Mrv0541 08131209112D 89 90 0 0 0 0 999 V2000 22.6115 21.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0897 15.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4370 20.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7007 14.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0480 19.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4863 15.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8734 19.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0973 14.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0878 18.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8829 14.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9133 18.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4939 14.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1277 17.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2795 14.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5167 18.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8905 13.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7311 18.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6761 14.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5565 17.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1675 16.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9930 15.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6040 15.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2871 13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3895 15.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0726 13.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5641 16.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6837 13.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3497 16.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4692 13.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9607 16.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0802 13.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7463 16.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8658 13.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3573 15.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4768 12.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1827 15.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2624 12.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7937 14.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7989 5.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0568 6.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2700 12.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6666 11.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5180 10.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0556 12.3591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7700 9.4543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.9913 5.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8734 12.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6191 13.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5537 9.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5506 8.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7650 8.1195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.6995 7.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7334 4.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4416 6.3837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5071 7.3358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6988 11.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8336 13.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2229 9.6788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2162 7.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1497 7.7825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6175 12.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5088 10.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2453 11.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2078 11.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6590 12.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4522 12.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7117 10.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2301 13.1655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2826 8.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6742 10.9481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0632 11.5024 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.4597 11.2001 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.8336 20.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4844 18.6081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6770 17.7922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2394 17.0348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1201 18.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7709 17.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2074 15.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4294 14.6269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9531 17.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7895 17.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9208 17.2475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1429 16.1388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8810 11.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.1215 10.2007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.7141 10.0057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.2870 8.7432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.3461 7.5339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 2 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 2 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 23 18 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 2 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 2 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 40 39 2 0 0 0 0 44 41 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 6 0 0 0 46 39 1 0 0 0 0 47 37 1 0 0 0 0 48 38 1 0 0 0 0 49 45 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 53 46 2 0 0 0 0 54 46 1 0 0 0 0 54 52 2 0 0 0 0 55 40 1 0 0 0 0 51 55 1 6 0 0 0 55 52 1 0 0 0 0 56 47 2 0 0 0 0 57 48 2 0 0 0 0 58 49 1 0 0 0 0 50 59 1 1 0 0 0 60 52 1 0 0 0 0 65 41 1 0 0 0 0 65 47 1 0 0 0 0 66 42 1 0 0 0 0 67 43 1 0 0 0 0 44 68 1 6 0 0 0 68 48 1 0 0 0 0 69 45 1 0 0 0 0 69 51 1 0 0 0 0 71 61 1 0 0 0 0 71 62 2 0 0 0 0 71 66 1 0 0 0 0 71 70 1 0 0 0 0 72 63 1 0 0 0 0 72 64 2 0 0 0 0 72 67 1 0 0 0 0 72 70 1 0 0 0 0 73 5 1 0 0 0 0 74 7 1 0 0 0 0 75 11 1 0 0 0 0 76 13 1 0 0 0 0 77 17 1 0 0 0 0 78 19 1 0 0 0 0 79 21 1 0 0 0 0 80 22 1 0 0 0 0 81 26 1 0 0 0 0 82 28 1 0 0 0 0 83 32 1 0 0 0 0 84 34 1 0 0 0 0 44 85 1 6 0 0 0 45 86 1 1 0 0 0 87 49 1 0 0 0 0 50 88 1 6 0 0 0 51 89 1 1 0 0 0 M END > BMDB0006985 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)C1([H])O > InChI=1S/C52H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-48(57)68-44(41-65-47(56)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h5,7,11,13,17,19,21-22,26,28,32,34,39-40,44-45,49-51,58-59H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t44-,45-,49?,50-,51-/m1/s1 > RNRRBCONAMXMKQ-QLAWUQKHSA-N > C52H85N3O15P2 > 1054.1899 > 1053.545592089 > 13 > 113.81045513035288 > 0 > 6 > 0 > 0 > [({[(2R,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid > 7.40 > 10.32093287920987 > -5.90 > 0 > 2 > -2 > 3.2444605362575643 > 2.544650492390115 > 1.774596902519169 > 264.25999999999993 > 295.13059999999984 > 44 > 0 > 1.33e-03 g/l > {[(2R,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxyphosphinic acid > 0 > BMDB0006985 > CDP-DG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) > 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-CDP; 1-stearoyl-2-docosahexaenoyl-sn-glycero-3-cytidine-5'-diphosphate; CDP-DG(18:0/22:6); CDP-DG(18:0/22:6n3); CDP-DG(18:0/22:6w3); CDP-DG(40:6); CDP-Diacylglycerol(18:0/22:6); CDP-Diacylglycerol(18:0/22:6n3); CDP-Diacylglycerol(18:0/22:6w3); CDP-Diacylglycerol(40:6) $$$$