Mrv1652304282200512D 27 28 0 0 1 0 999 V2000 2.1434 -1.2375 0.0000 C 0 0 1 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 2.8579 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 2 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 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 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 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 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 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 4 13 1 6 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 15 24 1 0 0 0 0 3 25 1 1 0 0 0 2 26 1 6 0 0 0 1 27 1 1 0 0 0 M END > NP0051535 > NP-MRD > O[C@H]1[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](OC2=C(O)C=C(C=C2O)C(O)=O)[C@@H]1O > InChI=1S/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H,21,22,23)/t7-,8-,9+,10-,13+/m1/s1 > PCNPDUJUHNLVNS-YANYRWCTSA-N > C13H16O13S > 412.32 > 412.031161749 > 12 > 43 > 35.14993284987975 > 0 > 7 > 0 > 0 > 3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}benzoic acid > -1.08 > -3.576297793106647 > -1.28 > 0 > 2 > -2 > 3.884414365413324 > -2.3841796328083564 > -3.650124829361719 > 220.50999999999996 > 81.39309999999999 > 6 > 0 > 2.17e+01 g/l > 3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}benzoic acid > 0 > NP0051535 > Turgorin $$$$