Mrv1572004261606592D 73 74 0 0 1 0 999 V2000 14.7822 -3.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7954 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7822 -2.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0809 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0677 -2.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3664 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0677 -1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6520 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3532 -1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9375 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3532 -0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6388 -0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5085 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6388 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7941 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9243 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2098 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4953 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7809 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0664 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3519 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9362 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2217 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9230 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2085 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 5.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0651 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 2.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 5.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 1.2008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4447 5.6278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3224 5.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 6.4483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5515 6.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 5.9053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1664 6.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 5.5604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9869 6.4003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 5.8191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 -0.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 2.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 7.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 7.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 7.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 4.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8112 3.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 3.5653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 4.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 1.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 2.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 4.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 0.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 5.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 3.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 3.2633 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.8737 3.9778 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.9243 -0.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3532 1.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0651 1.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 6.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 7.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 6.6630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 5.1351 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 1 0 0 0 0 14 12 1 0 0 0 0 15 13 2 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 17 1 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 22 19 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 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 34 33 2 0 0 0 0 38 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 1 0 0 0 40 33 1 0 0 0 0 41 31 1 0 0 0 0 42 32 1 0 0 0 0 43 39 1 0 0 0 0 44 43 1 0 0 0 0 45 44 1 0 0 0 0 47 40 2 0 0 0 0 48 40 1 0 0 0 0 48 46 2 0 0 0 0 49 34 1 0 0 0 0 45 49 1 1 0 0 0 49 46 1 0 0 0 0 50 41 2 0 0 0 0 51 42 2 0 0 0 0 43 52 1 1 0 0 0 53 44 1 0 0 0 0 54 46 1 0 0 0 0 59 35 1 0 0 0 0 59 41 1 0 0 0 0 60 36 1 0 0 0 0 61 37 1 0 0 0 0 38 62 1 6 0 0 0 62 42 1 0 0 0 0 63 39 1 0 0 0 0 63 45 1 0 0 0 0 65 55 1 0 0 0 0 65 56 2 0 0 0 0 65 60 1 0 0 0 0 65 64 1 0 0 0 0 66 57 1 0 0 0 0 66 58 2 0 0 0 0 66 61 1 0 0 0 0 66 64 1 0 0 0 0 67 13 1 0 0 0 0 68 15 1 0 0 0 0 38 69 1 6 0 0 0 39 70 1 6 0 0 0 43 71 1 6 0 0 0 72 44 1 0 0 0 0 45 73 1 6 0 0 0 M END > CHEM036336 > chemdb > [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)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C46H83N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-41(50)59-35-38(62-42(51)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)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/h13,15,33-34,38-39,43-45,52-53H,3-12,14,16-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/b15-13+/t38-,39-,43+,44?,45-/m1/s1 > JYZDWTGASQILGK-DOJPNFAWSA-N > C46H83N3O15P2 > 980.124 > 979.529942981 > 13 > 149 > 107.7251847907653 > 0 > 6 > 0 > 0 > {[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({[(2R)-2-(hexadecanoyloxy)-3-[(11E)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid > 6.61 > 10.160613013476112 > -5.31 > 0 > 2 > -2 > 3.3455136300308417 > 2.553078641797392 > 1.7769640264507989 > 264.25999999999993 > 261.9416000000001 > 43 > 0 > 4.84e-03 g/l > [(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy([(2R)-2-(hexadecanoyloxy)-3-[(11E)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid > 0 > CDP-DG(18:1(11Z)/16:0) $$$$