HMDB0290279 RDKit 3D SM(d16:1/18:1(12Z)-2OH(9,10)) 127126 0 0 0 0 0 0 0 0999 V2000 -12.3405 5.0768 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4534 3.7296 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1919 2.9579 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0132 3.6899 -1.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7306 2.8800 -1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5872 2.7155 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5533 1.5649 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6617 0.2892 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4375 -0.5985 -0.0093 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7028 -1.7537 -0.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3469 -0.9416 1.4427 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5581 -1.4913 1.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2978 -2.0249 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2363 -2.3411 3.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2420 -3.4152 3.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -2.9838 2.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4954 -1.7323 3.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 -1.2475 3.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9823 -0.9933 1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -0.5261 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 -0.2702 2.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 -0.3614 0.1777 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 0.0853 -0.1576 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9468 -1.0622 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -1.6647 -1.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 -2.9392 -2.3282 P 0 0 0 0 0 5 0 0 0 0 0 0 1.6712 -4.0619 -2.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 -2.2771 -3.5634 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4683 -3.4051 -1.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 -4.7638 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 -5.1777 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4553 -6.5919 0.4392 N 0 0 0 0 0 4 0 0 0 0 0 0 5.7953 -6.9887 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 -7.3025 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 -6.9695 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 1.2617 -1.0811 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3649 0.8949 -2.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 1.7593 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0019 2.6840 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 3.2837 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 2.7610 -2.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6975 1.3653 -1.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 1.1279 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7701 1.9781 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6989 1.7527 -1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0088 2.3990 -1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3422 3.7965 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1790 4.7623 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8746 5.1206 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1247 6.2693 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7971 4.9135 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7979 5.7704 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3675 5.4623 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2998 3.2005 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6619 3.8796 -2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0165 2.7809 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2938 1.9949 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9316 4.6859 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1792 3.8711 -2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8830 3.5182 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8073 1.9937 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5004 3.6391 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4407 1.5667 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4899 -0.2914 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9824 0.3369 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5088 -0.1690 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1416 -1.5311 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1239 -0.0757 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0583 -0.8507 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5730 -2.9578 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3764 -1.6458 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1048 -1.4391 3.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2432 -2.7426 3.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1820 -3.6365 4.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5674 -4.3306 2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 -3.7514 3.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8751 -2.8559 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 -1.8875 4.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1739 -0.8737 3.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -0.3101 3.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 -2.0397 3.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 -1.9155 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 -0.2471 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 -0.5522 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 0.4265 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 -0.7058 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0012 -1.8093 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 -5.2570 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 -5.1388 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9909 -4.7060 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 -4.7931 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1571 -6.3416 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4841 -6.9705 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 -8.0631 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 -7.0888 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 -6.9850 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 -8.3955 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 -8.0768 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 -6.7657 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 -6.3769 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 2.0472 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 0.6142 -2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 1.3360 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 3.0745 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8597 3.3749 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 4.3811 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 2.9033 -2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0684 3.4646 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2801 1.1360 -2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8697 0.6486 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8684 1.3035 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8539 0.0764 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2411 1.9327 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3518 3.0289 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9256 0.6145 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1967 1.8958 -2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5789 1.9324 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6958 1.8682 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4960 3.8529 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9309 4.2664 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6791 5.7740 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8858 4.4944 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5477 4.2779 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1010 5.4119 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1828 7.2040 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2636 6.2717 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0421 6.0306 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 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 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 23 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 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 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 6 10 67 1 0 11 68 1 1 12 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 16 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 19 82 1 0 19 83 1 0 22 84 1 0 23 85 1 1 24 86 1 0 24 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 33 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 35100 1 0 36101 1 1 37102 1 0 38103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 45115 1 0 45116 1 0 46117 1 0 46118 1 0 47119 1 0 47120 1 0 48121 1 0 48122 1 0 49123 1 0 49124 1 0 50125 1 0 50126 1 0 50127 1 0 M CHG 2 28 -1 32 1 M END