Mrv1572004221603542D 72 76 0 0 1 0 999 V2000 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -13.6125 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 0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 4 2 0 0 0 0 9 8 1 0 0 0 0 14 1 1 6 0 0 0 15 2 1 0 0 0 0 15 4 1 0 0 0 0 15 10 2 0 0 0 0 16 3 1 0 0 0 0 16 8 1 0 0 0 0 16 11 2 0 0 0 0 17 5 1 0 0 0 0 18 6 1 0 0 0 0 19 10 1 0 0 0 0 19 17 2 0 0 0 0 20 11 1 0 0 0 0 20 18 2 0 0 0 0 21 12 1 6 0 0 0 22 13 1 1 0 0 0 23 7 1 0 0 0 0 24 14 1 0 0 0 0 25 21 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 27 1 0 0 0 0 29 26 1 0 0 0 0 31 22 1 0 0 0 0 32 30 1 0 0 0 0 32 31 1 0 0 0 0 33 28 1 0 0 0 0 34 30 1 0 0 0 0 35 29 1 0 0 0 0 36 12 1 0 0 0 0 37 17 1 0 0 0 0 38 18 1 0 0 0 0 39 19 1 0 0 0 0 40 20 1 0 0 0 0 41 23 2 0 0 0 0 24 42 1 1 0 0 0 25 43 1 1 0 0 0 26 44 1 1 0 0 0 27 45 1 1 0 0 0 28 46 1 1 0 0 0 29 47 1 6 0 0 0 30 48 1 6 0 0 0 49 9 1 0 0 0 0 34 49 1 1 0 0 0 50 13 1 0 0 0 0 33 50 1 6 0 0 0 51 14 1 0 0 0 0 51 35 1 0 0 0 0 52 21 1 0 0 0 0 52 33 1 0 0 0 0 53 22 1 0 0 0 0 53 34 1 0 0 0 0 54 23 1 0 0 0 0 31 54 1 6 0 0 0 32 55 1 6 0 0 0 35 55 1 1 0 0 0 56 4 1 0 0 0 0 57 7 1 0 0 0 0 14 58 1 1 0 0 0 21 59 1 1 0 0 0 22 60 1 6 0 0 0 24 61 1 6 0 0 0 25 62 1 6 0 0 0 26 63 1 1 0 0 0 27 64 1 1 0 0 0 28 65 1 6 0 0 0 29 66 1 1 0 0 0 30 67 1 1 0 0 0 31 68 1 1 0 0 0 32 69 1 6 0 0 0 33 70 1 1 0 0 0 34 71 1 6 0 0 0 35 72 1 6 0 0 0 M END > CHEM017390 > chemdb > [H]C(=C([H])C1=CC(O)=C(O)C=C1)C(=O)O[C@]1([H])[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)O[C@@]([H])(OCCC2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O > InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1 > FSBUXLDOLNLABB-ISAKITKMSA-N > C35H46O20 > 786.733 > 786.258243881 > 19 > 101 > 77.01556141040332 > 0 > 12 > 0 > 0 > (2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate > 0.14 > -0.9514102853333318 > -2.34 > 1 > 5 > 0 > 9.64262766921064 > 9.010034739239016 > -3.678613072139288 > 324.44000000000005 > 180.81640000000013 > 14 > 0 > 3.60e+00 g/l > echinacoside > 0 > Echinacoside > 82854-37-3 $$$$