131751768 CDK 0831212310 75 82 0 0 0 0 0 0 0 0999 V2000 10.2236 0.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 2.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5092 -0.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 2.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -0.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 0.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6526 -0.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6526 -2.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 -2.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 1.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -2.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 4.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0488 4.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5913 6.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 5.7116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0297 5.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9381 4.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 4.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 2.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 -2.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4992 6.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7960 3.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7960 1.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 -6.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 2.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5092 0.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 0.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 0.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 -0.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9381 -0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5092 1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9381 -1.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 -2.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5092 -1.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -2.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6008 5.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8912 5.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3201 5.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 2.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9007 4.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3295 4.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5092 3.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9381 3.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1911 4.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5092 4.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7584 4.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 4.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 -3.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6526 2.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7518 5.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2369 5.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4960 5.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 -4.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3671 3.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6526 2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0815 2.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3671 1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -4.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 -4.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0815 2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -5.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 -5.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 -5.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 0.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 0.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 30 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 30 1 0 0 0 0 3 36 1 0 0 0 0 4 32 1 0 0 0 0 4 42 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 31 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 37 1 0 0 0 0 10 51 1 0 0 0 0 11 38 1 0 0 0 0 11 52 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 44 1 0 0 0 0 13 49 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 46 1 0 0 0 0 17 50 2 0 0 0 0 18 47 1 0 0 0 0 19 51 2 0 0 0 0 20 52 2 0 0 0 0 21 56 1 0 0 0 0 22 61 1 0 0 0 0 23 66 1 0 0 0 0 24 70 1 0 0 0 0 25 73 1 0 0 0 0 26 75 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 38 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 42 46 2 0 0 0 0 43 47 1 0 0 0 0 45 48 2 0 0 0 0 46 53 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 49 54 2 0 0 0 0 50 55 1 0 0 0 0 51 58 1 0 0 0 0 52 57 1 0 0 0 0 53 59 2 0 0 0 0 53 60 1 0 0 0 0 54 56 1 0 0 0 0 55 56 2 0 0 0 0 57 63 2 0 0 0 0 57 64 1 0 0 0 0 58 65 2 0 0 0 0 59 61 1 0 0 0 0 60 62 2 0 0 0 0 61 66 2 0 0 0 0 62 66 1 0 0 0 0 63 67 1 0 0 0 0 64 68 2 0 0 0 0 65 69 1 0 0 0 0 67 70 2 0 0 0 0 68 70 1 0 0 0 0 69 71 2 0 0 0 0 69 72 1 0 0 0 0 71 73 1 0 0 0 0 72 74 2 0 0 0 0 73 75 2 0 0 0 0 74 75 1 0 0 0 0 M CHG 1 17 1 M END > CHEBI:178043 > Cyanidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside > 2 > [6-[2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate > C49H51O26 > 1055.920 > 1055.26631 > 1 > O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6)C7OC(C(O)C(O)C7O)COC(=O)C8=CC=C(O)C=C8 > InChI=1S/C49H50O26/c50-16-32-36(58)39(61)42(64)47(72-32)70-30-14-23(52)13-29-24(30)15-31(44(69-29)21-5-9-26(54)28(56)12-21)71-49-45(41(63)38(60)33(74-49)17-67-35(57)10-2-19-1-8-25(53)27(55)11-19)75-48-43(65)40(62)37(59)34(73-48)18-68-46(66)20-3-6-22(51)7-4-20/h1-15,32-34,36-43,45,47-50,58-65H,16-18H2,(H5-,51,52,53,54,55,56,57,66)/p+1 > GLMCQQPCNPVXHL-UHFFFAOYSA-O $$$$