Ketcher 02092110372D 1 1.00000 0.00000 0 34 35 0 1 0 999 V2000 23.6039 -11.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4818 -11.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7432 -11.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6039 -12.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4818 -10.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3512 -11.8543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7432 -10.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8780 -11.8501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7390 -13.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6039 -9.8485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3469 -9.8444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3512 -12.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8823 -9.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7261 -14.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8780 -12.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2161 -13.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4860 -13.3555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0004 -10.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8304 -14.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5999 -14.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9470 -8.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9470 -9.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0803 -7.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0803 -9.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2137 -8.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2137 -9.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8137 -7.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8137 -9.8444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0803 -10.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3469 -7.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4802 -8.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8137 -10.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6802 -11.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9470 -11.3455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 1 0 0 2 5 1 0 0 0 2 6 1 6 0 0 3 7 1 0 0 0 3 8 1 6 0 0 4 9 1 0 0 0 5 10 1 0 0 0 5 11 1 1 0 0 6 12 1 0 0 0 7 13 1 1 0 0 9 14 1 0 0 0 9 15 1 1 0 0 12 16 1 0 0 0 12 17 2 0 0 0 13 18 1 0 0 0 14 20 2 0 0 0 7 10 1 0 0 0 14 19 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 24 1 0 0 0 23 25 1 0 0 0 24 26 1 0 0 0 25 26 1 0 0 0 21 27 1 0 0 0 22 28 1 6 0 0 24 29 1 1 0 0 26 11 1 6 0 0 25 30 1 1 0 0 31 30 1 0 0 0 33 32 1 0 0 0 34 32 2 0 0 0 28 32 1 0 0 0 M CHG 1 19 -1 M END > CHEBI:167476 > beta-D-MurNAc-(1->4)-D-GlcNAc(1-) > 2 > N-acetyl-beta-D-muramate-(1->4)-N-acetyl-D-glucosamine > C19H31N2O13 > 495.459 > 495.18316 > -1 > [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(C)=O)O)NC(C)=O)O[C@@H](C(=O)[O-])C > InChI=1S/C19H32N2O13/c1-6(17(28)29)31-16-12(21-8(3)25)19(33-9(4-22)13(16)26)34-15-10(5-23)32-18(30)11(14(15)27)20-7(2)24/h6,9-16,18-19,22-23,26-27,30H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H,28,29)/p-1/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1 > SJKBAJLKHOPUHW-NNRGKNABSA-M > 30524387 $$$$