HMDB0304092 RDKit 3D 22-oxo-docosanoate 66 65 0 0 0 0 0 0 0 0999 V2000 6.9888 2.2590 -1.1223 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8509 1.4450 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9049 0.0594 -1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7575 -0.4570 -2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4524 -0.8083 -1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 0.0857 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0758 0.2573 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 1.2126 1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 0.7821 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 -0.5252 2.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 -1.1283 2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 -0.4136 2.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 0.8082 2.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 0.4791 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 -0.5266 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 -0.0399 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 -1.0469 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7509 -1.3488 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2641 -0.1222 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7077 -0.5916 -2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2412 0.5434 -2.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4191 1.2501 -2.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5909 0.3899 -2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5629 -0.8027 -2.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7503 0.9456 -1.5149 O 0 0 0 0 0 1 0 0 0 0 0 0 8.6921 1.7641 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1656 -0.6610 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8592 0.0275 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1252 -1.4129 -2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5436 0.2503 -3.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8378 -1.1440 -2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 -1.8600 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 -0.2821 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 1.0898 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 0.5458 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 -0.7798 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 1.2162 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 2.2097 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 0.9906 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 1.5543 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 -0.3881 3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 -1.3127 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 -2.1910 2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9214 -1.4778 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 -1.1590 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 -0.1001 3.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 1.6268 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 1.2461 2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1213 1.4380 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 0.0838 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 -1.4591 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1872 -0.7322 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 0.0004 2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4452 0.9718 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1078 -0.6405 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9192 -1.9626 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 -2.0594 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9842 -1.8511 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1420 0.2947 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4595 0.6089 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4121 -1.4229 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8067 -0.9713 -2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5203 0.1057 -3.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4617 1.2984 -3.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7118 2.1069 -2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1683 1.7317 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 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 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 3 27 1 0 3 28 1 0 4 29 1 0 4 30 1 0 5 31 1 0 5 32 1 0 6 33 1 0 6 34 1 0 7 35 1 0 7 36 1 0 8 37 1 0 8 38 1 0 9 39 1 0 9 40 1 0 10 41 1 0 10 42 1 0 11 43 1 0 11 44 1 0 12 45 1 0 12 46 1 0 13 47 1 0 13 48 1 0 14 49 1 0 14 50 1 0 15 51 1 0 15 52 1 0 16 53 1 0 16 54 1 0 17 55 1 0 17 56 1 0 18 57 1 0 18 58 1 0 19 59 1 0 19 60 1 0 20 61 1 0 20 62 1 0 21 63 1 0 21 64 1 0 22 65 1 0 22 66 1 0 M CHG 1 25 -1 M END