CDK 1030232202 68 69 0 0 0 0 0 0 0 0999 V2000 15.5619 -2.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6074 -1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8023 -1.0689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4274 -1.1585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0995 -0.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1735 -0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6519 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5750 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5577 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7648 -0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8606 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2858 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4296 -0.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1373 0.5050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1461 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5140 0.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2630 1.5973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2507 1.3221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9247 0.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1372 0.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4316 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5093 2.3847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0925 2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5317 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9979 3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7732 2.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8651 2.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6800 2.8463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3191 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4226 3.6408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6759 3.5196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7278 3.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0825 2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0578 3.3881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3168 3.3708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4995 -0.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9261 1.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2882 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4698 3.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2935 3.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0895 3.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1810 4.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3790 4.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4739 4.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6234 4.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5327 5.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9587 4.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7772 6.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2032 4.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1124 5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3569 5.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 6 0 0 0 8 5 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 6 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 6 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 22 17 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 6 0 0 0 23 28 2 0 0 0 0 29 23 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 27 36 1 0 0 0 0 29 37 1 6 0 0 0 38 29 1 0 0 0 0 30 39 2 0 0 0 0 30 40 1 0 0 0 0 32 41 1 0 0 0 0 34 42 1 0 0 0 0 37 43 1 0 0 0 0 38 44 1 6 0 0 0 38 45 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 43 48 2 0 0 0 0 46 49 1 0 0 0 0 47 50 1 0 0 0 0 49 51 1 0 0 0 0 50 52 2 0 0 0 0 50 53 1 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 53 56 2 0 0 0 0 54 57 1 0 0 0 0 55 58 2 0 0 0 0 57 59 1 0 0 0 0 58 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 42 43 1 0 0 0 0 56 58 1 0 0 0 0 M END > CHEBI:217938 > Fusaricidin D > 2 > N-[(3R,6R,9R,15R,18S)-6-(3-amino-3-oxopropyl)-9-[(1S)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide > C46H76N10O12 > 961.172 > 960.56442 > 0 > O=C1OC([C@H](NC(=O)CC(O)CCCCCCCCCCCCN=C(N)N)C(=O)N[C@@H](C(=O)NC(CC2=CC=C(O)C=C2)C(N[C@@H](C(N[C@@H](C(N[C@@H]1C)=O)CCC(=O)N)=O)[C@@H](O)C)=O)C(C)C)C > InChI=1S/C46H76N10O12/c1-26(2)37-42(64)53-34(24-30-17-19-31(58)20-18-30)41(63)56-38(28(4)57)43(65)52-33(21-22-35(47)60)40(62)51-27(3)45(67)68-29(5)39(44(66)55-37)54-36(61)25-32(59)16-14-12-10-8-6-7-9-11-13-15-23-50-46(48)49/h17-20,26-29,32-34,37-39,57-59H,6-16,21-25H2,1-5H3,(H2,47,60)(H,51,62)(H,52,65)(H,53,64)(H,54,61)(H,55,66)(H,56,63)(H4,48,49,50)/t27-,28+,29?,32?,33-,34?,37-,38-,39+/m1/s1 > HCNCOYXCNMBDQH-VUSFZIELSA-N $$$$