Mrv0541 05061310222D 69 75 0 0 0 0 999 V2000 -5.0013 4.5375 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 -3.5724 1.2375 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 5.7158 0.0000 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 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 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 -4.2868 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 -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 2.0625 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 6.4302 -1.2375 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 3.7125 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 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 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 -2.8579 0.0000 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 -5.7158 -1.6500 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 0.7145 -2.8875 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 -5.0013 -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 -2.8579 -1.6500 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 1.4289 -2.4750 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 0.0000 -1.6500 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 -5.0013 -3.7125 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 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -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 -1.4289 -1.6500 0.0000 C 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 -3.5724 4.5375 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 -3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 O 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 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 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 -4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 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 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 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 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 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 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 1.4289 -1.6500 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 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 0 0 0 7 5 2 0 0 0 0 8 2 2 0 0 0 0 9 3 2 0 0 0 0 14 2 1 0 0 0 0 14 3 1 0 0 0 0 14 10 2 0 0 0 0 15 4 2 0 0 0 0 15 5 1 0 0 0 0 16 6 2 0 0 0 0 16 7 1 0 0 0 0 17 11 2 0 0 0 0 17 12 1 0 0 0 0 18 8 1 0 0 0 0 19 11 1 0 0 0 0 20 13 1 0 0 0 0 21 13 2 0 0 0 0 21 15 1 0 0 0 0 22 10 1 0 0 0 0 22 18 2 0 0 0 0 23 12 2 0 0 0 0 24 9 1 0 0 0 0 25 19 2 0 0 0 0 25 20 1 0 0 0 0 25 23 1 0 0 0 0 27 26 1 0 0 0 0 29 28 1 0 0 0 0 30 26 1 0 0 0 0 32 31 1 0 0 0 0 33 27 1 0 0 0 0 34 28 1 0 0 0 0 35 31 1 0 0 0 0 36 29 1 0 0 0 0 37 32 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 30 1 0 0 0 0 42 36 1 0 0 0 0 43 37 1 0 0 0 0 44 16 1 0 0 0 0 45 18 1 0 0 0 0 46 19 1 0 0 0 0 47 20 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 38 2 0 0 0 0 56 38 1 0 0 0 0 57 39 2 0 0 0 0 58 39 1 0 0 0 0 59 40 2 0 0 0 0 60 40 1 0 0 0 0 61 1 1 0 0 0 0 61 22 1 0 0 0 0 62 17 1 0 0 0 0 62 42 1 0 0 0 0 63 21 1 0 0 0 0 63 23 1 0 0 0 0 64 24 1 0 0 0 0 64 37 1 0 0 0 0 65 32 1 0 0 0 0 65 41 1 0 0 0 0 66 33 1 0 0 0 0 66 41 1 0 0 0 0 67 34 1 0 0 0 0 67 42 1 0 0 0 0 68 35 1 0 0 0 0 68 43 1 0 0 0 0 69 36 1 0 0 0 0 69 43 1 0 0 0 0 M END > CHEM031651 > chemdb > COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(O)C=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=O)=C1 > InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)45)3-9-24(48)64-37-32(65-41-30(53)26(49)27(50)33(66-41)38(55)56)31(54)35(40(59)60)68-43(37)69-36-29(52)28(51)34(39(57)58)67-42(36)62-17-11-19(46)25-20(47)13-21(63-23(25)12-17)15-4-6-16(44)7-5-15/h2-13,26-37,41-46,49-54H,1H3,(H,55,56)(H,57,58)(H,59,60)/b9-3+ > MMJTVJHRGLZENF-YCRREMRBSA-N > C43H42O26 > 974.778 > 974.196431516 > 25 > 92.33010871449818 > 0 > 12 > 0 > 0 > 4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid > 1.75 > 0.43042749366666677 > -3.26 > 1 > 7 > -3 > 2.9328940544183335 > 2.4331529568675774 > -5.093004911207175 > 411.1800000000001 > 217.4989000000002 > 15 > 0 > 5.33e-01 g/l > 4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid > 0 > Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] $$$$