Cyanidin-3-(feruoyl)-triglucosides-5-glucoside Mrv2104 06072104232D 78 85 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 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 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 38 65 1 0 0 0 0 50 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 2 0 0 0 0 67 69 2 0 0 0 0 69 70 1 0 0 0 0 73 72 1 0 0 0 0 71 72 2 0 0 0 0 74 73 2 0 0 0 0 70 71 1 0 0 0 0 75 74 1 0 0 0 0 75 70 2 0 0 0 0 71 76 1 0 0 0 0 72 77 1 0 0 0 0 76 78 1 0 0 0 0 M CHG 1 31 1 M END > PHUB000492 > phytohub > COC1=C(O)C=CC=C1\C=C\C(=O)OC[C@@H]1O[C@H](OC2=CC3=C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1O > InChI=1S/C49H58O29/c1-68-42-17(3-2-4-22(42)55)6-8-31(57)69-16-30-34(60)38(64)45(78-48-41(67)44(35(61)29(15-52)75-48)77-47-40(66)37(63)33(59)28(14-51)74-47)49(76-30)72-26-12-20-24(70-43(26)18-5-7-21(54)23(56)9-18)10-19(53)11-25(20)71-46-39(65)36(62)32(58)27(13-50)73-46/h2-12,27-30,32-41,44-52,58-67H,13-16H2,1H3,(H3-,53,54,55,56)/p+1/b8-6+/t27-,28-,29-,30-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,44+,45-,46-,47+,48+,49-/m0/s1 > JWFUYHYTGJFUCW-PHGZVPTQSA-O > C49H59O29 > 1111.981 > 1111.3136523 > 28 > 137 > 0.19342213917499318 > 107.55378793340691 > 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-(hydroxymethyl)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 > 0.64 > -3.348700000000002 > -2.64 > 1 > 0 > 8 > 0 > 7.98648541936657 > 6.647950109474194 > -3.6858604189378013 > 466.42000000000013 > 261.2403000000001 > 18 > 0 > 2.61e+00 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-(hydroxymethyl)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 $$$$