Mrv1533005141521492D 67 69 0 0 0 0 999 V2000 14.7527 3.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4671 2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1816 3.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8961 2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6106 3.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3250 2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3250 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0395 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7540 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4684 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1829 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8974 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6119 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3263 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0408 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7553 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4697 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1842 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1842 0.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8987 2.1698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 27.6131 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3276 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0421 1.7573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7566 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7566 2.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1855 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9000 1.7573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6144 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6144 2.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3289 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3289 0.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0434 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4559 1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6309 2.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7579 2.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4723 2.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.1868 2.5823 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 36.5993 1.8678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7743 3.2967 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 36.9013 2.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.6157 2.5823 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 37.2032 1.8678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.0282 3.2967 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 38.3302 2.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.0447 2.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7592 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5128 2.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.0649 1.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8853 1.9785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.2978 2.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1048 2.5214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.1911 1.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8585 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.6122 1.5516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.7723 0.3955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.0186 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3511 0.5449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.4374 1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6524 1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9879 0.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.8454 1.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2323 0.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4477 1.0522 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 38.7026 1.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.1927 0.2676 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 37.6631 1.3071 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 4 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 8 1 4 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 2 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 2 0 0 0 0 42 44 1 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 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 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 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 53 59 2 0 0 0 0 50 59 1 0 0 0 0 49 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 64 67 1 0 0 0 0 47 62 1 0 0 0 0 M CHG 4 40 -1 44 -1 66 -1 67 -1 M END > CHEM042459 > chemdb > CCC=CCC=CCC=CCCCCCCCC(=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=C1N=CN=C2N > InChI=1S/C39H64N7O17P3S/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/h5-6,8-9,11-12,26-28,32-34,38,49-50H,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)/p-4 > OMKFKBGZHNJNEX-UHFFFAOYSA-J > C39H60N7O17P3S > 1023.92 > 1023.300119988 > 17 > 127 > 100.9673446451072 > 0 > 5 > -4 > 0 > 3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadeca-9,12,15-trienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate > 3.61 > 0.358556430167408 > -3.19 > 1 > 3 > -4 > 1.9035538370263239 > 0.8207476508908771 > 4.945907435196925 > 374.95 > 244.71290000000005 > 33 > 0 > 7.01e-01 g/l > 3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadeca-9,12,15-trienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate > 0 > α-linolenoyl-CoA $$$$