Mrv0541 02271201322D 67 73 0 0 0 0 999 V2000 -1.6500 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 1.5027 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.2211 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 2.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -2.2098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2079 -2.6223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9224 -2.2098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9224 -1.3848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2079 -0.9723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6368 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 -1.3848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7934 -2.2098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0789 -2.6223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3645 -2.2098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3645 -1.3848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6500 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 -3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5079 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5079 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 -1.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -6.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -7.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -7.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 -7.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 -6.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 -4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 -3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -8.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 -7.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 -2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 -2.6223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7802 -2.2098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7802 -1.3848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0658 -0.9723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3513 -1.3848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0657 -0.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 -3.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 -3.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 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 7 6 1 0 0 0 0 6 5 2 0 0 0 0 5 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 13 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 9 19 1 0 0 0 0 16 20 1 0 0 0 0 15 21 1 0 0 0 0 27 19 1 1 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 1 0 0 0 24 25 1 0 0 0 0 24 30 1 6 0 0 0 25 26 1 0 0 0 0 25 29 1 1 0 0 0 26 27 1 0 0 0 0 26 28 1 6 0 0 0 31 32 1 0 0 0 0 21 33 1 0 0 0 0 39 18 1 1 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 43 1 1 0 0 0 36 37 1 0 0 0 0 36 42 1 6 0 0 0 37 38 1 0 0 0 0 37 41 1 1 0 0 0 38 39 1 0 0 0 0 38 40 1 6 0 0 0 43 44 1 0 0 0 0 53 32 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 45 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 48 55 1 0 0 0 0 47 56 1 0 0 0 0 62 28 1 1 0 0 0 57 58 1 0 0 0 0 57 62 1 0 0 0 0 58 59 1 0 0 0 0 58 66 1 1 0 0 0 59 60 1 0 0 0 0 59 65 1 6 0 0 0 60 61 1 0 0 0 0 60 64 1 1 0 0 0 61 62 1 0 0 0 0 61 63 1 6 0 0 0 66 67 1 0 0 0 0 M CHG 1 7 1 M END > CHEM041585 > chemdb > COC1=CC(=CC=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CC(O)=C2 > InChI=1S/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1 > DGVPBUDMTNUREK-FRWPPZSRSA-O > C43H49O24 > 949.8348 > 949.261377496 > 22 > 91.97917105272123 > 0 > 14 > 1 > 0 > 3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > 1.27 > -1.2320000000000046 > -3.14 > 1 > 7 > 0 > 8.337462642396366 > 6.660263280227702 > -3.6789468869085615 > 387.2700000000001 > 228.82700000000006 > 15 > 0 > 7.15e-01 g/l > 3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > 0 > Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside $$$$