Mrv1652309102119402D 70 69 0 0 1 0 999 V2000 20.7794 -20.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4210 -21.3549 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 21.9397 -20.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9024 -21.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0627 -21.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9343 -22.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5759 -23.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4476 -24.0221 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.2626 -24.1504 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 21.6327 -23.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3193 -24.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5494 -25.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4210 -25.9483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6511 -26.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0095 -25.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2396 -26.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1112 -26.8374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5979 -25.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8280 -25.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1864 -25.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4165 -25.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7748 -25.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0049 -25.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3633 -24.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5934 -25.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9517 -24.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1818 -24.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5402 -24.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7703 -24.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1286 -24.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3587 -24.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7171 -23.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9472 -24.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3055 -23.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5356 -24.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8940 -23.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 -23.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4824 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -23.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 -23.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0627 -26.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8326 -26.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9609 -25.3556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4742 -26.6892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3459 -27.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2441 -26.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8858 -26.9115 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 25.6557 -26.6151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.2973 -27.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0672 -26.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7089 -27.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4788 -27.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1204 -27.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8903 -27.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0187 -26.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7886 -26.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9169 -25.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2753 -24.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4036 -24.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7620 -23.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8903 -22.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2487 -22.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7840 -25.8002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.1424 -25.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5540 -25.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6823 -24.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4522 -24.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5805 -23.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9389 -23.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3505 -23.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 13 41 1 6 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 6 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 48 47 1 1 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 48 63 1 0 0 0 0 63 64 1 1 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 M CHG 2 2 1 9 -1 M END > HMDB0288628 > hmdb > CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O > InChI=1S/C55H101N2O11PS/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-43-54(61)65-46-49(47-67-69(63,64)66-45-44-57(3,4)5)68-55(62)50(56)48-70-52(51(58)40-39-42-53(59)60)41-37-35-33-31-29-19-17-15-13-11-9-7-2/h15,17,29,31,33,35,37,41,49-52,58H,6-14,16,18-28,30,32,34,36,38-40,42-48,56H2,1-5H3,(H-,59,60,63,64)/b17-15-,31-29-,35-33+,41-37+/t49-,50+,51+,52-/m1/s1 > QFWGHIFZWZVLIF-CNKATFKJSA-N > C55H101N2O11PS > 1029.45 > 1028.686370252 > 8 > 171 > 125.68314299940414 > 0 > 3 > 0 > 0 > (2-{[(2R)-2-{[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanoyl]oxy}-3-(tetracosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium > 3.81 > 8.758183011749448 > -7.46 > 0 > 0 > 0 > 4.153181394595635 > 1.8528654076255733 > 7.028973745919048 > 194.74 > 303.2092 > 52 > 0 > 3.77e-05 g/l > (2-{[(2R)-2-{[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanoyl]oxy}-3-(tetracosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium > 0 > HMDB0288628 > PC(24:0/LTE4) $$$$