Ketcher 12131910552D 1 1.00000 0.00000 0 28 29 0 1 0 999 V2000 9.7460 -26.6435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 -29.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2755 -26.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -29.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8698 -28.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -25.1520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 -31.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -32.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 -31.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5416 -27.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7529 -27.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 -29.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 -28.1514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8768 -26.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1382 -28.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0051 -27.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0072 -26.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2733 -27.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 -29.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1425 -26.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 -30.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -31.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 -30.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 -29.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4064 -28.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 -29.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2400 -25.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7458 -26.6367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 1 14 1 0 0 0 15 2 1 6 0 0 19 2 1 1 0 0 3 18 1 0 0 0 3 20 1 0 0 0 4 19 1 0 0 0 4 24 1 0 0 0 16 5 1 1 0 0 20 6 1 6 0 0 21 7 1 6 0 0 22 8 1 1 0 0 23 9 1 6 0 0 10 25 1 0 0 0 12 26 1 0 0 0 13 26 2 0 0 0 17 14 1 6 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 20 1 0 0 0 18 25 1 1 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 26 1 1 0 0 1 27 2 0 0 0 1 28 2 0 0 0 M END > CHEBI:145615 > beta-D-GlcpA-(1->4)-alpha-D-GlcpNS > An amino disaccharide consisting of β-D-glucopyranuronic acid residue joined by a (1→4) glycosidic linkage to a 2-deoxy-2-(sulfoamino)-α-D-glucopyranosyl residue. > 3 > WURCS=2.0/2,2,1/[a2122h-1a_1-5_2*NSO/3=O/3=O][a2122A-1b_1-5]/1-2/a4-b1; GlcA(b1-4)a-GlcNS; beta-D-gluco-hexopyranosyluronic acid-(1->4)-2-deoxy-2-sulfoamino-alpha-D-gluco-hexopyranose; (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid > 2-deoxy-4-O-beta-D-glucopyranuronosyl-2-(sulfoamino)-alpha-D-glucopyranose > C12H21NO14S > 435.350 > 435.06828 > 0 > S(O)(N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@@H]1O)CO)(=O)=O > InChI=1S/C12H21NO14S/c14-1-2-8(4(15)3(11(21)25-2)13-28(22,23)24)26-12-7(18)5(16)6(17)9(27-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)(H,22,23,24)/t2-,3-,4-,5+,6+,7-,8-,9+,11+,12-/m1/s1 > KNKWELGWBDSUOG-OYQIKJLFSA-N $$$$