Mrv0541 08131209112D 85 86 0 0 0 0 999 V2000 29.9647 2.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4647 -1.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5522 1.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8772 -1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7272 1.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4647 -0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3147 0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8772 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4897 0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4647 0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0772 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8772 1.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2522 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4647 2.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8397 0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8772 3.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2522 1.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7022 3.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8397 2.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0147 2.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1147 3.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6022 1.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9397 3.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7772 1.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3522 4.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3647 2.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1772 4.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5397 2.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5897 5.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1272 3.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4147 5.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5397 3.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8272 5.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1272 4.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6522 5.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5397 5.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4003 13.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5798 13.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3022 7.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5397 8.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2542 12.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1272 7.3155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.9687 12.5378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.7358 12.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0647 6.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1272 5.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0549 13.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8619 13.5298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2744 12.8154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4304 11.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5563 12.4704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2509 11.8892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0949 12.7291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6522 7.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3022 5.8865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4418 13.9103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1974 14.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9455 11.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8253 9.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2542 9.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1272 11.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8253 10.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8897 6.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1272 8.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2542 11.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5397 6.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7223 12.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9522 10.1733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5397 9.4589 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.5397 10.8878 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.4897 -0.5437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8397 -0.5437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6397 2.3142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4647 3.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.0772 1.5997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2522 3.0286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0147 0.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3647 0.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1272 1.5997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3022 3.0286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7147 8.0299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1648 12.7234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2300 13.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3427 14.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7237 13.5073 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 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 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 14 1 0 0 0 0 74 16 1 0 0 0 0 75 17 1 0 0 0 0 76 19 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 > BMDB0006991 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=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/h11,13-14,16-17,19,22,24,28,30,37-38,42-43,47-49,56-57H,3-10,12,15,18,20-21,23,25-27,29,31-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b13-11-,16-14-,19-17-,24-22-,30-28-/t42-,43-,47?,48-,49-/m1/s1 > VKSATYKCIFBIGQ-ZQTPQWPGSA-N > C50H83N3O15P2 > 1028.1526 > 1027.529942025 > 13 > 111.63410012158576 > 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-[(11Z)-octadec-11-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 > 2.30e-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-[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid > 0 > BMDB0006991 > CDP-DG(18:1(11Z)/20:4(5Z,8Z,11Z,14Z)) > 1-(11Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-CDP; 1-vaccenoyl-2-arachidonoyl-sn-glycero-3-cytidine-5'-diphosphate; CDP-DG(18:1/20:4); CDP-DG(18:1n7/20:4n6); CDP-DG(18:1w7/20:4w6); CDP-DG(38:5); CDP-Diacylglycerol(18:1/20:4); CDP-Diacylglycerol(18:1n7/20:4n6); CDP-Diacylglycerol(18:1w7/20:4w6); CDP-Diacylglycerol(38:5) $$$$