CDK 0605202300 36 37 0 0 0 0 0 0 0 0999 V2000 10.3312 -0.6415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3585 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.6415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 -1.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8312 0.2245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.2245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -3.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.1415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -1.1415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -0.6415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 0.3585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.6415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 2 0 0 0 0 1 15 2 0 0 0 0 1 24 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 2 18 2 0 0 0 0 2 19 2 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 3 21 2 0 0 0 0 3 22 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 25 5 1 6 0 0 0 30 5 1 1 0 0 0 26 6 1 1 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 9 31 1 0 0 0 0 32 10 1 6 0 0 0 33 11 1 1 0 0 0 13 34 1 0 0 0 0 20 36 1 0 0 0 0 23 36 2 0 0 0 0 27 24 1 6 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 28 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 M END > CHEBI:154101 > (2R,3R,4R)-2-[(2R,3S,4R,5R)-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 > WURCS=2.0/2,2,1/[a2122h-1x_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 > C12H19NO20S3 > 593.450 > 592.96626 > 0 > S(O)(=O)(=O)N[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](OC1O)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-ZTFLRRAGSA-N $$$$