HMDB0031125 RDKit 3D Glycerol trihexanoate 65 64 0 0 0 0 0 0 0 0999 V2000 7.4433 0.7899 -2.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0379 0.2111 -1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 0.5826 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1193 0.0492 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 0.6000 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 0.0409 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 -0.7509 -0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 0.3496 -1.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 -0.1173 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 0.2911 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 -0.2917 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 -1.6969 -0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 -2.4218 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7532 -1.7409 0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7479 -3.9056 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1798 -4.3377 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3578 -5.8304 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5454 -6.5733 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8007 -8.0693 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 1.7073 -0.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 2.4093 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 1.7729 1.6614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 3.8990 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 4.4097 2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1929 5.9164 2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 6.5906 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 6.3165 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7819 0.6506 -3.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1027 0.2506 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4044 1.8555 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -0.8753 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4119 0.6406 -2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 1.6964 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2268 0.2187 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 0.2829 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1898 -1.0604 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 1.6894 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 0.2648 -2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5751 -1.2375 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 0.1374 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 -0.1078 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 -0.0112 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 0.2016 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0289 -4.4063 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4906 -4.2094 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8004 -3.8811 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5591 -4.0424 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4441 -6.0308 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 -6.1860 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 -6.3451 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8782 -6.3556 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8111 -8.2654 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8274 -8.2905 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 -8.6729 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 4.2642 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 4.2736 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 4.0512 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 4.0587 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 6.3229 3.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 6.1580 2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 7.6853 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 6.2961 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 5.3002 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6944 7.0643 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 6.4138 -0.5745 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 6 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 10 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 0 2 32 1 0 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 5 37 1 0 5 38 1 0 9 39 1 0 9 40 1 0 10 41 1 0 11 42 1 0 11 43 1 0 15 44 1 0 15 45 1 0 16 46 1 0 16 47 1 0 17 48 1 0 17 49 1 0 18 50 1 0 18 51 1 0 19 52 1 0 19 53 1 0 19 54 1 0 23 55 1 0 23 56 1 0 24 57 1 0 24 58 1 0 25 59 1 0 25 60 1 0 26 61 1 0 26 62 1 0 27 63 1 0 27 64 1 0 27 65 1 0 M END