CDP-DG(16:1(9Z)/22:0) Mrv1652306201617092D 71 72 0 0 1 0 999 V2000 17.4451 -4.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4838 -4.5706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5226 -4.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4061 -4.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5612 -4.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7337 -5.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3206 -5.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4768 -4.2072 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.4768 -5.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8027 -4.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4768 -3.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8732 -4.1777 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.8732 -5.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1992 -4.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8732 -3.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1589 -6.7486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.8306 -6.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7371 -5.8702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.0550 -5.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1058 -5.8608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.8357 -7.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1528 -7.5601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1017 -5.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4120 -3.3822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4120 -4.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6975 -2.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6975 -4.6197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9830 -3.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9830 -4.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6976 -2.1447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1119 -4.5018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8468 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8468 -3.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1327 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4185 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7044 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9903 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2762 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5620 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8479 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1337 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3087 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5946 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8804 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0193 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0193 -6.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3052 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5910 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8769 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1627 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4486 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7344 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0203 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3062 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5920 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8779 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1637 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4496 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7354 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0213 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0223 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 8 4 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 12 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 14 23 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 1 0 0 0 18 19 1 0 0 0 0 18 17 1 0 0 0 0 18 27 1 1 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 20 23 1 1 0 0 0 21 17 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 32 5 1 0 0 0 0 32 33 2 0 0 0 0 32 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 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 6 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 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 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 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 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 M END > YMDB12382 > YMDB > [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC > InChI=1S/C50H91N3O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-46(55)66-42(39-63-45(54)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h14,16,37-38,42-43,47-49,56-57H,3-13,15,17-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b16-14-/t42-,43-,47+,48?,49-/m1/s1 > GBNKOZRFWUUBPD-YRAKAHRQSA-N > C50H91N3O15P2 > 1036.232 > 1035.592543238 > 12 > 161 > 116.12192433795872 > 0 > 5 > 0 > 0 > {[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-2-(docosanoyloxy)-3-[(9Z)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid > 7.29 > 11.862240112000002 > -5.78 > 0 > 2 > -2 > 3.2716255536258676 > 1.8631673662376511 > -0.03198989821723941 > 263.27 > 268.93309999999997 > 47 > 0 > 1.71e-03 g/l > [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2-(docosanoyloxy)-3-[(9Z)-hexadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid > 0 > YMDB12382 > CDP-DG(16:1(9Z)/22:0) $$$$