Mrv0541 08131209122D 85 86 0 0 0 0 999 V2000 27.4621 3.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8741 -3.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1343 2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2019 -2.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3148 2.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7102 -2.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9869 1.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0380 -1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1674 1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5462 -0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8396 0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8741 -0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0200 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3823 0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5283 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7102 1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8561 1.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2184 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3644 2.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5448 2.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5462 2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2170 1.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3658 2.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3974 1.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6936 3.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9057 2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5132 3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0861 2.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8410 4.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5944 2.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6605 4.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9222 3.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9884 5.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4305 4.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8079 5.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7583 5.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6532 13.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8283 13.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2831 7.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4305 7.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6705 12.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1027 7.0952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3329 12.4943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.0730 12.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1357 6.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2666 5.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3245 13.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1064 13.5822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5982 12.9198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8429 12.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8980 12.9536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6679 12.2265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4231 12.9282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6440 6.8113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4470 5.5811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6521 13.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3533 14.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4378 11.4994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5095 9.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0237 8.9440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6109 11.3537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4402 10.1996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9553 6.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9388 8.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7651 11.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5944 6.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1201 12.2474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5944 10.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2666 9.2718 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.1027 10.6913 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.3313 -0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6922 -0.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.6756 1.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3989 1.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6922 3.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0545 3.4045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7087 1.0386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0696 0.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7583 1.4172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7749 2.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6109 7.7576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5131 12.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5067 13.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5171 14.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9652 13.6587 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 1 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 18 2 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 2 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 1 0 0 0 0 29 27 1 0 0 0 0 30 28 2 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 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 38 37 2 0 0 0 0 42 39 1 0 0 0 0 42 40 1 0 0 0 0 43 41 1 6 0 0 0 44 37 1 0 0 0 0 45 35 1 0 0 0 0 46 36 1 0 0 0 0 47 43 1 0 0 0 0 48 47 1 0 0 0 0 49 48 1 0 0 0 0 51 44 2 0 0 0 0 52 44 1 0 0 0 0 52 50 2 0 0 0 0 53 38 1 0 0 0 0 49 53 1 6 0 0 0 53 50 1 0 0 0 0 54 45 2 0 0 0 0 55 46 2 0 0 0 0 56 47 1 0 0 0 0 48 57 1 1 0 0 0 58 50 1 0 0 0 0 63 39 1 0 0 0 0 63 45 1 0 0 0 0 64 40 1 0 0 0 0 65 41 1 0 0 0 0 42 66 1 1 0 0 0 66 46 1 0 0 0 0 67 43 1 0 0 0 0 67 49 1 0 0 0 0 69 59 1 0 0 0 0 69 60 2 0 0 0 0 69 64 1 0 0 0 0 69 68 1 0 0 0 0 70 61 1 0 0 0 0 70 62 2 0 0 0 0 70 65 1 0 0 0 0 70 68 1 0 0 0 0 71 11 1 0 0 0 0 72 13 1 0 0 0 0 73 17 1 0 0 0 0 74 18 1 0 0 0 0 75 19 1 0 0 0 0 76 21 1 0 0 0 0 77 22 1 0 0 0 0 78 24 1 0 0 0 0 79 28 1 0 0 0 0 80 30 1 0 0 0 0 42 81 1 1 0 0 0 43 82 1 1 0 0 0 83 47 1 0 0 0 0 48 84 1 6 0 0 0 49 85 1 1 0 0 0 M END > BMDB0006999 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)C1([H])O)OC(=O)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C50H83N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-46(55)66-42(39-63-45(54)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)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/h11,13,17-19,21-22,24,28,30,37-38,42-43,47-49,56-57H,3-10,12,14-16,20,23,25-27,29,31-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b13-11-,19-17-,21-18-,24-22-,30-28-/t42-,43-,47?,48-,49-/m1/s1 > JHMUAQLWUZUICD-GOYMPKCVSA-N > C50H83N3O15P2 > 1028.1526 > 1027.529942025 > 13 > 111.46261089133634 > 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-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid > 7.13 > 9.793717205809354 > -5.65 > 0 > 2 > -2 > 3.244460536273672 > 2.5446504923955766 > 1.7745969025330874 > 264.25999999999993 > 284.8119999999999 > 43 > 0 > 2.29e-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-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid > 0 > BMDB0006999 > CDP-DG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)) > 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-CDP; 1-oleoyl-2-arachidonoyl-sn-glycero-3-cytidine-5'-diphosphate; CDP-DG(18:1/20:4); CDP-DG(18:1n9/20:4n6); CDP-DG(18:1w9/20:4w6); CDP-DG(38:5); CDP-Diacylglycerol(18:1/20:4); CDP-Diacylglycerol(18:1n9/20:4n6); CDP-Diacylglycerol(18:1w9/20:4w6); CDP-Diacylglycerol(38:5) $$$$