HMDB0006351 RDKit 3D Vaccenyl carnitine 77 76 0 0 0 0 0 0 0 0999 V2000 7.8040 2.6400 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4090 1.9500 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4023 0.4660 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0607 -0.2762 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4848 -0.2505 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1933 -0.9725 -1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0331 -0.5931 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -1.5271 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -1.2140 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1183 -2.1001 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 -1.7552 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 -2.6223 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 -2.5088 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1493 -1.1117 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 -0.6727 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 0.7051 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 1.2848 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 0.4684 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0669 -0.5039 -0.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2396 0.7410 1.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4201 -0.0258 0.8652 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6332 -0.6728 2.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8287 -1.5192 2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0052 -1.1027 2.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6664 -2.8960 2.1725 O 0 0 0 0 0 1 0 0 0 0 0 0 -7.6267 0.8116 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5846 1.5994 -0.5983 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.8065 2.4233 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4723 2.5020 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6846 0.8042 -1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4381 3.6510 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5498 2.9357 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9177 2.1613 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 2.2948 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4483 2.3664 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9461 0.2026 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 0.1139 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0730 -1.3825 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1753 -0.0562 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2560 -0.7111 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3662 0.7756 -2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8631 -0.8955 -2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3683 -2.1107 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5870 0.3687 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9376 -2.4981 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 -0.1458 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5213 -1.3070 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 -3.1481 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8946 -2.0084 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 -1.9491 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 -0.6710 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 -2.4179 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -3.6773 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 -3.1405 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 -2.9521 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -1.1056 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -0.3610 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 -1.4495 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9146 -0.6489 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 1.4225 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.6497 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 2.3542 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 1.3026 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2330 -0.8298 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7792 0.1992 2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7194 -1.1788 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7061 1.5362 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5681 0.2549 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7647 3.1796 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6243 1.6952 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0237 2.8265 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6898 2.1306 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0555 2.8067 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8329 3.4477 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7051 0.4839 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3914 -0.0377 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1473 1.4521 -2.5810 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 1 0 7 8 2 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 21 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 34 1 0 2 35 1 0 3 36 1 0 3 37 1 0 4 38 1 0 4 39 1 0 5 40 1 0 5 41 1 0 6 42 1 0 6 43 1 0 7 44 1 0 8 45 1 0 9 46 1 0 9 47 1 0 10 48 1 0 10 49 1 0 11 50 1 0 11 51 1 0 12 52 1 0 12 53 1 0 13 54 1 0 13 55 1 0 14 56 1 0 14 57 1 0 15 58 1 0 15 59 1 0 16 60 1 0 16 61 1 0 17 62 1 0 17 63 1 0 21 64 1 6 22 65 1 0 22 66 1 0 26 67 1 0 26 68 1 0 28 69 1 0 28 70 1 0 28 71 1 0 29 72 1 0 29 73 1 0 29 74 1 0 30 75 1 0 30 76 1 0 30 77 1 0 M CHG 2 25 -1 27 1 M END