Mrv0541 08131209122D 85 86 0 0 0 0 999 V2000 9.2351 -3.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3412 3.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9495 -2.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6267 2.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6640 -3.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6267 1.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3785 -2.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9122 1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3785 -2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9122 0.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0930 -1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1978 0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0930 -0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1978 -0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3785 -0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4833 -0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3785 0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7688 -0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6640 0.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9495 0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0543 -0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2351 0.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 -0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5206 0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 -0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5206 -0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 -0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8061 -0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 -0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3772 -0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 -0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6627 -0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 -0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 -0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 3.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 3.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 -0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 3.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 -0.4790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8989 3.9480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8682 3.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 -0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 4.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0057 4.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5932 4.2255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7122 4.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 3.8805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 4.7205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 4.1393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -1.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 0.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 5.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 5.6936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 5.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 2.4085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2654 1.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 1.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 3.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 -0.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 0.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 2.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5193 -0.8915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1452 3.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 1.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 1.5835 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 2.2980 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.6640 -4.1915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0930 -3.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8074 -2.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8074 -0.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9122 -0.8915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4833 -1.7165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0930 0.7585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6640 1.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2351 1.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8061 0.7585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 -0.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 4.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6376 4.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 5.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 4.9174 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 2 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 1 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 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 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 1 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 1 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 6 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 5 1 0 0 0 0 72 7 1 0 0 0 0 73 11 1 0 0 0 0 74 13 1 0 0 0 0 75 14 1 0 0 0 0 76 16 1 0 0 0 0 77 17 1 0 0 0 0 78 19 1 0 0 0 0 79 22 1 0 0 0 0 80 24 1 0 0 0 0 42 81 1 1 0 0 0 43 82 1 6 0 0 0 83 47 1 0 0 0 0 48 84 1 1 0 0 0 49 85 1 6 0 0 0 M END > BMDB0006992 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C([H])=C(\[H])CCCCCC)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/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/h5,7,11,13-14,16-17,19,22,24,37-38,42-43,47-49,56-57H,3-4,6,8-10,12,15,18,20-21,23,25-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b7-5-,13-11-,16-14-,19-17-,24-22-/t42-,43-,47?,48-,49-/m1/s1 > POTUYISZWXOXIP-QSUFMKCUSA-N > C50H83N3O15P2 > 1028.1526 > 1027.529942025 > 13 > 112.09223522745056 > 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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid > 7.08 > 9.793717205809354 > -5.69 > 0 > 2 > -2 > 3.2444605362736954 > 2.544650492395584 > 1.7745969025331072 > 264.25999999999993 > 284.8119999999999 > 43 > 0 > 2.09e-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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid > 0 > BMDB0006992 > CDP-DG(18:1(11Z)/20:4(8Z,11Z,14Z,17Z)) > 1-(11Z-octadecenoyl)-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-CDP; 1-vaccenoyl-2-eicsoate; 1-vaccenoyl-2-eicsoatetraenoyl-sn-glycero-3-cytidine-5'-diphosphate; 1-vaccenoyl-2-eicsoic acid; CDP-DG(18:1/20:4); CDP-DG(18:1n7/20:4n3); CDP-DG(18:1w7/20:4w3); CDP-DG(38:5); CDP-Diacylglycerol(18:1/20:4); CDP-Diacylglycerol(18:1n7/20:4n3); CDP-Diacylglycerol(18:1w7/20:4w3); CDP-Diacylglycerol(38:5) $$$$