Mrv1652307102000112D 67 69 0 0 1 0 999 V2000 0.5479 2.1350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1194 2.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 1.3503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7869 2.1350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5319 1.3503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7779 0.6828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1977 -1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 -2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9122 -2.3185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6267 -1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3411 -2.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8838 -0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6267 -1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8838 0.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3127 0.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5983 0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1693 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2964 2.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8838 1.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 2.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5983 1.3941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3128 1.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 1.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8049 1.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 1.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 2.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 0.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 2.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 0.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 1.8065 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 1.8065 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5715 2.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 0.6828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 -0.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -0.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -0.1421 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -0.9671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 2.3898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 3.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 2.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 1.0128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4886 3.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3746 1.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3746 1.0129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 2.2504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7404 -1.9060 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0260 -3.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0260 -2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 -1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 -2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8826 -1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 -1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 -2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9752 -1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 -2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 -1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 -2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7687 -2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4831 -1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9121 -1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6265 -2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3410 -1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 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 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 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 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 > CDB005306 > CDB > CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 > YECLLIMZHNYFCK-RRNJGNTNSA-N > C39H66N7O17P3S > 1029.97 > 1029.344875861 > 17 > 133 > 103.13067839386497 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z)-octadeca-9,12-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 2.83 > 0.7636033955187075 > -3.08 > 1 > 3 > -4 > 1.9001207347761846 > 0.8209787813398228 > 4.006053268556904 > 363.6299999999999 > 248.0831 > 34 > 0 > 8.57e-01 g/l > linoleoyl-coa > 0 > CDB005306 > Linoleoyl-CoA $$$$