Mrv1652304282201362D 45 49 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 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 C 0 0 1 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 5.7158 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 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 -1.6500 0.0000 O 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 2.8579 -2.4750 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 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 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 2 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 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 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 12 17 1 0 0 0 0 16 18 1 0 0 0 0 19 18 1 1 0 0 0 19 20 1 0 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 19 24 1 0 0 0 0 23 25 1 6 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 22 28 1 6 0 0 0 21 29 1 1 0 0 0 20 30 1 1 0 0 0 15 31 1 0 0 0 0 32 31 1 1 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 36 38 1 1 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 35 41 1 6 0 0 0 34 42 1 1 0 0 0 33 43 1 6 0 0 0 3 44 1 0 0 0 0 1 45 1 0 0 0 0 M END > NP0052627 > NP-MRD > O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)O[C@@H]([C@H]1O)C(O)=O > InChI=1S/C27H26O18/c28-8-4-9(29)15-10(30)6-12(41-14(15)5-8)7-1-2-11(42-26-20(35)16(31)18(33)22(44-26)24(37)38)13(3-7)43-27-21(36)17(32)19(34)23(45-27)25(39)40/h1-6,16-23,26-29,31-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26+,27+/m0/s1 > ICPYZSUYRCEHSC-HAQROMNMSA-N > C27H26O18 > 638.487 > 638.111913997 > 18 > 71 > 58.797777259100386 > 0 > 10 > 0 > 0 > (2R,3S,4S,5S,6S)-6-(2-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid > 0.29 > -1.4924632986666664 > -2.22 > 1 > 5 > -3 > 3.197437760381036 > 2.5951937334108743 > -3.9549049089208355 > 299.65999999999997 > 138.91840000000002 > 7 > 0 > 3.84e+00 g/l > (2R,3S,4S,5S,6S)-6-(2-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-5-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 > NP0052627 > Luteolin 3',4'-diglucuronide $$$$