Mrv0541 02241212252D 69 74 0 0 0 0 999 V2000 -4.6848 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3993 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3993 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6848 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9704 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9704 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 1.4438 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -3.2559 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 3.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3165 2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3165 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6848 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1138 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3165 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 -2.2687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8269 -2.6813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1125 -2.2688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1125 -1.4438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8270 -1.0313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8270 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8269 -3.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3809 -4.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9684 -4.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1434 -4.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7309 -4.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1434 -5.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9684 -5.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2059 -4.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9059 -4.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 -4.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6684 -4.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 -3.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 -4.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1137 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8282 -1.4438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8282 -2.2688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1137 -2.6813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3993 -2.2688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3993 -1.4438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6848 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5427 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1137 -3.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1150 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6861 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4006 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9716 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2571 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9716 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0177 -4.1103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6052 -3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7802 -3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0177 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3677 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5427 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7802 -1.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 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 7 6 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 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 12 16 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 9 30 1 0 0 0 0 4 20 1 0 0 0 0 2 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 1 0 0 0 27 26 1 0 0 0 0 26 33 1 6 0 0 0 27 28 1 0 0 0 0 27 34 1 1 0 0 0 28 29 1 0 0 0 0 28 31 1 6 0 0 0 29 30 1 1 0 0 0 32 45 1 0 0 0 0 35 36 2 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 41 1 0 0 0 0 38 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 52 20 1 1 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 48 49 1 0 0 0 0 50 49 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 6 0 0 0 48 54 1 1 0 0 0 49 68 1 6 0 0 0 50 55 1 1 0 0 0 54 61 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 M CHG 1 7 1 M END > CHEM023853 > chemdb > COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C44H44O25/c1-60-25-9-19(10-26(61-2)35(25)54)41-27(66-43-39(58)37(56)36(55)28(67-43)16-62-32(51)8-5-18-3-6-20(45)7-4-18)13-22-23(64-41)11-21(46)12-24(22)65-44-40(59)38(57)42(69-34(53)15-31(49)50)29(68-44)17-63-33(52)14-30(47)48/h3-13,28-29,36-40,42-44,55-59H,14-17H2,1-2H3,(H4-,45,46,47,48,49,50,51,54)/p+1/t28-,29-,36-,37+,38-,39-,40-,42-,43-,44-/m1/s1 > WLRHEJRFVKWTOH-OUOHEMENSA-O > C44H45O25 > 973.8131 > 973.22499199 > 21 > 91.69501360982011 > 0 > 10 > 1 > 0 > 5-{[(2S,3R,4R,5S,6R)-5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > 2.57 > 1.493399999999997 > -3.87 > 1 > 6 > -2 > 3.5444662069355157 > 2.9411800971885826 > -3.6937625495737416 > 383.86 > 231.8872000000001 > 21 > 0 > 1.38e-01 g/l > 5-{[(2S,3R,4R,5S,6R)-5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > 0 > Malvidin 3-(6''-p-coumarylglucoside) 5-dimalonylglucoside > 144940-57-8 $$$$