75 79 0 0 0 0 0 0 0 0999 V2000 35.7000 -21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7000 -22.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8900 -23.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.1500 -22.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1500 -21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8900 -20.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5100 -23.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.8900 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7000 -25.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0800 -25.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2700 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0800 -26.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.3400 -23.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7000 -26.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5100 -24.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5100 -27.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8900 -27.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3200 -26.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5100 -28.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7000 -29.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 -27.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3200 -25.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9400 -26.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9400 -25.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5100 -20.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3200 -21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 -20.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3200 -22.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9400 -21.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 -18.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7500 -20.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5600 -21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7500 -18.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5600 -22.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7500 -27.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5600 -26.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7500 -28.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5600 -29.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 -24.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7000 -30.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9600 -31.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1500 -30.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1500 -29.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9600 -28.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3200 -18.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5100 -18.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7700 -18.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7700 -16.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5800 -16.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3200 -16.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7500 -23.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.9600 -16.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3700 -23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3700 -20.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1800 -21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9200 -20.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7300 -21.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1800 -22.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9200 -18.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7300 -18.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7300 -16.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5400 -16.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9200 -16.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5400 -20.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3500 -21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5400 -18.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2300 -20.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3500 -22.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0400 -21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7800 -20.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5900 -21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5900 -22.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8500 -23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0400 -22.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4000 -23.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 1 6 1 0 0 0 2 7 2 0 0 0 3 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 4 13 1 0 0 0 9 14 1 0 0 0 9 15 2 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 18 21 1 0 0 0 18 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 1 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 2 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 32 34 1 0 0 0 23 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 24 39 2 0 0 0 20 40 2 0 0 0 40 41 1 0 0 0 41 42 2 0 0 0 42 43 1 0 0 0 43 44 2 0 0 0 20 44 1 0 0 0 30 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 2 0 0 0 45 50 1 0 0 0 34 51 1 0 0 0 48 52 1 0 0 0 51 24 1 0 0 0 34 53 1 0 0 0 32 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 55 58 2 0 0 0 56 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 61 63 2 0 0 0 57 64 1 0 0 0 64 65 1 0 0 0 64 66 2 0 0 0 65 67 1 0 0 0 65 68 1 0 0 0 67 69 1 0 0 0 69 70 2 0 0 0 70 71 1 0 0 0 71 72 2 0 0 0 72 73 1 0 0 0 73 74 2 0 0 0 69 74 1 0 0 0 72 75 1 0 0 0 M END > CHEBI:80075 > Aeruginopeptin 228B > 2 > C52H72N8O15 > 1049.17270 > 1048.51171 > 0 > CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(NC(=O)C(CC3CCC(O)C=C3)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O > InChI=1S/C52H72N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-12,14-16,18-19,27-29,31,33,35-39,41-44,61-64,66H,6,13,17,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67) > NPFMRWVLZMWWHA-UHFFFAOYSA-N > C15747 $$$$