Ketcher 05262015372D 1 1.00000 0.00000 0 36 37 0 1 0 999 V2000 12.8134 -7.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8134 -8.9893 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.9559 -9.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3193 -9.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8134 -8.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0815 -5.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3449 -7.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0815 -8.9879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8134 -5.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6130 -7.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3495 -4.9881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3487 -9.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6185 -10.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 -9.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 -8.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8791 -6.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2155 -7.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0815 -7.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9475 -7.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2155 -6.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9475 -6.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4798 -8.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3495 -5.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4817 -9.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -9.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7498 -9.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -8.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8810 -7.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3429 -10.9865 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4823 -11.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8437 -11.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3428 -10.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4785 -4.4940 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6110 -4.9879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9778 -3.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9777 -3.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 4 2 2 0 0 0 5 2 2 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 17 7 1 6 0 0 22 7 1 1 0 0 18 8 1 1 0 0 21 9 1 1 0 0 10 22 1 0 0 0 10 27 1 0 0 0 11 23 1 0 0 0 24 12 1 6 0 0 25 13 1 1 0 0 14 26 1 0 0 0 15 28 1 0 0 0 16 28 2 0 0 0 19 1 1 6 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 20 23 1 1 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 12 29 1 0 0 0 29 30 1 0 0 0 31 29 2 0 0 0 32 29 2 0 0 0 11 33 1 0 0 0 33 34 1 0 0 0 35 33 2 0 0 0 36 33 2 0 0 0 M END > CHEBI:147915 > Delta(4)-beta-D-GlcpA2S-(1->4)-beta-D-GlcpNS6S > An oligosaccharide sulfate that is Δ4-β-D-GlcpA2S-(1→4)-β-D-GlcpNS in which the hydroxy group at position 6 of the 2-sulfoamino-beta-D-glucopyranose moiety has been converted into the corresponding sulfamic acid derivative. > 3 > WURCS=2.0/2,2,1/[a2122h-1b_1-5_2*NSO/3=O/3=O_6*OSO/3=O/3=O][a21EEA-1a_1-5_2*OSO/3=O/3=O]/1-2/a4-b1; (2R,3R,4R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid > 2-deoxy-6-O-sulfo-2-(sulfoamino)-4-O-(2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-glucopyranose > C12H19NO20S3 > 593.450 > 592.96626 > 0 > N(S(O)(=O)=O)[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O[C@H]1O)COS(O)(=O)=O > InChI=1S/C12H19NO20S3/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/h2-4,6-7,9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t2-,3-,4-,6+,7-,9-,11-,12-/m1/s1 > KLKQTPYOYKOVJE-SGVLRLNMSA-N $$$$