Marvin 10251017152D 30 31 0 0 1 0 999 V2000 16.7349 -12.6956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4567 -12.2762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7349 -13.5157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0245 -12.2762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4567 -11.4448 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 18.1717 -12.6878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0245 -13.9314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0245 -11.4448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3102 -12.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7349 -11.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1672 -11.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1717 -13.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3027 -13.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0245 -14.7628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3102 -11.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4614 -13.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8861 -13.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5885 -13.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3027 -15.1823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7349 -15.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3141 -10.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5885 -14.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8780 -13.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2989 -16.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1675 -13.9557 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.8780 -12.6956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5996 -9.8004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.8851 -9.3879 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.1871 -10.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0121 -9.0859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 7 3 1 1 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 0 0 0 0 5 11 1 4 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 1 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 6 0 0 0 15 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 1 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 8 10 1 0 0 0 0 19 22 1 0 0 0 0 2 6 1 6 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 2 0 0 0 0 M CHG 2 25 -1 28 -1 M END > CHEBI:57878 > 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) > An organosulfate oxoanion resulting from the removal of a proton from both the carboxy group and the sulfate group of 2-acetamido-2-deoxy-3-O-(4-deoxy-α-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose arising from deprotonation of carboxy and sulfate groups; major species at pH 7.3. > 3 > 4-deoxy-beta-D-gluc-4-enuronosyl-(1->3)-N-acetyl-D-galactosamine 6-sulfate > 2-acetamido-2-deoxy-6-O-sulfonato-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronate > C14H19NO14S > 457.36400 > 457.05372 > -2 > CC(=O)N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O > InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 > BUJZTFINDCQRGP-ZTVLJYEESA-L $$$$