Mrv0541 05061310112D 70 76 0 0 0 0 999 V2000 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 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 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 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 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 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 2.1434 -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 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -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 -3.5724 -6.1875 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 1.2375 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 6.4302 -1.2375 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 -2.8579 -6.6000 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 -3.7125 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 9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.4125 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 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 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 8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 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 -2.8579 -1.6500 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 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 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 7.8592 -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 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 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 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 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 -2.1434 -3.7125 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 8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 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 0.0000 2.4750 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 -3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 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 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 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 -0.7145 -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 13 2 1 0 0 0 0 13 3 1 0 0 0 0 13 8 2 0 0 0 0 14 4 1 0 0 0 0 14 9 2 0 0 0 0 15 10 2 0 0 0 0 15 11 1 0 0 0 0 16 5 1 0 0 0 0 17 9 1 0 0 0 0 18 10 1 0 0 0 0 19 12 1 0 0 0 0 20 6 1 0 0 0 0 20 17 2 0 0 0 0 21 12 2 0 0 0 0 21 14 1 0 0 0 0 22 8 1 0 0 0 0 22 16 2 0 0 0 0 23 11 2 0 0 0 0 24 7 1 0 0 0 0 25 18 2 0 0 0 0 25 19 1 0 0 0 0 25 23 1 0 0 0 0 27 26 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 26 1 0 0 0 0 33 27 1 0 0 0 0 34 29 1 0 0 0 0 35 28 1 0 0 0 0 36 30 1 0 0 0 0 37 31 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 40 35 1 0 0 0 0 41 32 1 0 0 0 0 42 37 1 0 0 0 0 43 36 1 0 0 0 0 44 16 1 0 0 0 0 45 17 1 0 0 0 0 46 18 1 0 0 0 0 47 19 2 0 0 0 0 48 24 2 0 0 0 0 49 26 1 0 0 0 0 50 27 1 0 0 0 0 51 28 1 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 38 2 0 0 0 0 57 38 1 0 0 0 0 58 39 2 0 0 0 0 59 39 1 0 0 0 0 60 40 2 0 0 0 0 61 40 1 0 0 0 0 62 1 1 0 0 0 0 62 22 1 0 0 0 0 63 15 1 0 0 0 0 63 42 1 0 0 0 0 64 21 1 0 0 0 0 64 23 1 0 0 0 0 65 20 1 0 0 0 0 65 41 1 0 0 0 0 66 24 1 0 0 0 0 66 36 1 0 0 0 0 67 33 1 0 0 0 0 67 41 1 0 0 0 0 68 34 1 0 0 0 0 68 42 1 0 0 0 0 69 35 1 0 0 0 0 69 43 1 0 0 0 0 70 37 1 0 0 0 0 70 43 1 0 0 0 0 M END > CHEM031455 > chemdb > COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(O)=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1 > InChI=1S/C43H42O27/c1-62-22-8-13(2-5-16(22)44)3-7-24(48)66-36-30(53)28(51)35(40(60)61)69-43(36)70-37-31(54)29(52)34(39(58)59)68-42(37)63-15-10-18(46)25-19(47)12-21(64-23(25)11-15)14-4-6-20(17(45)9-14)65-41-32(55)26(49)27(50)33(67-41)38(56)57/h2-12,26-37,41-46,49-55H,1H3,(H,56,57)(H,58,59)(H,60,61)/b7-3+ > SPAFPIYZLSWKDV-XVNBXDOJSA-N > C43H42O27 > 990.7774 > 990.191346138 > 26 > 92.68597796968373 > 0 > 13 > 0 > 0 > 6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid > 1.51 > -0.37037027566666697 > -3.38 > 1 > 7 > -3 > 2.9462836570440776 > 2.455917356291932 > -5.09300491074207 > 431.41000000000014 > 219.2109000000002 > 15 > 0 > 4.16e-01 g/l > 6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid > 0 > Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide $$$$