Mrv0541 02231217412D 55 59 0 0 1 0 999 V2000 -6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5737 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7171 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7171 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 6 0 0 0 4 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 1 0 0 0 23 22 1 6 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 6 0 0 0 30 29 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 1 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 1 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 6 0 0 0 42 44 1 0 0 0 0 44 45 1 1 0 0 0 44 46 1 0 0 0 0 37 46 1 0 0 0 0 46 47 1 6 0 0 0 35 48 1 0 0 0 0 48 49 1 6 0 0 0 48 50 1 0 0 0 0 30 50 1 0 0 0 0 50 51 1 1 0 0 0 28 52 1 0 0 0 0 52 53 1 6 0 0 0 52 54 1 0 0 0 0 23 54 1 0 0 0 0 54 55 1 1 0 0 0 M END > DB04453 > drugbank > C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O > InChI=1S/C31H53NO23/c1-7-13(16(39)22(45)29(49-7)54-26-11(5-35)50-28(48)21(44)19(26)42)32-9-2-8(3-33)25(18(41)14(9)37)53-31-24(47)20(43)27(12(6-36)52-31)55-30-23(46)17(40)15(38)10(4-34)51-30/h2,7,9-48H,3-6H2,1H3/t7-,9+,10+,11+,12-,13-,14-,15+,16+,17-,18+,19-,20-,21-,22-,23+,24-,25-,26-,27-,28-,29+,30-,31+/m1/s1 > InChIKey=JUCZMZWYUIRMPL-UWNCSNCTSA-N > 24 > 78.1973258368221 > 0 > 17 > 807.300837007 > 0 > C31H53NO23 > 0 > (2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(1S,4R,5S,6R)-4-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol > -2.68 > -9.385394502333334 > -0.81 > 807.7454 > 1 > 5 > 1 > 11.901601573588318 > 11.201108701627916 > 7.331549130553093 > 400.32000000000005 > 170.01570000000007 > 12 > 0 > 1.26e+02 g/l > (2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(1S,4R,5S,6R)-4-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol > 0 > DB04453 > experimental > 4-O-(4,6-Dideoxy-4-{[4-[(4-O-Hexopyranosylhexopyranosyl)Oxy]-5,6-Dihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}Hexopyranosyl)Hexopyranose $$$$