126455742 CDK 0512222200 60 65 0 0 0 0 0 0 0 0999 V2000 8.5232 -2.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 -1.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2377 -1.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 -1.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 -3.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -2.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9521 -3.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3811 -2.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3811 -1.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1269 0.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -1.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6666 0.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6981 1.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1556 3.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 2.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7172 2.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2750 1.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -0.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2477 3.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 2.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -1.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -0.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 1.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 -2.2965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0943 -2.7090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3798 -2.2965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2377 -2.2965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8087 -1.4715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3798 -1.4715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9521 -2.7090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6666 -2.2965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6666 -1.4715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9521 -1.0590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6654 -1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9521 -0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 2.6343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8556 2.2136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4268 2.2301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8462 1.3886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4173 1.4051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5232 -0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5557 0.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2377 0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2377 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9884 1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 1.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9950 2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5100 2.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2508 2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 1.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 1.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25 1 1 6 0 0 0 28 1 1 6 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 28 1 0 0 0 0 3 34 1 0 0 0 0 29 4 1 1 0 0 0 4 42 1 0 0 0 0 26 5 1 1 0 0 0 27 6 1 6 0 0 0 31 7 1 1 0 0 0 32 8 1 6 0 0 0 33 9 1 1 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 35 1 0 0 0 0 11 49 1 0 0 0 0 12 36 1 0 0 0 0 41 13 1 1 0 0 0 13 47 1 0 0 0 0 37 14 1 1 0 0 0 38 15 1 6 0 0 0 39 16 1 6 0 0 0 17 45 1 0 0 0 0 17 48 2 0 0 0 0 18 43 1 0 0 0 0 19 49 2 0 0 0 0 20 53 1 0 0 0 0 21 57 1 0 0 0 0 22 59 1 0 0 0 0 23 59 2 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 30 35 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 36 1 6 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 43 1 1 0 0 0 42 44 1 0 0 0 0 42 45 2 0 0 0 0 44 46 2 0 0 0 0 45 50 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 47 51 2 0 0 0 0 48 52 1 0 0 0 0 49 54 1 0 0 0 0 50 55 2 0 0 0 0 50 56 1 0 0 0 0 51 53 1 0 0 0 0 52 53 2 0 0 0 0 54 59 1 0 0 0 0 55 57 1 0 0 0 0 56 58 2 0 0 0 0 57 60 2 0 0 0 0 58 60 1 0 0 0 0 M CHG 1 17 1 M END > CHEBI:191595 > Cyanidin 3-(malonylsophoroside) 5-glucoside > 2 > 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid > C36H43O24 > 859.715 > 859.21388 > 1 > O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)CC(O)=O)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO > InChI=1S/C36H42O24/c37-8-19-24(45)27(48)30(51)34(57-19)55-17-5-12(39)4-16-13(17)6-18(32(54-16)11-1-2-14(40)15(41)3-11)56-36-33(60-35-31(52)28(49)25(46)20(9-38)58-35)29(50)26(47)21(59-36)10-53-23(44)7-22(42)43/h1-6,19-21,24-31,33-38,45-52H,7-10H2,(H3-,39,40,41,42,43)/p+1/t19-,20-,21-,24-,25-,26-,27+,28+,29+,30-,31-,33-,34-,35+,36-/m1/s1 > ASCBTZBIOSPIRQ-DTYOCLMRSA-O $$$$