Mrv0541 02231218542D 67 69 0 0 0 0 999 V2000 21.2640 -9.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5103 -9.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8429 -9.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0892 -9.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4218 -9.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6681 -9.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0007 -10.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2470 -9.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5795 -10.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8259 -9.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1584 -10.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4047 -10.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7373 -10.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9836 -10.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3162 -10.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5624 -10.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8950 -10.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1413 -10.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0551 -9.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4738 -10.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7202 -10.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0527 -11.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2990 -10.7885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6316 -11.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 -10.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -12.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -12.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1366 -13.3993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 -13.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 -13.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 -14.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 -15.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3091 -15.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7937 -14.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2817 -15.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0628 -15.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7302 -14.8909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4839 -15.2265 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.8195 -14.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9893 -15.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2376 -15.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3239 -16.3825 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.1443 -16.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6326 -16.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4101 -17.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1638 -17.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 -18.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9644 -18.7716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7929 -19.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9725 -19.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5599 -20.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -18.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8299 -18.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5750 -17.9550 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.3596 -17.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7903 -18.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3200 -17.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 -20.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1654 -20.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5010 -20.8591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8879 -21.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8879 -22.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6024 -22.6487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1734 -22.6487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4590 -22.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4590 -21.4112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1734 -20.9987 0.0000 C 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 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 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 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 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 42 44 2 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 58 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 2 0 0 0 0 58 59 1 0 0 0 0 58 67 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 67 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 M END > FDB022403 > foodb > CCCCC\C=C\C\C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 > InChI=1S/C39H66N7O17P3S/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/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8+,12-11+ > YECLLIMZHNYFCK-MVKOLZDDSA-N > C39H66N7O17P3S > 1029.964 > 1029.344873947 > 17 > 101.78471986189135 > 0 > 9 > 0 > 0 > {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9E,12E)-octadeca-9,12-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 2.83 > -0.32998836129968623 > -3.08 > 1 > 3 > -4 > 1.8334045176178524 > 0.8252479627216065 > 4.946047024039826 > 363.62999999999994 > 248.08310000000006 > 34 > 0 > 8.57e-01 g/l > [5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9E,12E)-octadeca-9,12-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > FDB022403 > Linoleoyl-CoA $$$$