Mrv0541 02231218572D 66 69 0 0 1 0 999 V2000 0.0804 -5.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 -5.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 -5.5733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 -4.3358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -3.9233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7948 -4.3358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5093 -3.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 -3.0983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7948 -2.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -3.0983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6341 -2.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 -1.8608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0804 -1.4483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0804 -0.6233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6341 -0.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 -0.6233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3486 -1.4483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0631 -1.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0631 -0.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0631 0.6142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3486 1.0267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3486 1.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0631 2.2642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7775 1.8517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7775 1.0267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4920 0.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 2.2642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 3.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 3.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 3.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0631 3.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 3.5017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6341 3.0892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0804 3.5017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0804 4.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 4.7392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3486 4.3267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0631 4.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 5.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 3.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 2.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 1.8517 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 2.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 1.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 1.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 2.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 1.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 0.6142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 1.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 -0.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 0.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 -0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 -0.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 -0.2108 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 0.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 -0.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 0.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 -1.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 -2.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 -3.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 -2.6858 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 -1.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0652 -3.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3672 -2.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 -5.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 6 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 1 0 0 0 16 19 1 6 0 0 0 20 19 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 6 0 0 0 24 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 23 31 1 6 0 0 0 32 31 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 37 38 1 1 0 0 0 36 39 1 6 0 0 0 34 40 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 2 0 0 0 0 42 45 1 0 0 0 0 33 46 1 6 0 0 0 21 47 1 6 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 2 0 0 0 0 49 52 1 0 0 0 0 14 53 1 6 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 2 0 0 0 0 55 58 1 0 0 0 0 13 59 1 6 0 0 0 8 60 1 6 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 2 0 0 0 0 62 65 1 0 0 0 0 6 66 1 6 0 0 0 M END > FDB022459 > foodb > CC(=O)N[C@@H]1[C@@H](O)C[C@@H](COS(O)(=O)=O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H]3O)O[C@@H]2COS(O)(=O)=O)[C@@H]1O > InChI=1S/C28H48N2O32S4/c1-8(31)29-15-11(33)3-10(4-52-63(40,41)42)56-26(15)62-24-18(35)13(6-54-65(46,47)48)58-28(21(24)38)60-22-14(7-55-66(49,50)51)59-27(16(19(22)36)30-9(2)32)61-23-17(34)12(5-53-64(43,44)45)57-25(39)20(23)37/h10-28,33-39H,3-7H2,1-2H3,(H,29,31)(H,30,32)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t10-,11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23-,24-,25+,26-,27-,28-/m0/s1 > KXCLCNHUUKTANI-RBIYJLQWSA-N > C28H48N2O32S4 > 1052.935 > 1052.10730021 > 28 > 92.21723409467134 > 0 > 13 > 0 > 0 > {[(2S,4S,5R,6S)-5-acetamido-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-[(sulfooxy)methyl]-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-4-hydroxyoxan-2-yl]methoxy}sulfonic acid > -2.46 > -15.294261471109724 > -1.63 > 1 > 4 > -4 > -2.1675817070219834 > -2.5937952165495286 > -3.954530640567982 > 518.82 > 194.2360000000001 > 20 > 0 > 2.49e+01 g/l > [(2S,4S,5R,6S)-5-acetamido-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-[(sulfooxy)methyl]-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-4-hydroxyoxan-2-yl]methoxysulfonic acid > 0 > FDB022459 > Keratan $$$$