Mrv1652304202022052D 74 76 0 0 1 0 999 V2000 41.1958 -7.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1958 -8.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1377 -7.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.0796 -7.8697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.0796 -8.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1377 -9.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.1614 -7.5337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.5221 -8.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1614 -9.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.1377 -6.3781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.7070 -11.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4577 -11.4664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.0717 -10.6279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.0823 -9.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.1253 -10.5892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6998 -12.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4133 -12.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.0637 -9.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8892 -9.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3353 -12.0495 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 37.3353 -11.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4391 -12.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.9438 -13.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9650 -9.2110 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 35.9650 -8.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0129 -9.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5735 -10.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0887 -9.2390 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 34.0887 -8.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1366 -9.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6972 -10.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2697 -9.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9816 -9.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6986 -9.2660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4106 -9.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1276 -9.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8395 -9.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5564 -9.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2683 -9.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9853 -9.2923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7023 -9.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4193 -9.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2238 -10.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2165 -10.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2633 -10.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5593 -8.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4267 -8.6694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.4055 -10.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5527 -9.6653 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4294 -9.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1438 -9.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8523 -9.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5667 -9.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2811 -9.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9955 -9.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7105 -9.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4249 -9.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1393 -9.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8537 -9.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5681 -9.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2826 -9.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9911 -9.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6996 -9.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4140 -9.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1284 -9.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8428 -9.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5572 -9.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2716 -9.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9865 -9.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7010 -9.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4154 -9.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1298 -9.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8383 -9.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8383 -8.4345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 3 10 1 0 0 0 0 12 11 1 1 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 1 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 15 9 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 2 0 0 0 0 24 19 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 28 29 2 0 0 0 0 28 26 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 30 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 39 45 2 0 0 0 0 40 46 1 6 0 0 0 40 47 1 1 0 0 0 35 48 2 0 0 0 0 32 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 56 55 2 0 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 2 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 61 2 0 0 0 0 63 62 1 0 0 0 0 64 63 1 0 0 0 0 65 64 2 0 0 0 0 66 65 1 0 0 0 0 67 66 1 0 0 0 0 68 67 1 0 0 0 0 69 68 1 0 0 0 0 70 69 1 0 0 0 0 71 70 1 0 0 0 0 72 71 1 0 0 0 0 73 72 1 0 0 0 0 74 73 2 0 0 0 0 49 73 1 0 0 0 0 M END > FDB112375 > foodb > [H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-/t34-,38?,39+,40+,44-/m1/s1 > OKOXEYTYHDPTEW-RUHNTKSMSA-N > C45H74N7O17P3S > 1110.092 > 1109.407474203 > 17 > 147 > 110.71408228434264 > 0 > 9 > 0 > 0 > {[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 4.28 > 2.7071720721853745 > -3.90 > 1 > 3 > -4 > 1.9001207347761868 > 0.820978781339821 > 4.006053268556904 > 363.6299999999999 > 277.9223 > 38 > 0 > 1.39e-01 g/l > [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid > 0 > FDB112375 > Tetracosatetraenoyl CoA $$$$