Ketcher 05202017212D 1 1.00000 0.00000 0 36 37 0 1 0 999 V2000 13.3640 -8.9668 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8999 -7.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6319 -5.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0338 -6.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6319 -8.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1679 -8.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3640 -5.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4358 -7.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4358 -5.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8998 -4.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3018 -4.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4979 -9.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0338 -4.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3640 -7.9668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7659 -7.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6319 -7.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4979 -7.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7658 -6.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0338 -7.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1678 -7.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4979 -6.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3018 -7.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3018 -6.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1678 -5.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8998 -5.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1678 -4.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8640 -9.8328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3639 -8.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7658 -4.4668 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.6319 -4.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2658 -3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2658 -3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3019 -9.4669 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4358 -8.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8019 -10.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8019 -10.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 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 21 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 11 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 21 1 0 0 0 18 25 1 1 0 0 19 20 1 0 0 0 20 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 29 30 1 0 0 0 29 10 1 0 0 0 29 31 2 0 0 0 29 32 2 0 0 0 33 6 1 0 0 0 33 34 1 0 0 0 33 35 2 0 0 0 33 36 2 0 0 0 M END > CHEBI:148104 > beta-D-GlcpA2S-(1->4)-alpha-D-GlcpNS6S > An oligosaccharide sulfate consisting of 2-O-sulfo-β-D-glucopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranose residues joined in sequence by a (1→4) glycosidic bond. > 3 > WURCS=2.0/2,2,1/[a2122h-1a_1-5_2*NSO/3=O/3=O_6*OSO/3=O/3=O][a2122A-1b_1-5_2*OSO/3=O/3=O]/1-2/a4-b1; 2-O-sulfo-beta-D-gluco-hexopyranosyluronic acid-(1->4)-2-deoxy-6-O-sulfo-2-sulfoamino-alpha-D-gluco-hexopyranose; (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid > GlcA2S(b1-4)a-GlcNS6S; 2-deoxy-6-O-sulfo-2-(sulfoamino)-4-O-(2-O-sulfo-beta-D-glucopyranuronosyl)-alpha-D-glucopyranose > C12H21NO20S3 > 595.470 > 594.98191 > 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]2OS(O)(=O)=O)C(O)=O)[C@H](O[C@@H]1O)COS(O)(=O)=O)(=O)=O > InChI=1S/C12H21NO20S3/c14-4-3(13-34(20,21)22)11(19)30-2(1-29-35(23,24)25)7(4)31-12-9(33-36(26,27)28)6(16)5(15)8(32-12)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t2-,3-,4-,5+,6+,7-,8+,9-,11+,12-/m1/s1 > OHJKXVLJWUPWQG-WTJOQSAHSA-N $$$$