HMDB0287945 RDKit 3D PC(22:1(13Z)/22:6(4Z,8Z,10Z,13Z,16Z,19Z)-OH(7)) 153152 0 0 0 0 0 0 0 0999 V2000 4.0671 7.3426 -5.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 7.1142 -3.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 7.4286 -2.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 6.5720 -1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 5.1644 -1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 5.0597 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 4.2289 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4947 3.2889 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3716 3.6140 1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6189 2.7946 2.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9956 1.4390 2.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1276 1.2387 3.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 0.2491 4.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2765 -0.7489 4.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4045 -1.7337 5.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5053 -1.8951 6.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 -1.0846 7.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3924 -3.2356 7.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9103 -4.4103 6.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 -4.6791 5.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1061 -3.7935 4.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -3.8501 3.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 -2.8919 2.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 -2.0899 2.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 -2.8062 1.8332 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 -1.9173 0.7578 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0515 -1.0708 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 -0.1651 1.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 0.6283 1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 0.4849 1.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 1.6468 3.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 2.5040 3.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 3.2002 2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 4.1585 1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 4.7572 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9536 3.7009 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2329 3.0786 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8826 1.9690 -2.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0012 1.3160 -3.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 0.7880 -2.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1784 0.1090 -3.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6521 -1.0851 -3.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2713 -2.2577 -3.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4864 -2.4945 -2.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5855 -3.4387 -1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8026 -3.2382 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 -3.3608 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9378 -4.7156 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2179 -5.8287 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 -5.8584 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6675 -4.7536 2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -2.7640 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0387 -1.9141 -1.6104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 -2.7590 -3.0621 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.8703 -3.9134 -3.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 -3.4110 -3.3352 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.3413 -1.7064 -4.3151 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7589 -0.9701 -4.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 -0.0261 -5.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0465 -0.7172 -6.9950 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.4981 -0.5965 -7.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 -2.1317 -7.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 -0.1132 -8.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 7.0987 -6.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 8.4273 -5.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 6.7721 -5.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 7.9119 -3.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 6.1246 -3.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 8.4329 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0209 6.8827 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 5.0591 -2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 4.4305 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2145 5.7460 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 4.1792 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1976 3.5124 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 2.2628 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8065 4.6093 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2661 3.1085 3.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 0.7535 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5352 1.1295 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 1.9471 3.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5316 0.2628 5.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9773 -0.7251 3.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1998 -2.4972 5.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 -1.4180 6.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4528 -0.5376 7.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 -3.4313 7.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8295 -3.1169 8.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 -5.3506 7.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 -5.7698 5.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 -4.0063 3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -2.7418 4.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 -3.5401 4.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 -4.8434 3.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -1.2579 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9636 -1.7342 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -0.5067 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 1.1137 3.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 2.2314 2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 1.9326 3.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6256 3.2885 3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 2.4709 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 3.8244 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9639 4.9982 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7989 3.7333 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 5.1812 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 5.5700 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 4.2695 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 3.0018 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 3.8493 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8661 2.6795 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 1.1728 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 2.3760 -3.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 0.4221 -3.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 1.9433 -3.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 0.0191 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5503 1.6578 -1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 0.0825 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3338 0.8608 -3.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7436 -1.0631 -4.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7898 -3.1162 -4.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1650 -3.0123 -3.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1274 -1.5777 -2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6810 -3.5307 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4315 -4.5088 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1154 -3.9707 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1055 -2.2544 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 -2.6515 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7301 -3.0670 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4464 -4.9128 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 -4.6908 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 -6.8252 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3439 -5.7848 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3391 -5.9519 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -6.8540 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6104 -4.2053 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 -5.2134 3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8054 -4.0415 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 -3.2564 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -3.5390 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 -1.5551 -4.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 -0.3081 -3.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 0.6822 -5.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 0.5394 -6.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 -0.2551 -8.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9037 0.1475 -6.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -1.5787 -6.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 -2.7023 -6.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 -2.4849 -8.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 -2.3820 -6.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 -0.2200 -9.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5178 -0.5990 -8.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7735 0.9449 -7.9393 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 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 2 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 26 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 54 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 60 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 13 82 1 0 14 83 1 0 15 84 1 0 16 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 20 90 1 0 21 91 1 0 21 92 1 0 22 93 1 0 22 94 1 0 26 95 1 6 27 96 1 0 27 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 50135 1 0 51136 1 0 51137 1 0 51138 1 0 52139 1 0 52140 1 0 58141 1 0 58142 1 0 59143 1 0 59144 1 0 61145 1 0 61146 1 0 61147 1 0 62148 1 0 62149 1 0 62150 1 0 63151 1 0 63152 1 0 63153 1 0 M CHG 2 56 -1 60 1 M END