Mrv1572004261607002D 85 86 0 0 1 0 999 V2000 14.2990 -7.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9930 2.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5846 -6.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2785 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5846 -5.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2785 0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8701 -5.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5640 0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8701 -4.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5640 -0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1556 -4.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8496 -0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1556 -3.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8496 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4411 -2.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1351 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7267 -3.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4206 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0122 -2.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2977 -3.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5833 -2.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9917 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5833 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2772 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8688 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5628 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1543 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7254 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0351 2.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 2.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 2.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -1.6601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2471 2.7669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5200 2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 3.5873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3539 3.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 3.0444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3640 3.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 2.6995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1845 3.5394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 2.9582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -2.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 -0.8351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 4.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 4.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 4.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 1.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 0.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 0.7044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0885 1.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 -1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 -0.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 1.5294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 -2.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 2.4313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2635 0.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 0.4024 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 1.1169 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.4411 -4.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8701 -2.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7267 -4.1351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4206 -0.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0122 -2.0726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 -2.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8688 -3.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2977 -1.6601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1543 -2.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 -0.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 -1.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 3.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 4.3842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 3.8021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 2.2742 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 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 47 56 1 1 0 0 0 57 48 1 0 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 6 0 0 0 47 83 1 6 0 0 0 84 48 1 0 0 0 0 49 85 1 6 0 0 0 M END > CHEM036349 > chemdb > [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)[C@@]1([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-ROGRPRMCSA-N > C50H83N3O15P2 > 1028.168 > 1027.529942981 > 13 > 153 > 110.8669527616841 > 0 > 6 > 0 > 0 > {[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9E)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)phosphinic acid > 7.13 > 10.491201071110801 > -5.65 > 0 > 2 > -2 > 3.3455136300308213 > 2.5530786417973843 > 1.7769640264507793 > 264.25999999999993 > 284.8119999999999 > 43 > 0 > 2.29e-03 g/l > [(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy([hydroxy((2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9E)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy)phosphinic acid > 0 > CDP-DG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)) $$$$