HMDB0272588 RDKit 3D PGP(18:0/18:3(10,12,15)-OH(9)) 136135 0 0 0 0 0 0 0 0999 V2000 -4.5214 2.3813 -5.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7678 3.4139 -6.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 3.0384 -6.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8046 1.9316 -6.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 1.6080 -6.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 1.4849 -5.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 0.3632 -5.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 0.1835 -3.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 -0.9542 -3.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 -1.0913 -2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 -2.4893 -2.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 -0.5179 -2.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4930 -0.4748 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 -1.6077 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -2.4613 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 -1.7100 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7137 -2.6759 2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -3.4211 1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 -2.5337 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -2.7399 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 -1.4594 1.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 -0.5983 1.4852 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6972 0.8004 1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1585 1.2596 2.6911 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6161 2.5956 2.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 3.2955 1.7232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 3.1732 3.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 4.5136 4.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 5.6397 3.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 6.9248 4.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 7.0643 4.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 7.1555 3.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1876 6.1549 2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 4.7806 2.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 3.9536 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 4.4765 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9778 3.6295 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 2.1894 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3380 1.4843 -2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6038 0.0138 -1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6283 -0.6256 -3.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8783 -2.1030 -3.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 -2.7729 -4.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 -0.7734 2.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 0.0367 2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3354 -0.1458 3.1691 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.4406 0.7957 2.7503 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 0.2213 4.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 -1.7618 3.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7787 -1.9248 4.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3302 -3.3327 4.2304 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9800 -3.6521 3.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2663 -4.3577 4.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 -5.5718 4.7094 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8901 -6.8384 5.1007 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.1032 -7.3082 3.8963 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7258 -8.1641 5.7118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 -6.3177 6.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5939 1.4262 -6.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5585 2.7524 -5.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0974 2.2250 -4.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9179 4.3902 -6.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2389 3.4595 -7.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7127 3.7090 -7.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 1.2712 -5.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 2.3820 -7.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 0.6320 -7.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4775 2.3271 -4.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 -0.4596 -5.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 0.9716 -3.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3531 -1.7831 -4.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 -0.6679 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 -2.8289 -2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 -1.1994 -3.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5038 0.5005 -2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1473 0.3214 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4301 0.1232 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 -1.2841 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 -2.3185 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 -3.2282 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9658 -3.0894 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8089 -0.9267 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 -1.2066 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 -2.0432 3.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4134 -3.3402 2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -4.0952 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 -4.0732 2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 -0.9036 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 0.9653 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1729 1.4533 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 3.1896 3.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 2.4486 4.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 4.7920 5.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 4.5214 4.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 5.4583 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 5.7887 3.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 7.7844 3.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 7.0897 4.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 6.2759 5.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1016 8.0155 4.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 8.1424 2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9956 7.4399 3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 6.5632 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 6.0842 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 4.7879 3.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 4.2089 3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 3.7985 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 2.9098 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 5.4960 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8521 4.5206 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 3.7379 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8263 4.0389 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 1.6896 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2622 2.0361 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 1.6719 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2476 1.9390 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5041 -0.2195 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 -0.4746 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 -0.4761 -3.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 -0.1627 -3.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 -2.5880 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8319 -2.3253 -2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3990 -2.1619 -5.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8419 -2.9678 -4.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 -3.7580 -4.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 -1.8181 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 -0.5809 3.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 1.1400 4.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3341 -1.5946 5.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6571 -1.2678 3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0806 -3.3556 5.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2864 -3.6128 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7885 -4.1282 5.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 -4.4570 3.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4202 -9.0186 5.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2986 -5.5420 5.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 1 0 12 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 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 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 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 22 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 55 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 7 69 1 0 8 70 1 0 9 71 1 0 10 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 22 88 1 6 23 89 1 0 23 90 1 0 27 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 43125 1 0 44126 1 0 44127 1 0 48128 1 0 50129 1 0 50130 1 0 51131 1 1 52132 1 0 53133 1 0 53134 1 0 57135 1 0 58136 1 0 M END