Mrv1652304282201402D 46 50 0 0 1 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 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 0.0000 -1.6500 0.0000 C 0 0 0 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 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 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 1 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 1 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 -2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 1 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 -2.8579 0.8250 0.0000 C 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 -2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 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 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 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 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 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 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 1 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 11 17 1 1 0 0 0 10 18 1 6 0 0 0 9 19 1 1 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 4 23 1 0 0 0 0 23 24 2 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 29 31 1 0 0 0 0 28 32 1 0 0 0 0 33 32 1 1 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 37 38 1 0 0 0 0 33 38 1 0 0 0 0 37 39 1 1 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 36 42 1 6 0 0 0 35 43 1 6 0 0 0 34 44 1 6 0 0 0 3 45 1 0 0 0 0 1 46 1 0 0 0 0 M END > NP0052733 > NP-MRD > O[C@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2O)C2=CC(=O)C3=C(O)C=C(O)C(O[C@@H]4O[C@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=C3O2)O[C@@H]([C@H]1O)C(O)=O > InChI=1S/C27H26O19/c28-7-3-6(1-2-11(7)43-26-18(36)14(32)16(34)22(45-26)24(38)39)12-5-9(30)13-8(29)4-10(31)20(21(13)42-12)44-27-19(37)15(33)17(35)23(46-27)25(40)41/h1-5,14-19,22-23,26-29,31-37H,(H,38,39)(H,40,41)/t14-,15+,16+,17+,18-,19-,22+,23-,26-,27-/m1/s1 > XHVVBGONQXFUQF-BFKQEXSZSA-N > C27H26O19 > 654.486 > 654.106828617 > 19 > 72 > 58.44897270998096 > 0 > 11 > 0 > 0 > (2R,3S,4S,5R,6S)-6-{[2-(4-{[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0.49 > -1.7960286203333329 > -2.19 > 1 > 5 > -3 > 3.132615729416561 > 2.432759878482232 > -3.9549855614180442 > 319.89000000000004 > 140.89930000000004 > 7 > 0 > 4.25e+00 g/l > (2R,3S,4S,5R,6S)-6-{[2-(4-{[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 > NP0052733 > 8-Hydroxyluteolin 8,4'-diglucuronide $$$$