Mrv0541 05061312312D 70 76 0 0 0 0 999 V2000 13.5749 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 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 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -1.6500 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 -0.7145 -1.2375 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 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -1.2375 0.0000 C 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 -0.7145 -0.4125 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 3.5724 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 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -1.2375 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 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -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 13.5749 -0.4125 0.0000 C 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 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 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 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 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 5.7158 -2.4750 0.0000 C 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 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 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 5.0013 1.2375 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 10.0026 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 O 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 7.1447 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.2375 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 2.1434 -2.8875 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 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 0 0 0 6 3 2 0 0 0 0 15 3 1 0 0 0 0 15 7 2 0 0 0 0 15 8 1 0 0 0 0 16 4 1 0 0 0 0 16 9 2 0 0 0 0 17 10 2 0 0 0 0 17 11 1 0 0 0 0 18 5 1 0 0 0 0 19 9 1 0 0 0 0 19 18 2 0 0 0 0 20 10 1 0 0 0 0 21 11 2 0 0 0 0 22 7 1 0 0 0 0 23 8 2 0 0 0 0 24 12 1 0 0 0 0 25 13 1 0 0 0 0 26 14 1 0 0 0 0 27 6 1 0 0 0 0 28 20 2 0 0 0 0 28 21 1 0 0 0 0 29 22 2 0 0 0 0 29 23 1 0 0 0 0 30 25 1 0 0 0 0 31 24 1 0 0 0 0 32 26 1 0 0 0 0 33 28 1 0 0 0 0 34 32 1 0 0 0 0 35 30 1 0 0 0 0 36 31 1 0 0 0 0 37 34 1 0 0 0 0 38 16 1 0 0 0 0 39 33 1 0 0 0 0 39 38 2 0 0 0 0 40 35 1 0 0 0 0 41 36 1 0 0 0 0 42 37 1 0 0 0 0 43 41 1 0 0 0 0 44 40 1 0 0 0 0 45 12 1 0 0 0 0 46 13 1 0 0 0 0 47 17 1 0 0 0 0 48 18 1 0 0 0 0 49 19 1 0 0 0 0 50 20 1 0 0 0 0 51 27 2 0 0 0 0 52 29 1 0 0 0 0 53 30 1 0 0 0 0 54 31 1 0 0 0 0 55 32 1 0 0 0 0 56 33 2 0 0 0 0 57 34 1 0 0 0 0 58 35 1 0 0 0 0 59 36 1 0 0 0 0 60 37 1 0 0 0 0 61 1 1 0 0 0 0 61 22 1 0 0 0 0 62 2 1 0 0 0 0 62 23 1 0 0 0 0 63 14 1 0 0 0 0 63 27 1 0 0 0 0 64 21 1 0 0 0 0 64 38 1 0 0 0 0 65 24 1 0 0 0 0 65 43 1 0 0 0 0 66 25 1 0 0 0 0 66 44 1 0 0 0 0 67 26 1 0 0 0 0 67 42 1 0 0 0 0 68 39 1 0 0 0 0 68 43 1 0 0 0 0 69 40 1 0 0 0 0 69 42 1 0 0 0 0 70 41 1 0 0 0 0 70 44 1 0 0 0 0 M END > CHEM034397 > chemdb > COC1=CC(\C=C\C(=O)OCC2OC(OC3C(OC4C(OC5=C(OC6=CC(O)=CC(O)=C6C5=O)C5=CC(O)=C(O)C=C5)OC(CO)C(O)C4O)OC(CO)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O > InChI=1S/C44H50O26/c1-61-22-7-15(8-23(62-2)29(22)52)3-6-27(51)63-14-26-32(55)34(57)37(60)42(67-26)69-40-35(58)30(53)25(13-46)66-44(40)70-41-36(59)31(54)24(12-45)65-43(41)68-39-33(56)28-20(50)10-17(47)11-21(28)64-38(39)16-4-5-18(48)19(49)9-16/h3-11,24-26,30-32,34-37,40-50,52-55,57-60H,12-14H2,1-2H3/b6-3+ > XGPMZWIBBAEMRZ-ZZXKWVIFSA-N > C44H50O26 > 994.8522 > 994.259031772 > 25 > 95.26996104895844 > 0 > 14 > 0 > 0 > [6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate > 1.00 > -1.2715237223333333 > -2.62 > 1 > 7 > -1 > 8.392805420740627 > 6.43335431697286 > -3.6855133223890784 > 409.6600000000002 > 228.57710000000012 > 16 > 0 > 2.38e+00 g/l > [6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate > 0 > Quercetin 3-(6''-sinapoylsophorotrioside) $$$$