.7418 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6480 -0.1563 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 32 35 1 0 2 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 2 0 62 64 2 0 62 65 1 0 60 66 2 0 30 15 1 0 66 56 1 0 27 18 1 0 27 21 1 0 1 67 1 0 1 68 1 0 1 69 1 0 3 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 8 75 1 0 12 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 17 80 1 0 19 81 1 0 23 82 1 0 23 83 1 0 25 84 1 0 28 85 1 0 29 86 1 0 30 87 1 0 34 88 1 0 35 89 1 0 36 90 1 0 37 91 1 0 40 92 1 0 41 93 1 0 41 94 1 0 42 95 1 0 42 96 1 0 45 97 1 0 46 98 1 0 46 99 1 0 47100 1 0 47101 1 0 51102 1 0 51103 1 0 52104 1 0 52105 1 0 53106 1 0 54107 1 0 55108 1 0 55109 1 0 57110 1 0 58111 1 0 59112 1 0 65113 1 0 66114 1 0 M END