CDP-DG(16:0/18:3(6Z,9Z,12Z)) Mrv1652303302022342D 67 68 0 0 0 0 999 V2000 17.4446 -4.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4834 -4.5705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5222 -4.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4057 -4.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5609 -4.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7333 -5.6805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3202 -5.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4763 -4.2071 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.4763 -5.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8022 -4.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4763 -3.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8727 -4.1776 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.8727 -5.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1986 -4.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8727 -3.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1583 -6.7484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.8299 -6.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7364 -5.8701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.0544 -5.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1052 -5.8606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.8350 -7.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1522 -7.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1011 -5.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4113 -3.3821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4113 -4.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6968 -2.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6968 -4.6196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9824 -3.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9824 -4.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6969 -2.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1112 -4.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8465 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8465 -3.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1324 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4183 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7041 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9900 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2759 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5618 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8477 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1335 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4194 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7053 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9912 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2770 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5629 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8488 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1347 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0189 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0189 -6.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3048 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5907 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8765 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1624 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4483 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6233 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9092 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1951 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3701 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6559 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1168 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4027 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9744 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2603 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 2 6 1 6 0 0 0 2 7 1 1 0 0 0 8 4 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 12 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 16 17 1 1 0 0 0 18 19 1 0 0 0 0 18 17 1 1 0 0 0 20 16 1 1 0 0 0 19 20 1 0 0 0 0 21 17 1 0 0 0 0 22 16 1 0 0 0 0 23 20 1 0 0 0 0 14 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 26 30 1 0 0 0 0 25 31 2 0 0 0 0 18 27 1 0 0 0 0 49 6 1 0 0 0 0 32 5 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 M END > CDB003290 > CDB > [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC > InChI=1S/C46H79N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(51)62-38(35-59-41(50)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h11,13,17-18,22,24,33-34,38-39,43-45,52-53H,3-10,12,14-16,19-21,23,25-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/b13-11-,18-17-,24-22-/t38-,39-,43+,44?,45-/m1/s1 > RSHWFSOVHGTCJZ-SRNHZRAWSA-N > C46H79N3O15P2 > 976.092 > 975.498642852 > 12 > 145 > 105.47901493444445 > 0 > 5 > 0 > 0 > {[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-3-(hexadecanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid > 6.49 > 9.36012213866667 > -5.35 > 0 > 2 > -2 > 3.2716255536258676 > 1.8631673662376511 > -0.03198989821723941 > 263.27 > 252.76230000000004 > 41 > 0 > 4.38e-03 g/l > [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-3-(hexadecanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid > 0 > CDB003290 > CDP-DG(16:0/18:3(6Z,9Z,12Z)) $$$$