Mrv1652309042000402D 71 73 0 0 1 0 999 V2000 6.4407 -15.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4407 -16.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7261 -15.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7261 -17.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 -16.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 -15.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8698 -15.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 -17.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8697 -16.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5843 -15.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2986 -15.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5842 -17.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2985 -16.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0131 -15.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7274 -15.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0129 -17.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7273 -16.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4418 -15.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1562 -15.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4415 -17.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1560 -16.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2946 -17.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2946 -17.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5783 -16.7361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3248 -10.2196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6574 -9.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0699 -11.0041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9898 -10.2196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2447 -11.0041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5548 -11.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 -14.6733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1493 -14.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 -14.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 -13.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1493 -13.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 -12.1981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -12.1981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 -11.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 -9.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 -10.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 -9.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 -10.9605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4632 -10.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 -10.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9714 -10.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6216 -10.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 -9.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 -11.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7965 -9.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7965 -11.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 -10.5479 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.7965 -10.5479 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.2051 -9.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7597 -11.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9347 -12.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5849 -12.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7597 -12.4968 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.7597 -13.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1095 -9.9646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7228 -10.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4451 -9.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4372 -10.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7228 -11.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2655 -9.2969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1519 -10.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4373 -11.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1519 -11.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8662 -10.1040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 -15.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5783 -15.9110 0.0000 C 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 4 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 9 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 16 13 1 0 0 0 0 17 16 1 0 0 0 0 18 15 1 0 0 0 0 19 18 2 0 0 0 0 20 17 1 0 0 0 0 21 19 1 0 0 0 0 21 20 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 60 1 1 0 0 0 26 25 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 27 30 1 6 0 0 0 28 54 1 1 0 0 0 29 28 1 0 0 0 0 29 55 1 6 0 0 0 35 32 1 0 0 0 0 32 31 1 0 0 0 0 32 33 2 0 0 0 0 34 36 1 0 0 0 0 38 36 1 0 0 0 0 35 34 1 0 0 0 0 38 37 2 0 0 0 0 38 43 1 0 0 0 0 43 41 1 0 0 0 0 41 39 1 0 0 0 0 39 45 1 0 0 0 0 41 40 1 0 0 0 0 41 42 1 0 0 0 0 43 44 1 6 0 0 0 45 52 1 0 0 0 0 52 46 1 0 0 0 0 46 53 1 0 0 0 0 53 47 1 0 0 0 0 52 48 2 0 0 0 0 52 49 1 0 0 0 0 53 50 2 0 0 0 0 53 51 1 0 0 0 0 54 47 1 0 0 0 0 55 58 1 0 0 0 0 58 56 1 0 0 0 0 58 57 1 0 0 0 0 58 59 2 0 0 0 0 61 60 1 0 0 0 0 62 60 1 0 0 0 0 63 61 2 0 0 0 0 64 61 1 0 0 0 0 65 62 2 0 0 0 0 66 63 1 0 0 0 0 65 63 1 0 0 0 0 67 64 2 0 0 0 0 68 66 2 0 0 0 0 69 66 1 0 0 0 0 68 67 1 0 0 0 0 31 70 1 0 0 0 0 70 71 1 0 0 0 0 71 24 1 0 0 0 0 M END > FDB112414 > foodb > CCCCCCCC\C=C/CCCCCCCCCCCC(=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/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b12-11-/t32-,36-,37-,38+,42-/m1/s1 > OWGHRDKRIGXBJM-SPZFTOIUSA-N > C43H76N7O17P3S > 1088.09 > 1087.423126183 > 17 > 147 > 113.45027407210799 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(13Z)-docos-13-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 3.86 > 2.903799712185376 > -3.69 > 1 > 3 > -4 > 1.9001207347761846 > 0.8209787813398228 > 4.006053268556904 > 363.6299999999999 > 265.37050000000016 > 39 > 0 > 2.23e-01 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-{[2-({2-[(13Z)-docos-13-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > FDB112414 > Erucoyl-CoA $$$$