Mrv0541 02241221292D 78 85 0 0 0 0 999 V2000 2.5000 -0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 -2.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -2.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 -0.9264 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.9289 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6434 -2.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6434 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3578 -0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7868 -0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3578 -0.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 0.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7868 -0.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 0.3111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 1.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3578 -2.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -0.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -3.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 -3.8139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3565 -4.6389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0710 -5.0514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7855 -4.6389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7855 -3.8139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5000 -5.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -5.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 -5.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 -3.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 -3.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3578 -3.4014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6434 -3.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6434 -4.6389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3578 -5.0514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0723 -4.6389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0723 -3.8139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3578 -5.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 -5.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 -5.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7868 -5.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6434 -8.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6434 -9.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 -10.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -9.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -8.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 -8.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 -10.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -10.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 -7.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -7.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -6.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -5.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7868 -3.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2157 -2.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 -3.8139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5012 -4.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2157 -5.0514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9302 -4.6389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9302 -3.8139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2157 -3.4014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6447 -5.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2157 -5.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 -6.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6447 -3.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3591 -7.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0736 -7.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0736 -8.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3591 -8.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6447 -8.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6447 -7.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7881 -8.7639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3591 -9.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9302 -7.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2157 -7.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 -7.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7868 -7.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 7 6 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 13 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 9 19 1 0 0 0 0 4 20 1 0 0 0 0 2 21 1 0 0 0 0 27 20 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 26 28 1 6 0 0 0 25 29 1 1 0 0 0 24 30 1 6 0 0 0 23 31 1 1 0 0 0 31 32 1 0 0 0 0 33 19 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 36 39 1 6 0 0 0 35 40 1 1 0 0 0 40 41 1 0 0 0 0 37 42 1 1 0 0 0 53 41 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 43 48 1 0 0 0 0 45 49 1 0 0 0 0 46 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 38 55 1 6 0 0 0 57 55 1 1 0 0 0 62 56 1 6 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 57 62 1 0 0 0 0 60 63 1 6 0 0 0 59 64 1 1 0 0 0 64 65 1 0 0 0 0 61 66 1 1 0 0 0 77 65 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 67 72 1 0 0 0 0 69 73 1 0 0 0 0 70 74 1 0 0 0 0 72 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 M CHG 1 7 1 M END > FDB001580 > foodb > OC[C@H]1O[C@@H](OC2=C3C=C(O[C@H]4O[C@H](COC(=O)\C=C\C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(O)=C(O)C=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/C51H52O27/c52-17-34-39(62)42(65)45(68)49(75-34)73-32-15-23(53)14-31-24(32)16-33(47(72-31)22-5-8-27(56)30(59)13-22)74-51-48(44(67)41(64)36(77-51)19-71-38(61)10-4-21-2-7-26(55)29(58)12-21)78-50-46(69)43(66)40(63)35(76-50)18-70-37(60)9-3-20-1-6-25(54)28(57)11-20/h1-16,34-36,39-46,48-52,62-69H,17-19H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51+/m1/s1 > QROHSXUMSFREKB-GTGMSLJISA-O > C51H53O27 > 1097.9503 > 1097.27742149 > 24 > 103.8647559533774 > 0 > 16 > 1 > 0 > 2-(3,4-dihydroxyphenyl)-3-{[(2R,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > 2.43 > 1.8655999999999975 > -3.65 > 1 > 8 > 0 > 7.944133066291441 > 6.64580866348077 > -3.9540783867535003 > 444.8000000000001 > 267.87420000000003 > 18 > 0 > 2.52e-01 g/l > 2-(3,4-dihydroxyphenyl)-3-{[(2R,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > 0 > FDB001580 > Cyanidin 3-(6'',6'''-dicaffeylsophoroside) 5-glucoside $$$$