Mrv1572009081522062D 68 70 0 0 1 0 999 V2000 4.1223 -0.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 -0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 -0.0282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 0.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -0.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 -1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7826 -1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 -0.3871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6853 0.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 0.8562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1969 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 2.6688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 3.1336 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 3.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 3.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1813 3.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 3.3767 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 4.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 3.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7947 3.1336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 2.0238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7052 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4196 2.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1341 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1341 3.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8486 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5630 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2775 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9920 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7065 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4209 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1354 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8499 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5643 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2788 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9933 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7078 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4222 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1367 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8512 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5656 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2801 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5656 3.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2921 1.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3538 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 0.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 -1.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4096 -2.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 -2.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -2.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 -1.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3743 -1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 -1.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -2.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3415 -2.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 -3.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9374 -3.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 -3.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 0.6726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2950 1.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 -0.0260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0698 0.1122 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 1 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 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 43 45 1 0 0 0 0 23 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 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 9 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 63 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 58 67 1 0 0 0 0 67 68 1 6 0 0 0 M END > M2MDB006852 > M2MDB > CCCCCCC1CC2CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O > InChI=1S/C48H87N3O15P2/c1-4-5-6-22-27-38-33-39-28-23-18-16-20-25-30-44(53)64-40(34-61-43(52)29-24-19-15-13-11-9-7-8-10-12-14-17-21-26-37(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 > ZOECLVSHDMHVCE-OQAXZZHPSA-N > C48H87N3O15P2 > 1008.178 > 1007.561243109 > 12 > 155 > 111.5071129086395 > 0 > 5 > 0 > 0 > [(1R,9R,22S,23S,25R)-25-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-21-hexyl-4,6,22,23-tetrahydroxy-4,6,11-trioxo-3,5,7,10,24-pentaoxa-4λ⁵,6λ⁵-diphosphabicyclo[17.4.2]pentacosan-9-yl]methyl 17-methyloctadecanoate > 5.36 > 9.939388051047676 > -4.87 > 1 > 3 > -2 > 3.2723061556191335 > 1.8788843765117589 > 0.5374442061464683 > 263.27 > 256.86430000000007 > 25 > 0 > 1.34e-02 g/l > [(1R,9R,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-21-hexyl-4,6,22,23-tetrahydroxy-4,6,11-trioxo-3,5,7,10,24-pentaoxa-4λ⁵,6λ⁵-diphosphabicyclo[17.4.2]pentacosan-9-yl]methyl 17-methyloctadecanoate > 0 > ECMDB24735 > CDP-DG(19:iso/17:0cycw7c) $$$$