Mrv2104 05272302362D 69 71 0 0 0 0 999 V2000 13.8199 -8.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8199 -9.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1055 -10.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1055 -11.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3910 -11.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3910 -12.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6765 -12.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6765 -13.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3910 -13.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3910 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1055 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8199 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5344 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2489 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9634 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6778 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3923 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1068 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8212 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5357 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5357 -13.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2502 -15.1709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20.9647 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6791 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3936 -14.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1081 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1081 -15.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8225 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5370 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2515 -14.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9659 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9659 -15.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6804 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6804 -13.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3949 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9824 -15.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8074 -14.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1094 -15.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8238 -15.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5383 -15.5834 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.1258 -16.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2528 -15.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9672 -15.5834 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.3797 -16.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6817 -15.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3962 -15.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1107 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1969 -14.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5838 -13.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7553 -12.9914 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 33.5623 -13.1630 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 31.9484 -12.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9269 -12.1845 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 34.0039 -14.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3394 -13.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4164 -14.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8643 -15.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2368 -14.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6493 -15.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4563 -15.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0084 -16.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8153 -15.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.7534 -16.9203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9464 -17.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3944 -16.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.5426 -14.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7889 -14.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5547 -14.8689 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 29.9508 -14.8689 0.0000 O 0 5 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 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 12 11 1 4 0 0 0 12 13 2 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 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 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 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 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 50 52 2 0 0 0 0 50 53 1 0 0 0 0 48 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 47 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 59 65 1 0 0 0 0 60 66 1 0 0 0 0 66 67 2 0 0 0 0 58 67 1 0 0 0 0 43 68 1 0 0 0 0 40 69 1 0 0 0 0 M CHG 4 51 -1 53 -1 68 -1 69 -1 M END > NP0339890 > NP-MRD > CCCCCC=CCC=CCC=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=C1N=CN=C2N > InChI=1/C41H68N7O17P3S/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/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4 > FJWJALRUNNZIBB-UHFFFAOYNA-J > C41H64N7O17P3S > 1051.98 > 1051.331420116 > 17 > 133 > 104.73653644949435 > 0 > 5 > -4 > 0 > 3-hydroxy-3-[(2-{[2-(icosa-8,11,14-trienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate > 1.1067007152349277 > 1 > 3 > -4 > 0.9219272969883876 > 0.8257565645629557 > 4.887053440723844 > 374.94999999999993 > 253.91490000000007 > 35 > 0 > 3-hydroxy-3-[(2-{[2-(icosa-8,11,14-trienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate > 0 > NP0339890 > dihomo γ-linolenoyl-CoA $$$$