Cyanidin-3-(caffeoyl)(p-coumaroyl-diglucodides-5-glucoside Mrv2104 06072104232D 77 84 0 0 1 0 999 V2000 8.8652 -8.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8652 -9.0292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1507 -7.7917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1507 -9.4417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4362 -8.2042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4362 -9.0292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5797 -9.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1506 -10.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2860 -5.7292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2860 -6.5542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5715 -5.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5715 -6.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8570 -5.7292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8570 -6.5542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0005 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0005 -6.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5715 -7.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1426 -6.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3735 -6.6153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3735 -7.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -6.2028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6590 -7.8528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9446 -6.6153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9446 -7.4403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8233 -4.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 -4.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 -3.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 -5.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 -4.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 -4.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5378 -3.6959 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 7.2522 -4.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5377 -5.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 -4.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 -3.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9668 -2.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6812 -4.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6814 -2.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -3.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3958 -2.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1103 -2.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 -6.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 -3.6959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9673 -5.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -5.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -6.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -7.8528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -8.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 -9.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7149 -5.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 -7.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 -9.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2941 -9.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4294 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1439 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4294 -4.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8583 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5728 -5.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2873 -5.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0018 -5.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0018 -6.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2873 -6.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5728 -6.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7162 -6.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0086 -9.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7231 -9.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0086 -10.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4375 -9.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1520 -9.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8665 -9.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5810 -8.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5810 -9.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8665 -7.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1520 -8.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2954 -9.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6815 -1.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7162 -5.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 2 7 1 6 0 0 0 4 8 1 1 0 0 0 10 9 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 14 13 1 0 0 0 0 9 15 1 6 0 0 0 10 16 1 1 0 0 0 12 17 1 6 0 0 0 14 18 1 1 0 0 0 20 19 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 24 23 1 0 0 0 0 27 25 2 0 0 0 0 28 26 2 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 30 29 2 0 0 0 0 31 25 1 0 0 0 0 26 25 1 0 0 0 0 32 31 2 0 0 0 0 33 26 1 0 0 0 0 34 32 1 0 0 0 0 34 33 2 0 0 0 0 36 35 1 0 0 0 0 37 35 2 0 0 0 0 38 36 2 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 40 39 2 0 0 0 0 32 35 1 0 0 0 0 40 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 34 44 1 0 0 0 0 19 42 1 1 0 0 0 21 45 1 6 0 0 0 23 46 1 1 0 0 0 24 47 1 6 0 0 0 22 48 1 1 0 0 0 48 49 1 0 0 0 0 13 44 1 6 0 0 0 15 50 1 0 0 0 0 3 18 1 6 0 0 0 5 51 1 1 0 0 0 6 52 1 6 0 0 0 7 53 1 0 0 0 0 50 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 55 57 2 0 0 0 0 57 58 1 0 0 0 0 61 60 1 0 0 0 0 59 60 2 0 0 0 0 62 61 2 0 0 0 0 58 59 1 0 0 0 0 63 62 1 0 0 0 0 63 58 2 0 0 0 0 61 64 1 0 0 0 0 53 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 66 68 2 0 0 0 0 68 69 1 0 0 0 0 72 71 1 0 0 0 0 73 71 2 0 0 0 0 70 72 2 0 0 0 0 74 73 1 0 0 0 0 69 70 1 0 0 0 0 69 74 2 0 0 0 0 72 75 1 0 0 0 0 38 76 1 0 0 0 0 60 77 1 0 0 0 0 M CHG 1 31 1 M END > PHUB000484 > phytohub > OC[C@@H]1O[C@H](OC2=C3C=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=CC(O)=C5)[C@@H](O)[C@H](O)[C@H]4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C51H52O26/c52-18-34-39(61)42(64)45(67)49(74-34)72-32-16-25(54)15-31-26(32)17-33(47(71-31)23-7-9-28(56)30(58)14-23)73-51-48(44(66)41(63)36(76-51)20-70-38(60)11-6-22-4-8-27(55)29(57)13-22)77-50-46(68)43(65)40(62)35(75-50)19-69-37(59)10-5-21-2-1-3-24(53)12-21/h1-17,34-36,39-46,48-52,61-68H,18-20H2,(H5-,53,54,55,56,57,58,60)/p+1/b10-5+/t34-,35+,36+,39-,40+,41+,42+,43-,44-,45-,46+,48+,49-,50-,51+/m0/s1 > ZDPHYVRDGAQMTN-HZXYIBKOSA-O > C51H53O26 > 1081.958 > 1081.281958247 > 24 > 130 > 0.1938481012723463 > 104.26179636392999 > 0 > 15 > 1 > 0 > 2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > 2.39 > 2.1499999999999986 > -3.76 > 1 > 0 > 8 > 0 > 7.952079872408885 > 6.646226844531855 > -3.947772492708294 > 424.57000000000005 > 265.8933 > 18 > 0 > 1.96e-01 g/l > 2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > 0 $$$$