Mrv1652309042000322D 75 77 0 0 1 0 999 V2000 12.6094 -1.4577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9420 -0.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3545 -2.2423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2745 -1.4577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5295 -2.2423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8394 -2.9098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 -5.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6065 -5.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1492 -5.9112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4348 -5.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 -5.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -4.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4348 -4.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -3.4362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 -3.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8920 -2.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -1.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5900 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -2.1986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7486 -1.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6065 -1.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2565 -1.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9065 -1.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4315 -0.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4315 -2.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0815 -0.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0815 -2.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4315 -1.7861 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.0815 -1.7861 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.4899 -1.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0445 -2.9098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2195 -3.7348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8695 -3.7348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0445 -3.7348 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.0445 -4.5597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3940 -1.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0072 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7296 -0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7216 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0072 -2.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5501 -0.5353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4361 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7217 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4361 -2.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1505 -1.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3210 -5.4987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0353 -6.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0353 -5.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1801 -5.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4656 -5.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7511 -5.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0367 -5.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3222 -5.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6077 -5.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8933 -5.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1788 -5.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4644 -5.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7499 -5.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8946 -5.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6090 -5.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3235 -5.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0380 -5.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7524 -5.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4669 -5.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1814 -5.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8959 -5.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6103 -5.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3248 -5.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0393 -5.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7538 -5.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4682 -5.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1827 -5.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8972 -5.4985 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 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 8 48 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 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 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 50 60 1 0 0 0 0 51 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 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 56 55 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 M END > YMDB00537 > YMDB > CCCCCCCCCCCCCCCCCCCCCCCCCC(=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/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1 > FHLYYFPJDVYWQH-CPIGOPAHSA-N > C47H86N7O17P3S > 1146.209 > 1145.501374587 > 17 > 161 > 123.71002173313691 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(hexacosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 4.87 > 5.043996028852043 > -4.67 > 1 > 3 > -4 > 1.9001207347761846 > 0.8209787813398228 > 4.006053268556904 > 363.6299999999999 > 282.6579 > 44 > 0 > 2.48e-02 g/l > cerotoyl-coa > 0 > YMDB00537 > hexacosanoyl-CoA > C26:0-CoA; C26:0-coenzyme A; cerotoyl-CoA; cerotoyl-coenzyme A; hexacosanoyl-CoA (N-C26:0CoA); hexacosanoyl-coenzyme A $$$$