Mrv2104 04142313232D 67 73 0 0 0 0 999 V2000 0.7144 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 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 -0.8250 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 1.6500 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 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7157 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5223 0.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -3.7125 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.2375 0.0000 O 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 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 2 2 0 0 0 0 6 4 2 0 0 0 0 7 3 2 0 0 0 0 16 2 1 0 0 0 0 16 3 1 0 0 0 0 16 8 2 0 0 0 0 17 4 1 0 0 0 0 17 9 2 0 0 0 0 18 10 2 0 0 0 0 18 11 1 0 0 0 0 19 12 2 0 0 0 0 20 5 1 0 0 0 0 21 6 1 0 0 0 0 22 8 1 0 0 0 0 22 20 2 0 0 0 0 23 10 1 0 0 0 0 23 19 1 0 0 0 0 24 11 2 0 0 0 0 24 19 1 0 0 0 0 25 9 1 0 0 0 0 25 21 2 0 0 0 0 26 12 1 0 0 0 0 27 13 1 0 0 0 0 28 14 1 0 0 0 0 29 15 1 0 0 0 0 7 30 1 4 0 0 0 31 27 1 0 0 0 0 32 28 1 0 0 0 0 33 29 1 0 0 0 0 34 31 1 0 0 0 0 35 32 1 0 0 0 0 36 33 1 0 0 0 0 37 34 1 0 0 0 0 38 35 1 0 0 0 0 39 17 1 0 0 0 0 39 26 2 0 0 0 0 40 36 1 0 0 0 0 41 37 1 0 0 0 0 42 38 1 0 0 0 0 43 40 1 0 0 0 0 44 13 1 0 0 0 0 45 14 1 0 0 0 0 46 18 1 0 0 0 0 47 20 1 0 0 0 0 48 21 1 0 0 0 0 49 22 1 0 0 0 0 50 30 2 0 0 0 0 51 31 1 0 0 0 0 52 32 1 0 0 0 0 53 33 1 0 0 0 0 54 34 1 0 0 0 0 55 35 1 0 0 0 0 56 36 1 0 0 0 0 57 37 1 0 0 0 0 58 38 1 0 0 0 0 59 1 1 0 0 0 0 59 25 1 0 0 0 0 60 15 1 0 0 0 0 60 30 1 0 0 0 0 61 23 2 0 0 0 0 61 39 1 0 0 0 0 62 24 1 0 0 0 0 62 41 1 0 0 0 0 63 26 1 0 0 0 0 63 43 1 0 0 0 0 64 27 1 0 0 0 0 64 41 1 0 0 0 0 65 28 1 0 0 0 0 65 42 1 0 0 0 0 66 29 1 0 0 0 0 66 43 1 0 0 0 0 67 40 1 0 0 0 0 67 42 1 0 0 0 0 M CHG 1 61 1 M END > PHUB002881 > phytohub > COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC(=O)C=CC3=CC(O)=C(O)C=C3)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 > InChI=1/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 > DGVPBUDMTNUREK-UHFFFAOYNA-O > C43H49O24 > 949.84 > 949.260828878 > 23 > 116 > 1.0037753173335735 > 91.63180422857602 > 0 > 14 > 1 > 0 > 3-{[6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > -1.2320000000000046 > 1 > 0 > 7 > 0 > 8.337462642396366 > 6.660263280227702 > -3.678946886908562 > 387.27000000000015 > 228.82700000000014 > 15 > 0 > 3-{[6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > 0 $$$$