Cyanidin-3-(feruoyl) (sinapoyl)-triglucosides-5-glucoside Mrv2104 06072104232D 93101 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 2 0 0 0 0 0 0 0 0 0 8.1507 -7.7917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1507 -9.4417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4362 -8.2042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4362 -9.0292 0.0000 C 0 0 2 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 1 0 0 0 0 0 0 0 0 0 10.2860 -6.5542 0.0000 C 0 0 1 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 2 0 0 0 0 0 0 0 0 0 8.8570 -5.7292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8570 -6.5542 0.0000 C 0 0 1 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 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 -4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 -3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 -5.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 -4.9333 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 -5.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 -4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 -3.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9668 -2.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6812 -4.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6814 -2.4585 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 -2.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 -6.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 -3.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9673 -5.3319 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 -9.0902 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 6.7218 -10.2667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4363 -10.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4363 -11.5042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7218 -11.9167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0073 -10.6792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0073 -11.5042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2928 -10.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2928 -11.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 -12.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1508 -11.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8653 -11.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5797 -11.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -11.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5797 -12.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0087 -11.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7231 -11.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4376 -11.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1521 -10.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1521 -11.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4376 -10.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7231 -10.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6815 -1.6335 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 12.4295 -4.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8584 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5728 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2873 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0018 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0018 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2873 -6.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5728 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2873 -4.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7163 -5.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0018 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4376 -9.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1521 -9.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8666 -10.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8666 -11.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5810 -11.5043 0.0000 C 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 1 0 0 0 4 8 1 6 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 1 0 0 0 10 16 1 6 0 0 0 12 17 1 1 0 0 0 14 18 1 6 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 1 0 0 0 15 50 1 0 0 0 0 3 18 1 1 0 0 0 5 51 1 6 0 0 0 6 52 1 1 0 0 0 7 53 1 0 0 0 0 54 52 1 1 0 0 0 56 55 1 0 0 0 0 54 55 1 0 0 0 0 57 56 1 0 0 0 0 58 54 1 0 0 0 0 59 57 1 0 0 0 0 59 58 1 0 0 0 0 58 60 1 6 0 0 0 59 61 1 1 0 0 0 57 62 1 6 0 0 0 56 63 1 1 0 0 0 63 64 1 0 0 0 0 64 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 38 75 1 0 0 0 0 50 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 2 0 0 0 0 77 79 2 0 0 0 0 79 80 1 0 0 0 0 83 82 1 0 0 0 0 81 82 2 0 0 0 0 84 83 2 0 0 0 0 80 81 1 0 0 0 0 85 84 1 0 0 0 0 85 80 2 0 0 0 0 81 86 1 0 0 0 0 82 87 1 0 0 0 0 86 88 1 0 0 0 0 73 89 1 0 0 0 0 89 90 1 0 0 0 0 71 91 1 0 0 0 0 72 92 1 0 0 0 0 92 93 1 0 0 0 0 M CHG 1 31 1 M END > PHUB000489 > phytohub > COC1=CC(\C=C\C(=O)OC[C@@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](CO)O[C@H](O[C@@H]4[C@@H](OC5=CC6=C(O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)C=C(O)C=C6[O+]=C5C5=CC=C(O)C(O)=C5)O[C@@H](COC(=O)\C=C\C5=CC=CC(O)=C5OC)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O > InChI=1S/C60H68O33/c1-80-33-13-23(14-34(81-2)42(33)69)7-11-40(67)83-21-38-44(71)48(75)51(78)58(90-38)92-55-46(73)37(20-62)89-59(52(55)79)93-56-49(76)45(72)39(22-84-41(68)12-9-24-5-4-6-29(65)53(24)82-3)91-60(56)87-35-18-27-31(85-54(35)25-8-10-28(64)30(66)15-25)16-26(63)17-32(27)86-57-50(77)47(74)43(70)36(19-61)88-57/h4-18,36-39,43-52,55-62,70-79H,19-22H2,1-3H3,(H4-,63,64,65,66,67,69)/p+1/b12-9+/t36-,37-,38-,39-,43-,44-,45-,46-,47+,48+,49+,50-,51-,52-,55+,56-,57-,58+,59+,60-/m0/s1 > XBPKDPGOFOEHAI-KJEJWVHFSA-O > C60H69O33 > 1318.178 > 1317.371561102 > 31 > 162 > 0.20229775653872561 > 126.93563838424078 > 0 > 17 > 1 > 0 > 3-{[(2R,3S,4R,5R,6S)-3-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > 2.02 > -0.44040000000000296 > -3.53 > 1 > 0 > 9 > 0 > 7.966351605283556 > 6.6469584058847495 > -3.947695409406125 > 511.1800000000002 > 315.71530000000007 > 24 > 0 > 3.99e-01 g/l > 3-{[(2R,3S,4R,5R,6S)-3-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > 0 $$$$