Ketcher 04012013252D 1 1.00000 0.00000 0 31 32 0 1 0 999 V2000 8.2008 -5.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2008 -8.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 -7.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9329 -5.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 -8.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2008 -10.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 -11.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7366 -10.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0668 -9.3711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 -9.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7367 -7.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9329 -7.8712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2008 -7.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0669 -7.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 -7.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 -6.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0669 -6.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 -9.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 -5.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 -10.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 -10.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9329 -8.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6026 -10.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6026 -9.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7989 -9.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7366 -8.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6028 -6.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7367 -5.8712 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8707 -6.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 -5.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 -5.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 13 2 1 1 0 0 18 2 1 1 0 0 15 3 1 1 0 0 17 4 1 1 0 0 5 18 1 0 0 0 5 24 1 0 0 0 20 6 1 6 0 0 21 7 1 1 0 0 8 23 1 0 0 0 9 22 2 0 0 0 10 26 1 0 0 0 11 26 2 0 0 0 14 12 1 6 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 19 1 1 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 19 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 28 31 2 0 0 0 M END > CHEBI:147148 > alpha-L-threo-hex-4-enopyranuronosyl-(1->3)-beta-D-GalpNAc6S > An aminodisaccharide that is 2-acetamido-2-deoxy-6-O-sulfo-β-D-galactopyranose in which the hydroxy group at position 3 has been glycosylated by an α-L-threo-hex-4-enopyranosiduronic acid group. > 3 > WURCS=2.0/2,2,1/[a2112h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a21EEA-1a_1-5]/1-2/a3-b1; (2R,3R,4R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid > 2-acetamido-2-deoxy-3-O-alpha-L-threo-hex-4-enopyranuronosyl-6-O-sulfo-beta-D-galactopyranose > C14H21NO15S > 475.370 > 475.06319 > 0 > O1[C@@H]([C@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H]1O)COS(O)(=O)=O > InChI=1S/C14H21NO15S/c1-3(16)15-5-10(6(17)4(28-13(5)23)2-27-31(24,25)26)29-14-9(20)7(18)8(19)11(30-14)12(21)22/h4-7,9-10,13-14,17-20,23H,2H2,1H3,(H,15,16)(H,21,22)(H,24,25,26)/t4-,5-,6+,7+,9-,10-,13-,14-/m1/s1 > ALHQVWMGDDOQDZ-MIPSCPIWSA-N $$$$