HMDB0003231 RDKit 3D Vaccenic acid 54 53 0 0 0 0 0 0 0 0999 V2000 -7.0973 0.3363 -1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0221 1.4828 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5948 1.8374 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9840 0.6075 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5381 0.8236 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0596 -0.4595 1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6412 -0.4117 1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9235 0.6832 1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 0.7528 2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -0.5006 2.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -1.5830 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 -1.0921 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 -0.6891 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4364 -0.1882 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6559 -1.2597 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5779 -0.9377 -2.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1748 0.1913 -3.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0745 1.5123 -2.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 2.2440 -2.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 2.0047 -1.5686 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1691 0.2305 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4934 0.5710 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8041 -0.6266 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6147 1.2118 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5533 2.3416 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6510 2.6245 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 2.2005 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9732 -0.2552 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5449 0.3967 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 1.6957 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 1.0571 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6898 -0.7935 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 -1.2437 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 -1.3290 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 1.5392 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 1.6045 2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 1.0970 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 -0.2068 3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 -0.9026 3.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 -2.4024 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -1.9711 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -1.9472 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.2918 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 0.1836 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -1.5404 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 0.6488 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3466 0.1965 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0222 -2.2151 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 -1.5617 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6901 -1.8983 -2.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6178 -0.7860 -1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9624 0.2650 -3.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2227 -0.0815 -3.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7068 2.6650 -0.8641 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 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 0 2 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 4 29 1 0 5 30 1 0 5 31 1 0 6 32 1 0 6 33 1 0 7 34 1 0 8 35 1 0 9 36 1 0 9 37 1 0 10 38 1 0 10 39 1 0 11 40 1 0 11 41 1 0 12 42 1 0 12 43 1 0 13 44 1 0 13 45 1 0 14 46 1 0 14 47 1 0 15 48 1 0 15 49 1 0 16 50 1 0 16 51 1 0 17 52 1 0 17 53 1 0 20 54 1 0 M END