Ketcher 10181909582D 1 1.00000 0.00000 0 76 79 0 1 0 999 V2000 23.6692 -9.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6692 -10.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5199 -10.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4206 -10.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4206 -9.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5199 -8.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5199 -7.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5199 -11.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6692 -12.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3705 -12.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7684 -11.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7684 -10.8088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9177 -12.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9177 -13.3109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0671 -11.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0671 -13.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2164 -13.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0671 -14.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9177 -15.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2164 -15.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9177 -16.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0671 -16.8137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7684 -16.8137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3157 -13.8112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4649 -13.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2164 -12.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4649 -12.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3157 -11.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7144 -14.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1146 -14.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1155 -14.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6143 -11.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9177 -10.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9177 -9.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0671 -8.8072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1664 -9.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3157 -8.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1664 -10.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3157 -7.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1664 -7.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4649 -7.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6684 -8.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2680 -7.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2672 -7.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0671 -10.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7684 -6.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4649 -9.3075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6143 -8.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7636 -9.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6143 -7.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9130 -8.8072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7636 -10.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0630 -11.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6134 -12.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0622 -11.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2631 -13.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7636 -13.7613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6143 -15.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6692 -13.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0622 -9.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2115 -8.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0622 -10.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3400 -9.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4940 -8.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6332 -9.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7957 -8.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9308 -9.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0585 -8.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1943 -9.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1943 -10.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0609 -10.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9276 -10.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7943 -10.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6609 -10.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5274 -10.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3940 -10.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 3 8 1 0 0 0 8 9 1 0 0 0 8 10 1 6 0 0 9 11 1 0 0 0 11 12 1 1 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 16 14 1 1 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 1 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 17 24 1 0 0 0 24 25 1 0 0 0 17 26 2 0 0 0 25 27 1 1 0 0 27 28 2 0 0 0 25 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 24 31 1 0 0 0 27 32 1 0 0 0 12 33 1 0 0 0 34 33 1 1 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 39 41 1 6 0 0 34 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 35 44 1 0 0 0 33 45 2 0 0 0 43 46 1 6 0 0 37 47 1 1 0 0 47 48 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 49 51 1 6 0 0 49 52 1 0 0 0 52 53 1 0 0 0 32 54 1 0 0 0 53 54 1 0 0 0 53 55 1 6 0 0 54 56 1 6 0 0 29 57 1 6 0 0 30 58 1 6 0 0 9 59 1 1 0 0 51 60 1 0 0 0 60 61 1 0 0 0 60 62 2 0 0 0 61 63 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 67 68 1 0 0 0 68 69 1 0 0 0 69 70 1 0 0 0 70 71 1 0 0 0 71 72 1 0 0 0 72 73 1 0 0 0 73 74 1 0 0 0 74 75 1 0 0 0 75 76 1 0 0 0 M END > CHEBI:2450 > aculeacin A > A lipopeptide that is isolated from Aspergillus aculeatus and exhibits antifungal activity. > 3 > Aculeacins; Aculeacin A; aculeacin A > C51H82N8O17 > 1079.256 > 1078.57979 > 0 > C1=CC(=CC=C1O)[C@@H]([C@H]([C@@H]2NC([C@H]3N(C([C@H]([C@@H](C)O)NC([C@@H](NC(CCCCCCCCCCCCCCC)=O)C[C@H]([C@H](NC([C@H]4N(C([C@@H](NC2=O)[C@@H](CC(=O)N)O)=O)C[C@@H]([C@@H]4O)C)=O)O)O)=O)=O)C[C@@H](C3)O)=O)O)O > InChI=1S/C51H82N8O17/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(66)53-32-23-35(64)47(72)57-49(74)41-42(67)27(2)25-59(41)51(76)39(34(63)24-36(52)65)55-48(73)40(44(69)43(68)29-18-20-30(61)21-19-29)56-46(71)33-22-31(62)26-58(33)50(75)38(28(3)60)54-45(32)70/h18-21,27-28,31-35,38-44,47,60-64,67-69,72H,4-17,22-26H2,1-3H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t27-,28+,31+,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1 > FBCLKBXYZRAXNA-PDIPHZEPSA-N > 58814-86-1 > 26317172 > 58814-86-1 > C01776 > C00016077 > CPD-13365 > 324959; 324960; 3325782; 7042670; 7042671; 7425782 $$$$