Mrv1652309042000402D 76 78 0 0 1 0 999 V2000 18.3960 -10.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5243 -9.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8827 -9.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1127 -9.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4711 -9.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7012 -9.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0596 -9.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2896 -9.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6480 -8.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8781 -9.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2942 -9.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9358 -10.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4225 -8.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1925 -8.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8341 -9.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6040 -8.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2456 -9.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0156 -9.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1439 -8.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9138 -7.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5555 -8.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3254 -8.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4537 -7.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9670 -8.6499 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 26.7369 -8.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3786 -8.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1485 -8.5758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7901 -9.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6618 -9.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5600 -8.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2017 -9.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9716 -9.0203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6132 -9.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4849 -10.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3831 -9.2426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.2548 -10.0575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.0248 -9.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5115 -8.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3264 -8.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6965 -8.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6398 -7.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4097 -7.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5381 -6.5014 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 34.3530 -6.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7231 -6.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6664 -5.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4363 -5.3901 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 34.7327 -6.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1400 -4.6201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2062 -5.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3346 -4.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1045 -3.9824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 36.0190 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3173 -3.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1411 -3.1414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 37.9617 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.5898 -2.4491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.2935 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9342 -1.1594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.6265 -1.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4232 -1.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6360 -0.5968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.0071 -1.9767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.7943 -2.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9976 -2.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.4137 -2.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4375 -3.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6097 -4.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.2346 -4.1241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7968 -4.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7529 -3.6073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.8407 -5.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.1492 -5.7049 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 35.6993 -5.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.5992 -6.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4577 -6.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 26 1 4 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 4 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 1 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 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 2 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 52 51 1 1 0 0 0 52 53 1 6 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 6 0 0 0 55 57 1 1 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 2 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 57 66 1 0 0 0 0 60 66 1 0 0 0 0 55 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 67 70 1 0 0 0 0 52 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 73 76 2 0 0 0 0 M END > FDB112413 > foodb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O > InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b12-11-/t30-,34?,35?,36+,40-/m1/s1 > ZDRKXADSROCWCG-WWGPTAPKSA-N > C41H72N7O17P3S > 1060.04 > 1059.391826054 > 19 > 141 > 107.6911539891542 > 0 > 9 > 0 > 0 > (2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(11Z)-icos-11-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid > 3.66 > 2.2769330896395688 > -3.84 > 1 > 3 > -4 > 1.8864429258961062 > 0.8191568826489903 > 6.431293194740969 > 370.60999999999996 > 257.21190000000007 > 37 > 0 > 1.53e-01 g/l > (2R)-4-[({[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(11Z)-icos-11-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid > 0 > FDB112413 > Gondoyl-CoA $$$$