Mrv0541 02241211142D 66 72 0 0 0 0 999 V2000 1.0711 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 -4.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 -4.3313 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.3574 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 -5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -5.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 -5.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9299 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9299 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 4.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 5.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 4.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 5.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 33 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 41 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 38 56 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 44 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 52 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 50 53 1 0 0 0 0 51 52 2 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 56 57 1 0 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 65 1 0 0 0 0 59 60 1 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 60 63 1 0 0 0 0 61 62 1 0 0 0 0 65 66 1 0 0 0 0 M CHG 1 12 1 M END > CHEM029353 > chemdb > COC1=CC(\C=C\C(=O)OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC=C1O > InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/p+1 > IBQMSPNJNBDIEA-UHFFFAOYSA-O > C43H49O23 > 933.8354 > 933.266462874 > 21 > 90.67273329845337 > 0 > 13 > 1 > 0 > 3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > 1.22 > -0.9476000000000032 > -3.31 > 1 > 7 > 0 > 8.356587850782654 > 6.659731633097541 > -3.678622844118399 > 367.0400000000001 > 226.8461 > 15 > 0 > 4.80e-01 g/l > 3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > 0 > Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside > 185027-87-6 $$$$