Ketcher 01201714342D 1 1.00000 0.00000 0 46 51 0 1 0 999 V2000 18.0449 -7.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1981 -6.3226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5050 -10.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8117 -7.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8117 -9.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1981 -7.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3516 -7.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5050 -7.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3516 -8.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5050 -9.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6584 -7.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6584 -8.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7823 -5.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2780 -7.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0011 -3.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4313 -3.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5098 -4.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5847 -7.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2780 -9.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5847 -10.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8916 -9.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2780 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2780 -6.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2780 -5.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2923 -5.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2077 -6.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2923 -6.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8182 -4.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7052 -5.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2077 -5.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2780 -4.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5098 -7.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4313 -7.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4313 -8.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5847 -9.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7381 -7.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7381 -8.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4313 -2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8916 -7.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5847 -2.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5847 -1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7381 -2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7381 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8916 -2.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8916 -1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6426 -4.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 2 6 2 0 0 0 3 10 1 0 0 0 4 11 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 2 0 0 0 13 26 1 0 0 0 13 30 1 0 0 0 23 14 1 6 0 0 33 14 1 1 0 0 28 15 1 6 0 0 16 31 1 0 0 0 16 38 1 0 0 0 17 30 2 0 0 0 18 33 1 0 0 0 18 36 1 0 0 0 34 19 1 6 0 0 35 20 1 1 0 0 37 21 1 6 0 0 22 38 2 0 0 0 1 39 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 24 31 1 6 0 0 25 27 1 0 0 0 25 28 1 0 0 0 25 46 1 6 0 0 26 29 1 0 0 0 26 32 1 1 0 0 28 29 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 37 1 0 0 0 36 37 1 0 0 0 36 39 1 1 0 0 38 40 1 0 0 0 40 41 2 0 0 0 40 42 1 0 0 0 41 43 1 0 0 0 42 44 2 0 0 0 43 45 2 0 0 0 44 45 1 0 0 0 M END > CHEBI:132816 > 6'-O-galloylalbiflorin > A monoterpene glycoside that is albiflorin carrying a galloyl substituent at position 6. Isolated from the roots of Paeonia lactiflora. > 3 > 6'-galloylalbiflorin > C30H32O15 > 632.567 > 632.17412 > 0 > O(C(=O)C1=CC(O)=C(O)C(O)=C1)C[C@H]2O[C@@H](O[C@@]34[C@]5([C@@](C3)([C@H](O)C[C@@]4(OC5=O)C)[H])COC(=O)C6=CC=CC=C6)[C@H](O)[C@@H](O)[C@@H]2O > InChI=1S/C30H32O15/c1-28-10-18(33)15-9-30(28,29(15,27(40)45-28)12-42-24(38)13-5-3-2-4-6-13)44-26-23(37)22(36)21(35)19(43-26)11-41-25(39)14-7-16(31)20(34)17(32)8-14/h2-8,15,18-19,21-23,26,31-37H,9-12H2,1H3/t15-,18+,19+,21+,22-,23+,26-,28-,29-,30-/m0/s1 > NKYKOCKNAQIWRZ-QKYHNZPSSA-N > 20005611 > 19721258; 26838074 $$$$