30231 -OEChem-05191305262D 79 82 0 1 0 0 0 0 0999 V2000 4.2690 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.0950 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 2.5369 -2.0950 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 6.0010 3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0950 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 14.6613 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 1.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 2.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 2.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 2.4050 0.0000 C 0 0 2 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 4.2690 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5950 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 7.7331 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.4050 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 7.4040 2.0950 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 4.4810 -3.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -2.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 0.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7850 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 6.5380 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 2.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 -2.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 -2.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2813 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0413 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 1 0 0 0 19 1 1 1 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 17 4 1 6 0 0 0 4 59 1 0 0 0 0 21 5 1 6 0 0 0 5 28 1 0 0 0 0 18 6 1 1 0 0 0 6 60 1 0 0 0 0 20 7 1 6 0 0 0 7 61 1 0 0 0 0 23 8 1 6 0 0 0 8 62 1 0 0 0 0 24 9 1 1 0 0 0 9 63 1 0 0 0 0 10 26 1 0 0 0 0 10 64 1 0 0 0 0 11 31 1 0 0 0 0 11 69 1 0 0 0 0 12 32 1 0 0 0 0 12 70 1 0 0 0 0 13 34 2 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 40 1 0 0 0 0 15 76 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 6 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 6 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 30 66 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 73 1 0 0 0 0 39 41 2 0 0 0 0 39 74 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 75 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 M END > 30231 > 1 > 882 > 15 > 9 > 10 > AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAAABQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWOl4BUPuQfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA== > 1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one > 1-[4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-1-propanone > 1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one > 1-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,6-bis(oxidanyl)phenyl]-3-(4-methoxy-3-oxidanyl-phenyl)propan-1-one > 1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one > InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 > ITVGXXMINPYUHD-CUVHLRMHSA-N > -0.3 > 612.20542 > C28H36O15 > 612.57644 > CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O > C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O > 245 > 612.20542 > 0 > 43 > 10 > 0 > 0 > 0 > 0 > 1 > 178 > 1 5 255 > 16 1 5 19 1 5 22 26 6 25 27 6 28 29 8 28 30 8 29 32 8 30 31 8 31 33 8 32 33 8 37 38 8 37 39 8 38 40 8 39 41 8 17 4 6 40 42 8 41 42 8 21 5 6 18 6 5 20 7 6 23 8 6 24 9 5 $$$$