ISISHOST03240423102D 1 1.00000 0.00000 3805 60 61 0 1 0 999 V2000 -1.3000 2.9207 0.0000 C 0 0 2 0 0 0 0 0 0 -0.7276 2.5897 0.0000 C 0 0 1 0 0 0 0 0 0 -1.8724 2.5966 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3000 3.5793 0.0000 C 0 0 2 0 0 0 0 0 0 -0.1552 2.9207 0.0000 C 0 0 2 0 0 0 0 0 0 -0.7310 1.6931 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4345 2.2621 0.0000 C 0 0 1 0 0 0 0 0 0 -0.7276 3.9103 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8724 3.9103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1552 3.5793 0.0000 C 0 0 1 0 0 0 0 0 0 0.6000 2.4483 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1655 1.3655 0.0000 C 0 0 1 0 0 0 0 0 0 -2.4345 1.6035 0.0000 C 0 0 1 0 0 0 0 0 0 -3.0069 2.5897 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8759 4.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0.4069 3.9138 0.0000 O 0 0 0 0 0 0 0 0 0 1.1655 2.7828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1690 0.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0.4034 1.6965 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0069 1.2724 0.0000 C 0 0 2 0 0 0 0 0 0 -1.8724 1.2724 0.0000 N 0 0 0 0 0 0 0 0 0 -3.5759 2.2621 0.0000 C 0 0 1 0 0 0 0 0 0 1.1621 3.4414 0.0000 C 0 0 0 0 0 0 0 0 0 1.7345 2.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0.4000 0.3759 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7379 0.3793 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5759 1.6035 0.0000 C 0 0 1 0 0 0 0 0 0 -3.0138 0.6138 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8724 0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1483 2.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0.3966 -0.2862 0.0000 C 0 0 2 0 0 0 0 0 0 -4.1483 1.2759 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4414 0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3035 0.0448 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1517 3.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0.9655 -0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1759 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0.9586 -1.2724 0.0000 N 0 0 0 0 0 0 0 0 0 1.5310 -0.2793 0.0000 O 0 0 0 0 0 0 0 0 0 1.5276 -1.6000 0.0000 C 0 0 1 0 0 0 0 0 0 1.5241 -2.2621 0.0000 C 0 0 0 0 0 0 0 0 0 2.0966 -1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 2.0931 -2.5897 0.0000 N 0 0 0 0 0 0 0 0 0 0.9517 -2.5897 0.0000 O 0 0 0 0 0 0 0 0 0 2.6621 -1.5966 0.0000 O 0 0 0 0 0 0 0 0 0 2.0897 -3.2517 0.0000 C 0 0 2 0 0 0 0 0 0 3.2310 -1.2655 0.0000 N 0 0 0 0 0 0 0 0 0 2.6552 -3.5828 0.0000 C 0 0 0 0 0 0 0 0 0 1.5172 -3.5793 0.0000 C 0 0 0 0 0 0 0 0 0 2.6517 -4.2414 0.0000 N 0 0 0 0 0 0 0 0 0 3.2241 -3.2483 0.0000 O 0 0 0 0 0 0 0 0 0 0.9448 -3.2483 0.0000 C 0 0 0 0 0 0 0 0 0 3.2207 -4.5690 0.0000 C 0 0 1 0 0 0 0 0 0 0.3724 -3.5759 0.0000 C 0 0 0 0 0 0 0 0 0 3.2172 -5.2276 0.0000 C 0 0 0 0 0 0 0 0 0 3.7862 -4.2345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1966 -3.2448 0.0000 C 0 0 0 0 0 0 0 0 0 3.7828 -5.5586 0.0000 O 0 0 0 0 0 0 0 0 0 2.6448 -5.5552 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7690 -3.5690 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 6 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 1 0 0 7 3 1 1 0 0 4 8 1 0 0 0 4 9 1 1 0 0 5 10 1 0 0 0 5 11 1 6 0 0 6 12 1 0 0 0 7 13 1 0 0 0 7 14 1 0 0 0 9 15 1 0 0 0 10 16 1 1 0 0 11 17 1 0 0 0 12 18 1 0 0 0 12 19 1 6 0 0 13 20 1 0 0 0 13 21 1 6 0 0 14 22 1 0 0 0 17 23 1 0 0 0 17 24 2 0 0 0 18 25 1 0 0 0 18 26 2 0 0 0 20 27 1 0 0 0 20 28 1 1 0 0 21 29 1 0 0 0 22 30 1 1 0 0 25 31 1 0 0 0 27 32 1 6 0 0 29 33 1 0 0 0 29 34 2 0 0 0 30 35 1 0 0 0 31 36 1 0 0 0 31 37 1 6 0 0 36 38 1 0 0 0 36 39 2 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 40 42 1 6 0 0 41 43 1 0 0 0 41 44 2 0 0 0 42 45 1 0 0 0 43 46 1 0 0 0 45 47 1 0 0 0 46 48 1 0 0 0 46 49 1 6 0 0 48 50 1 0 0 0 48 51 2 0 0 0 49 52 1 0 0 0 50 53 1 0 0 0 52 54 1 0 0 0 53 55 1 0 0 0 53 56 1 6 0 0 54 57 1 0 0 0 55 58 1 0 0 0 55 59 2 0 0 0 57 60 1 0 0 0 8 10 1 0 0 0 22 27 1 0 0 0 M END > CHEBI:8006 > Peptidoglycan(N-acetyl-D-glucosamine) > 2 > Peptidoglycan(N-acetyl-D-glucosamine); Peptideglycan(N-acetyl-D-glucosamine) > C34H60N8O18 > 868.884 > 868.40256 > 0 > C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CON)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O > InChI=1S/C34H60N8O18/c1-13(28(49)42-19(12-56-36)31(52)41-18(8-6-7-9-35)30(51)38-14(2)32(53)54)37-29(50)15(3)57-27-23(40-17(5)46)33(55)58-21(11-44)26(27)60-34-22(39-16(4)45)25(48)24(47)20(10-43)59-34/h13-15,18-27,33-34,43-44,47-48,55H,6-12,35-36H2,1-5H3,(H,37,50)(H,38,51)(H,39,45)(H,40,46)(H,41,52)(H,42,49)(H,53,54)/t13-,14+,15+,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,33+,34-/m0/s1 > CKCOYJUVSJOCOA-DCHKRTDBSA-N > C04394 $$$$