Mrv1652306222023572D 74 76 0 0 1 0 999 V2000 -8.6243 18.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 14.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 15.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8944 18.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3543 19.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5442 19.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2741 18.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4640 18.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1939 17.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3838 17.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1138 16.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3036 16.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 17.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0336 17.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4935 18.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 19.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2235 19.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4133 19.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 19.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 16.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 15.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 17.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 17.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1986 16.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1479 15.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7792 15.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2363 18.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0087 16.7232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0973 16.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 18.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4050 17.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1774 16.0782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3588 15.9761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0678 14.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1944 17.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8027 16.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 14.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3334 16.8883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6078 14.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7968 17.7276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 17.0350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 15.1641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3815 16.3603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9898 16.0363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0550 18.1506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0804 17.2384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 15.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 19.5296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7412 15.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 13.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 13.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1194 16.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1512 14.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3105 15.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6925 15.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0043 17.2215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1218 15.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 16.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6585 16.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 15.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6111 17.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9602 15.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0382 16.5673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1353 15.2379 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.8484 16.4114 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.4982 15.9436 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0631 18.1264 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6539 16.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0336 15.7877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5020 16.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8967 15.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7574 16.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 15.0082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9844 16.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 21 20 1 0 0 0 0 23 22 1 0 0 0 0 28 24 1 1 0 0 0 29 20 1 0 0 0 0 30 19 1 0 0 0 0 33 28 1 0 0 0 0 33 32 1 0 0 0 0 35 31 2 0 0 0 0 36 31 1 0 0 0 0 37 34 1 0 0 0 0 38 32 1 0 0 0 0 39 2 1 0 0 0 0 39 3 1 0 0 0 0 39 25 1 0 0 0 0 39 34 1 0 0 0 0 40 35 1 0 0 0 0 41 22 1 4 0 0 0 41 29 2 0 0 0 0 42 21 1 4 0 0 0 42 37 2 0 0 0 0 43 26 2 0 0 0 0 43 35 1 0 0 0 0 44 26 1 0 0 0 0 44 36 2 0 0 0 0 45 27 2 0 0 0 0 45 31 1 0 0 0 0 46 27 1 0 0 0 0 46 36 1 0 0 0 0 38 46 1 1 0 0 0 47 29 1 0 0 0 0 48 30 2 0 0 0 0 32 49 1 6 0 0 0 50 34 1 0 0 0 0 51 37 1 0 0 0 0 59 24 1 0 0 0 0 60 25 1 0 0 0 0 61 28 1 0 0 0 0 61 38 1 0 0 0 0 33 62 1 1 0 0 0 64 52 1 0 0 0 0 64 53 1 0 0 0 0 64 54 2 0 0 0 0 64 62 1 0 0 0 0 65 55 1 0 0 0 0 65 56 2 0 0 0 0 65 59 1 0 0 0 0 65 63 1 0 0 0 0 66 57 1 0 0 0 0 66 58 2 0 0 0 0 66 60 1 0 0 0 0 66 63 1 0 0 0 0 67 23 1 0 0 0 0 67 30 1 0 0 0 0 68 11 1 0 0 0 0 69 12 1 0 0 0 0 28 70 1 6 0 0 0 32 71 1 1 0 0 0 33 72 1 1 0 0 0 73 34 1 0 0 0 0 38 74 1 6 0 0 0 M END > CDB005304 > CDB > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=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)[C@]1([H])OP(O)(O)=O > InChI=1S/C39H68N7O17P3S/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/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34?,38-/m1/s1 > XDUHQPOXLUAVEE-ZXQNDDKTSA-N > C39H68N7O17P3S > 1031.98 > 1031.360524011 > 17 > 135 > 103.0255417634719 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z)-octadec-9-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 3.17 > 1.125525052185376 > -3.24 > 1 > 3 > -4 > 1.9001207347761846 > 0.8209787813398228 > 4.006053268556904 > 363.6299999999999 > 246.96650000000002 > 35 > 0 > 5.92e-01 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z)-octadec-9-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid > 0 > CDB005304 > Oleoyl-CoA $$$$