Ketcher 12031817522D 1 1.00000 0.00000 0 58 60 0 0 0 999 V2000 0.8661 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -5.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -5.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -6.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0053 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0053 3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9563 2.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9563 3.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5442 3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2654 1.3278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2654 4.8479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 3.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 5.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2436 5.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9053 6.5421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6181 5.3832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5526 6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8835 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1924 7.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 2.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -5.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -6.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -6.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 6 0 0 1 2 1 0 0 0 2 15 1 6 0 0 1 3 1 0 0 0 2 4 1 0 0 0 4 7 1 1 0 0 3 5 1 0 0 0 5 11 1 1 0 0 4 6 1 0 0 0 5 6 1 0 0 0 6 8 1 6 0 0 9 7 1 0 0 0 9 19 1 0 0 0 9 10 1 1 0 0 11 12 1 0 0 0 13 44 2 0 0 0 44 14 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 22 20 1 0 0 0 22 24 1 0 0 0 22 23 1 6 0 0 24 49 1 0 0 0 24 25 2 0 0 0 26 48 1 1 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 28 31 1 6 0 0 29 32 1 1 0 0 29 30 1 0 0 0 30 33 1 6 0 0 32 34 1 0 0 0 32 35 1 0 0 0 34 36 1 0 0 0 34 37 2 0 0 0 35 38 2 0 0 0 36 39 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 44 41 1 0 0 0 41 46 1 0 0 0 46 42 2 0 0 0 46 43 1 0 0 0 43 48 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 50 49 1 0 0 0 50 52 1 0 0 0 50 51 1 6 0 0 52 54 1 0 0 0 51 55 1 0 0 0 52 53 2 0 0 0 55 57 1 0 0 0 57 56 1 0 0 0 57 58 2 0 0 0 M CHG 4 45 -1 47 -1 54 -1 56 -1 M END > CHEBI:142725 > UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-L-glutamate(4-) > 2 > UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-L-glutamate > C28H39N5O23P2 > 875.578 > 875.15330 > -4 > [C@@H]1(OP(=O)(OP(=O)(OC[C@H]2O[C@@H](N3C(NC(C=C3)=O)=O)[C@@H]([C@@H]2O)O)[O-])[O-])[C@H](NC(=O)C)[C@@H](O[C@@H](C(N[C@H](C(N[C@H](C([O-])=O)CCC([O-])=O)=O)C)=O)C)[C@@H]([C@H](O1)CO)O > InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-4/t10-,11+,13-,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1 > OJZCATPXPWFLHF-AOSDSTFBSA-J > CPD-20749 > 28294606 $$$$