44258168 CDK 0512222200 56 61 0 0 0 0 0 0 0 0999 V2000 10.6667 -0.6556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3812 1.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2378 -0.6556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2378 0.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2378 1.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6667 -2.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2378 -3.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8088 -2.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9522 3.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 -1.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8102 1.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3812 -1.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2622 -1.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2526 1.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 0.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4291 -3.1533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8612 -2.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -2.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6667 0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9522 0.5820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3812 0.5820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9522 1.4070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6667 1.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9522 -1.0681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9522 -1.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2378 -2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5233 -1.8931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5233 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0957 0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6667 2.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8088 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8102 0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0957 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5246 0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8102 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5246 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2622 0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0097 0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0097 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7225 -1.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7194 -1.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4386 -0.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4323 -2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1515 -1.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1483 -1.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -1.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1419 -3.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -1.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9885 0.9326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 24 1 1 1 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 20 4 1 1 0 0 0 22 5 1 6 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 27 8 1 6 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 40 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 36 1 0 0 0 0 13 39 1 0 0 0 0 14 37 2 0 0 0 0 15 40 2 0 0 0 0 16 46 1 0 0 0 0 16 52 1 0 0 0 0 17 48 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 29 1 0 0 0 0 21 56 1 6 0 0 0 22 23 1 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 42 45 2 0 0 0 0 43 46 1 0 0 0 0 44 47 2 0 0 0 0 45 49 1 0 0 0 0 46 48 2 0 0 0 0 47 48 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 50 53 1 0 0 0 0 51 54 2 0 0 0 0 53 55 2 0 0 0 0 54 55 1 0 0 0 0 M END > CHEBI:191747 > Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) > 2 > [(3S,6S)-6-[(2S,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate > C37H38O18 > 770.693 > 770.20581 > 0 > O(C1[C@@H](O)[C@H](O)C(O[C@]1(C2=C(O)C3=C(OC(=CC3=O)C4=CC(OC)=C(O)C=C4)C=C2O)[H])CO)[C@@H]5OC([C@@H](O)C(O)C5O)COC(=O)/C=C/C6=CC=C(O)C=C6 > InChI=1S/C37H38O18/c1-50-22-10-16(5-8-18(22)40)21-11-19(41)27-23(52-21)12-20(42)28(31(27)46)35-36(33(48)29(44)24(13-38)53-35)55-37-34(49)32(47)30(45)25(54-37)14-51-26(43)9-4-15-2-6-17(39)7-3-15/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-4+/t24?,25?,29-,30-,32?,33+,34?,35+,36?,37+/m1/s1 > PLLYYRRPIIWFON-NPMYDEKXSA-N > LMPK12110752 $$$$