Ketcher 01201712262D 1 1.00000 0.00000 0 39 44 0 1 0 999 V2000 9.0184 -5.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0184 -6.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2068 -4.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1993 -6.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8351 -6.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3876 -5.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3851 -6.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1993 -7.5558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5710 -4.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 -6.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7643 -5.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4331 -5.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6367 -5.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4458 -6.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2733 -5.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7888 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4458 -4.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6367 -6.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8226 -4.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2599 -6.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4563 -4.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2339 -6.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9721 -3.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2599 -5.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4458 -3.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2751 -6.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4558 -7.6408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1801 -5.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9721 -2.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1568 -2.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7928 -2.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3471 -2.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1455 -1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5293 -2.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3242 -0.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5168 -1.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 -4.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 -3.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1341 -5.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 1 6 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 1 1 0 0 6 7 1 0 0 0 6 9 1 1 0 0 7 10 1 6 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 16 1 1 0 0 13 17 1 0 0 0 13 18 1 0 0 0 13 19 1 1 0 0 14 18 1 0 0 0 14 20 1 0 0 0 14 27 1 1 0 0 15 21 1 0 0 0 15 22 1 0 0 0 16 23 1 0 0 0 17 21 1 0 0 0 17 24 1 0 0 0 17 25 1 6 0 0 20 22 1 0 0 0 20 24 1 0 0 0 20 26 1 6 0 0 15 28 1 1 0 0 1 19 1 1 0 0 29 30 1 0 0 0 29 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 32 34 1 0 0 0 33 35 2 0 0 0 34 36 2 0 0 0 35 36 1 0 0 0 29 23 1 0 0 0 38 37 2 0 0 0 39 37 1 0 0 0 11 37 1 0 0 0 M END > CHEBI:132815 > 6'-O-acetylpaeoniflorin > A semisynthetic monoterpene glycoside obtained by acetylation of the 6'-position of the natural product paeoniflorin. > 3 > 6'-acetylpaeoniflorin > [(1aR,2S,3aR,5R,5aR,5bS)-1a-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-methyltetrahydro-1H-2,5-methano-3,4-dioxacyclobuta[cd]pentalen-5b(3aH)-yl]methyl benzoate > C25H30O12 > 522.499 > 522.17373 > 0 > [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O)O[C@@]23[C@]4([C@@](C2)([C@@]5(O[C@]4(O[C@]3(C5)C)[H])O)[H])COC(C6=CC=CC=C6)=O > InChI=1S/C25H30O12/c1-12(26)32-9-14-16(27)17(28)18(29)20(34-14)35-25-8-15-23(25,11-33-19(30)13-6-4-3-5-7-13)21-36-22(25,2)10-24(15,31)37-21/h3-7,14-18,20-21,27-29,31H,8-11H2,1-2H3/t14-,15-,16-,17+,18-,20+,21-,22+,23+,24-,25+/m1/s1 > RKEWKGLURKYHJJ-YBBFZNMFSA-N > 26798038 $$$$