HMDB0115956 RDKit 3D CDP-DG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 149150 0 0 0 0 0 0 0 0999 V2000 3.2624 3.4222 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 3.5950 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 4.7214 1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8692 4.6522 2.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 3.4289 3.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1149 2.8009 4.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2481 3.1575 5.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 4.2613 5.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9057 4.1115 5.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 3.0521 5.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 1.6766 5.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 0.9015 6.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 -0.1903 6.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 -0.8743 5.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 -2.2471 5.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 -2.9391 4.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 -2.5311 3.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 -1.1697 2.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0747 -0.7117 1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -1.5911 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 -1.3805 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6613 -2.2617 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0873 -2.8074 -1.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -2.5271 -0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -3.3104 -1.4999 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8941 -2.6694 -2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6568 -1.4261 -2.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7260 -0.6872 -3.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9134 -1.0905 -3.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 0.6564 -3.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2754 1.6301 -2.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5778 1.5797 -1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4453 2.4731 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1554 3.9037 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 4.6606 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7142 6.1439 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6077 6.7898 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5315 7.3952 1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 7.4809 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 6.8201 1.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 6.8845 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 6.1733 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 6.3417 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 5.6160 -2.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 -4.6020 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8962 -4.3756 0.2798 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 -5.9252 0.9691 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.2674 -6.6124 0.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 -5.6547 2.5281 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 -6.7284 0.9278 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8477 -8.1025 -0.0340 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.7896 -9.0991 0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 -8.8797 0.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -7.8267 -1.6456 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 -7.6098 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 -7.3486 -3.3782 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4475 -7.1052 -3.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 -7.2015 -4.9973 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8281 -6.9843 -5.4942 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 -6.9327 -4.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 -6.7064 -5.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 -6.5205 -6.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6393 -6.2764 -7.1417 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2427 -6.5773 -7.3567 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 -6.8039 -6.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 -6.8459 -7.5745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 -8.6027 -5.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 -9.5069 -4.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 -8.5498 -4.2405 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4119 -9.6997 -3.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 4.0439 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 3.7189 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 2.3707 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.6637 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1019 3.8111 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 5.7228 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 5.6395 3.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5155 2.6660 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6033 3.6511 3.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7209 1.8349 4.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2526 2.4714 6.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6905 4.8919 6.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5164 5.0673 4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 5.0761 5.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 3.1502 5.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 1.4869 4.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 1.1953 4.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 1.3319 7.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4362 -0.6781 7.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 -0.3524 4.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 -1.0455 5.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 -2.8055 6.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 -4.0151 4.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 -2.6753 3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 -3.3054 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -0.4001 3.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 0.3530 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 -1.4184 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 -2.6719 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 -1.4876 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -0.3222 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0156 -3.6623 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3918 -3.3179 -2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6644 -2.5184 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3906 0.9837 -4.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6515 0.6527 -4.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 2.6271 -3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4193 1.2861 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 1.9134 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7741 0.5603 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6419 2.1064 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4211 2.4596 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0016 4.3863 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 4.0074 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1149 4.2521 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9025 4.5407 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8933 6.1144 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6537 6.4985 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4953 6.7636 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4747 7.8910 2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 7.1120 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0544 8.5789 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 5.7603 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 7.3085 2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 7.9725 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 6.4665 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 5.0727 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 6.5703 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 7.4375 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 6.0128 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 4.5808 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 5.6010 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 6.1696 -2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 -5.3005 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 -5.1194 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9998 -5.6552 3.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6316 -9.3662 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 -8.5468 -1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -6.7747 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4414 -6.4257 -3.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2473 -6.5174 -5.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -7.0721 -3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 -6.6573 -4.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3873 -7.0109 -7.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9132 -5.3829 -7.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 -8.8247 -6.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 -9.2788 -3.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 -8.3283 -4.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -10.4833 -4.1208 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 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 2 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 25 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 2 0 61 62 1 0 62 63 1 0 62 64 2 0 64 65 1 0 65 66 2 0 58 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 69 56 1 0 65 59 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 16 93 1 0 17 94 1 0 17 95 1 0 18 96 1 0 19 97 1 0 20 98 1 0 20 99 1 0 21100 1 0 21101 1 0 25102 1 6 26103 1 0 26104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 38120 1 0 39121 1 0 39122 1 0 40123 1 0 40124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 43129 1 0 43130 1 0 44131 1 0 44132 1 0 44133 1 0 45134 1 0 45135 1 0 49136 1 0 53137 1 0 55138 1 0 55139 1 0 56140 1 6 58141 1 6 60142 1 0 61143 1 0 63144 1 0 63145 1 0 67146 1 0 68147 1 0 69148 1 6 70149 1 0 M END