Mrv1533007301517422D 70 75 0 0 1 0 999 V2000 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 9 1 1 0 0 0 0 9 3 2 0 0 0 0 10 4 2 0 0 0 0 10 5 1 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 12 11 2 0 0 0 0 13 4 1 0 0 0 0 14 5 2 0 0 0 0 15 6 1 6 0 0 0 16 7 1 1 0 0 0 17 8 1 6 0 0 0 18 13 2 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 20 16 1 0 0 0 0 21 17 1 0 0 0 0 22 18 1 0 0 0 0 23 19 1 0 0 0 0 24 20 1 0 0 0 0 25 21 1 0 0 0 0 26 23 1 0 0 0 0 27 24 1 0 0 0 0 28 9 1 0 0 0 0 29 22 1 0 0 0 0 29 28 2 0 0 0 0 30 25 1 0 0 0 0 31 26 1 0 0 0 0 32 27 1 0 0 0 0 33 30 1 0 0 0 0 34 6 1 0 0 0 0 35 7 1 0 0 0 0 36 8 1 0 0 0 0 37 11 1 0 0 0 0 38 12 1 0 0 0 0 39 13 1 0 0 0 0 19 40 1 6 0 0 0 20 41 1 6 0 0 0 21 42 1 1 0 0 0 43 22 2 0 0 0 0 23 44 1 6 0 0 0 24 45 1 6 0 0 0 25 46 1 6 0 0 0 26 47 1 6 0 0 0 27 48 1 6 0 0 0 49 10 1 0 0 0 0 31 49 1 1 0 0 0 50 14 1 0 0 0 0 50 28 1 0 0 0 0 51 15 1 0 0 0 0 51 31 1 0 0 0 0 52 16 1 0 0 0 0 52 32 1 0 0 0 0 53 17 1 0 0 0 0 53 33 1 0 0 0 0 54 29 1 0 0 0 0 33 54 1 1 0 0 0 30 55 1 6 0 0 0 32 55 1 1 0 0 0 15 56 1 1 0 0 0 16 57 1 6 0 0 0 17 58 1 1 0 0 0 19 59 1 1 0 0 0 20 60 1 1 0 0 0 21 61 1 6 0 0 0 23 62 1 6 0 0 0 24 63 1 6 0 0 0 25 64 1 6 0 0 0 26 65 1 1 0 0 0 27 66 1 1 0 0 0 30 67 1 1 0 0 0 31 68 1 6 0 0 0 32 69 1 6 0 0 0 33 70 1 6 0 0 0 M END > CHEM023926 > chemdb > [H][C@@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@]4([H])O[C@@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O > InChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)49-10-4-13(39)18-14(5-10)50-28(9-1-2-11(37)12(38)3-9)29(22(18)43)54-33-30(25(46)21(42)17(8-36)53-33)55-32-27(48)24(45)20(41)16(7-35)52-32/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2/t15-,16+,17-,19+,20+,21-,23-,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1 > MSUZWPXKWROYDK-UVDSTHNXSA-N > C33H40O22 > 788.661 > 788.201122928 > 22 > 95 > 73.21204901533028 > 0 > 14 > 0 > 0 > 3-{[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one > -1.17 > -4.183739035 > -1.74 > 1 > 6 > 0 > 8.570244719533473 > 7.083796064723553 > -3.678622844118351 > 364.90000000000015 > 173.83320000000012 > 10 > 0 > 1.44e+01 g/l > 3-{[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one > 0 > Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside > 382143-42-2 $$$$