Mrv0541 08131209122D 85 86 0 0 0 0 999 V2000 8.9622 -4.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8996 3.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6766 -3.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1851 3.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3911 -4.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1851 2.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1056 -3.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4707 1.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1056 -2.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4707 1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8201 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7562 0.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8201 -1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7562 -0.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1056 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0417 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1056 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0417 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3911 -0.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6766 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3273 -1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9622 -0.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6128 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2477 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8983 -1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2477 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1838 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5332 -1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 -1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8188 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1043 -1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 -1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3898 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 -1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 2.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 2.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8175 -1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 2.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 -1.3189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6260 3.1080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1411 3.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5398 3.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 4.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3203 3.3856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9851 3.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 3.0406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 3.8805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 3.2993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -2.5564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 -0.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 4.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 4.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 4.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8175 1.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 0.7436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 1.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 2.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 -1.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8175 -0.0814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 1.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2464 -1.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 2.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 0.7436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8175 0.7436 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 1.4580 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.3911 -5.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8201 -4.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5345 -2.9689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5345 -1.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8201 -0.0814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7562 -1.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3911 0.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3273 -2.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9622 0.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5332 -0.0814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8175 -0.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 3.7669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 3.9141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 4.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 4.0775 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 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 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 17 1 0 0 0 0 76 18 1 0 0 0 0 77 19 1 0 0 0 0 78 21 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 > BMDB0007000 > 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)CCCCCCC\C([H])=C(\[H])CCCCCCCC)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/h5,7,11,13,17-19,21-22,24,37-38,42-43,47-49,56-57H,3-4,6,8-10,12,14-16,20,23,25-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b7-5-,13-11-,19-17-,21-18-,24-22-/t42-,43-,47?,48-,49-/m1/s1 > LIAVCDZTJPIMRK-CRKIPQFXSA-N > C50H83N3O15P2 > 1028.1526 > 1027.529942025 > 13 > 112.01560864547045 > 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-[(9Z)-octadec-9-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 > 2.08e-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-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid > 0 > BMDB0007000 > CDP-DG(18:1(9Z)/20:4(8Z,11Z,14Z,17Z)) > 1-(9Z-octadecenoyl)-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-CDP; 1-oleoyl-2-eicsoate; 1-oleoyl-2-eicsoatetraenoyl-sn-glycero-3-cytidine-5'-diphosphate; 1-oleoyl-2-eicsoic acid; CDP-DG(18:1/20:4); CDP-DG(18:1n9/20:4n3); CDP-DG(18:1w9/20:4w3); CDP-DG(38:5); CDP-Diacylglycerol(18:1/20:4); CDP-Diacylglycerol(18:1n9/20:4n3); CDP-Diacylglycerol(18:1w9/20:4w3); CDP-Diacylglycerol(38:5) $$$$