5281773 -OEChem-09272320512D 80 83 0 1 0 0 0 0 0999 V2000 9.4651 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 4.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 5.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -1.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4651 -2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 -1.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3312 -0.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 1.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 1.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 2.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 0.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 -0.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 1.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 0.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2753 0.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6738 1.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 2.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 4.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 21 2 1 1 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 17 4 1 6 0 0 0 4 29 1 0 0 0 0 20 5 1 1 0 0 0 5 28 1 0 0 0 0 18 6 1 1 0 0 0 6 60 1 0 0 0 0 19 7 1 6 0 0 0 7 61 1 0 0 0 0 22 8 1 6 0 0 0 8 62 1 0 0 0 0 23 9 1 6 0 0 0 9 63 1 0 0 0 0 25 10 1 1 0 0 0 10 64 1 0 0 0 0 11 29 2 0 0 0 0 12 36 1 0 0 0 0 12 76 1 0 0 0 0 13 39 1 0 0 0 0 13 77 1 0 0 0 0 14 42 1 0 0 0 0 14 79 1 0 0 0 0 15 44 1 0 0 0 0 15 80 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 1 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 6 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 32 69 1 0 0 0 0 33 36 1 0 0 0 0 33 70 1 0 0 0 0 34 37 2 0 0 0 0 34 71 1 0 0 0 0 35 38 1 0 0 0 0 35 72 1 0 0 0 0 36 39 2 0 0 0 0 37 39 1 0 0 0 0 37 73 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 40 74 1 0 0 0 0 41 43 2 0 0 0 0 41 75 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 78 1 0 0 0 0 M END > 5281773 > 1 > 936 > 15 > 9 > 11 > AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAAABQAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACAAAgIAAIiAAGiMgZNiKCMRKicAElwBEPuYfA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA== > [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate > (E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-3-oxanyl] ester > [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate > [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate > [(2R,3S,4R,5R,6R)-6-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4,5-bis(oxidanyl)oxan-3-yl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate > (E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] ester > InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1 > DTOUWTJYUCZJQD-UJERWXFOSA-N > -0.5 > 624.20542044 > C29H36O15 > 624.6 > CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O > C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O > 245 > 624.20542044 > 0 > 44 > 10 > 0 > 1 > 0 > 0 > 1 > 288 > 1 5 255 > 25 10 5 16 24 5 21 2 5 26 27 6 31 33 8 31 34 8 33 36 8 34 37 8 36 39 8 37 39 8 38 40 8 38 41 8 17 4 6 40 42 8 41 43 8 42 44 8 43 44 8 20 5 5 18 6 5 19 7 6 22 8 6 23 9 6 $$$$