HMDB0060061 RDKit 3D Sphingosine 1-phosphate (d16:1-P) 57 56 0 0 0 0 0 0 0 0999 V2000 -6.6848 2.7173 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6816 1.8630 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6913 0.3625 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4583 -0.1584 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3294 -1.5746 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1126 -2.2764 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8997 -1.4126 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 -2.1472 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4252 -1.2635 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 -0.0313 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 0.7866 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 -0.0605 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 -0.3536 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 -1.1827 0.1852 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8323 -2.3972 -0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 -0.3209 -0.3137 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8327 0.9478 0.6338 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 -0.3286 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7427 0.9682 -0.9438 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6585 2.1100 -0.2325 P 0 0 0 0 0 5 0 0 0 0 0 0 6.6912 3.4272 -0.2027 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0478 1.8738 1.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9839 2.5565 -1.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8782 3.7916 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4138 2.4336 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6574 2.7996 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6581 2.0704 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4016 2.1807 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8690 -0.1895 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5743 0.0480 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6385 0.4807 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6615 -0.1141 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2702 -2.1463 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1821 -1.4434 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9176 -3.1960 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0324 -2.5938 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 -1.1773 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8955 -0.4956 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 -3.0068 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 -2.5530 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -1.8546 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 -0.8665 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 0.5370 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 -0.3244 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 1.6653 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 1.0999 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 -0.3864 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 0.0403 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 -1.2647 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6528 -2.8001 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7241 0.1489 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 0.4451 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 1.2341 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0835 -0.4408 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9150 -1.0159 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0748 0.9340 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6481 1.8546 -1.0932 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 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 20 23 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 27 1 0 2 28 1 0 3 29 1 0 3 30 1 0 4 31 1 0 4 32 1 0 5 33 1 0 5 34 1 0 6 35 1 0 6 36 1 0 7 37 1 0 7 38 1 0 8 39 1 0 8 40 1 0 9 41 1 0 9 42 1 0 10 43 1 0 10 44 1 0 11 45 1 0 11 46 1 0 12 47 1 0 13 48 1 0 14 49 1 1 15 50 1 0 16 51 1 6 17 52 1 0 17 53 1 0 18 54 1 0 18 55 1 0 22 56 1 0 23 57 1 0 M END