HMDB0299735 RDKit 3D DG(i-18:0/18:3(9,11,15)-OH(13)/0:0) 115114 0 0 0 0 0 0 0 0999 V2000 17.5890 0.8728 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3285 1.2676 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1901 1.5251 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3882 1.3866 -1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3483 1.6121 -2.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0609 2.0260 -2.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0997 3.1908 -1.6269 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4345 0.9116 -1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3348 1.0303 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7400 -0.0627 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6152 0.0455 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0600 -1.1082 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6874 -1.4249 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7791 -0.2242 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 -0.5725 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 0.5162 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 0.9428 2.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 -0.1675 3.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 -0.7943 2.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 -1.9521 3.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 -0.1573 1.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3061 -0.8327 1.7328 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8768 -0.1019 2.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 0.0156 3.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 -0.8356 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 -1.5152 -0.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 -1.6763 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 -1.1635 -2.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9437 -2.4541 -1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 -3.0428 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5227 -3.8733 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7609 -3.1294 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -1.9591 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3849 -1.3312 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3985 -0.8184 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7038 -0.2001 -1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8146 -1.1933 -1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1617 -0.6350 -2.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5588 0.5424 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5993 0.0532 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9229 1.0012 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2278 1.6487 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7431 2.5298 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1274 3.0391 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9181 3.7402 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8892 1.6950 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3648 0.7045 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4004 -0.0538 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9974 0.4597 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4825 2.2192 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2601 1.8117 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3693 1.0916 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2114 0.6989 -3.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6492 2.4577 -3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3420 2.1964 -3.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3889 3.8190 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9344 -0.0583 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8299 1.9851 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2263 -1.0183 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1624 1.0282 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9634 -0.7720 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7656 -1.9583 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7644 -1.6877 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2685 -2.3296 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1859 0.6074 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7594 0.1071 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0321 -1.5327 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 -0.7752 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6554 1.4027 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 0.1492 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 1.6903 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 1.4840 2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 0.2131 4.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 -0.9906 3.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 -1.8373 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 0.8549 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -0.7539 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 -0.8872 4.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 -1.1696 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1104 0.2469 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7302 -1.8145 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 -3.2839 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 -3.7074 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3340 -2.2564 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6210 -4.3199 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4384 -4.7301 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6894 -2.8403 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6230 -3.8455 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2928 -1.1896 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2291 -2.3231 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2118 -2.0692 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6641 -0.4686 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6195 -0.0264 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1535 -1.6175 -2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8498 0.6755 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6777 0.2326 -2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5646 -1.9776 -2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8590 -1.7598 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1242 -0.2391 -3.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9082 -1.4542 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4854 0.9105 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7449 1.2964 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5923 -0.4244 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3254 -0.8216 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1014 1.8000 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7046 0.4421 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3273 2.2319 2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0485 0.8507 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0259 1.9598 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7613 3.3586 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9497 3.8821 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6149 2.2092 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8417 4.3322 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4573 4.3585 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9251 3.4765 -0.5274 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 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 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 22 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 43 44 1 0 43 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 7 56 1 0 8 57 1 0 9 58 1 0 10 59 1 0 11 60 1 0 12 61 1 0 12 62 1 0 13 63 1 0 13 64 1 0 14 65 1 0 14 66 1 0 15 67 1 0 15 68 1 0 16 69 1 0 16 70 1 0 17 71 1 0 17 72 1 0 18 73 1 0 18 74 1 0 22 75 1 1 23 76 1 0 23 77 1 0 24 78 1 0 25 79 1 0 25 80 1 0 29 81 1 0 29 82 1 0 30 83 1 0 30 84 1 0 31 85 1 0 31 86 1 0 32 87 1 0 32 88 1 0 33 89 1 0 33 90 1 0 34 91 1 0 34 92 1 0 35 93 1 0 35 94 1 0 36 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 38 99 1 0 38100 1 0 39101 1 0 39102 1 0 40103 1 0 40104 1 0 41105 1 0 41106 1 0 42107 1 0 42108 1 0 43109 1 0 44110 1 0 44111 1 0 44112 1 0 45113 1 0 45114 1 0 45115 1 0 M END