Mrv1572009081522022D 68 70 0 0 1 0 999 V2000 3.6937 -0.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 0.3972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7463 1.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 0.0769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 -0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 0.3187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4602 1.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 1.6652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1625 2.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7318 3.4102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 3.8227 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 4.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6024 4.6328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 4.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 3.9779 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 4.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6414 4.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 3.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 3.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0337 2.5810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3403 1.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 0.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2626 0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0423 -0.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 -0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 -1.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7991 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1954 -1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 -0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 -0.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 -0.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 0.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 -0.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2023 -1.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 -1.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 -2.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6892 -2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3885 -2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 2.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 1.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 2.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 2.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3205 2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0350 2.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7495 2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4640 2.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1784 2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8929 2.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6074 2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3218 2.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0363 2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7508 2.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4653 2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1797 2.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8942 2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6087 2.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8942 1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 1.5868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3840 2.3156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5225 0.9507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3113 1.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 6 1 1 0 0 0 9 10 1 0 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 9 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 23 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 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 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 11 65 1 0 0 0 0 65 66 1 6 0 0 0 65 67 1 0 0 0 0 37 67 1 0 0 0 0 67 68 1 6 0 0 0 M END > M2MDB006824 > M2MDB > CCCCCCC1CC2CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCC(C)C > InChI=1S/C48H87N3O15P2/c1-4-5-6-22-27-38-33-39-28-23-18-16-20-24-29-43(52)61-34-40(64-44(53)30-25-19-15-13-11-9-7-8-10-12-14-17-21-26-37(2)3)35-62-67(57,58)66-68(59,60)63-36-41(46(55)45(38)54)65-47(39)51-32-31-42(49)50-48(51)56/h31-32,37-41,45-47,54-55H,4-30,33-36H2,1-3H3,(H,57,58)(H,59,60)(H2,49,50,56)/t38?,39?,40-,41-,45+,46-,47-/m1/s1 > CAXSNACJQOBXBE-OQAXZZHPSA-N > C48H87N3O15P2 > 1008.178 > 1007.561243109 > 12 > 155 > 109.19139293004629 > 0 > 5 > 0 > 0 > (1R,9R,23S,24S,26R)-26-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-22-hexyl-4,6,23,24-tetrahydroxy-4,6,12-trioxo-3,5,7,11,25-pentaoxa-4λ⁵,6λ⁵-diphosphabicyclo[18.4.2]hexacosan-9-yl 17-methyloctadecanoate > 5.34 > 9.939388051047676 > -4.86 > 1 > 3 > -2 > 3.2723061556191335 > 1.8788843765117589 > 0.5374442061464683 > 263.27 > 256.86430000000007 > 24 > 0 > 1.39e-02 g/l > (1R,9R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-22-hexyl-4,6,23,24-tetrahydroxy-4,6,12-trioxo-3,5,7,11,25-pentaoxa-4λ⁵,6λ⁵-diphosphabicyclo[18.4.2]hexacosan-9-yl 17-methyloctadecanoate > 0 > ECMDB24707 > CDP-DG(17:0cycw7c/19:iso) $$$$