Marvin 06141314092D 32 35 0 0 1 0 999 V2000 18.3774 -3.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6575 -3.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6575 -4.8463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6575 -5.6526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9376 -3.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3774 -4.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9376 -4.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9376 -6.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3774 -6.0845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3774 -6.8908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6575 -7.2939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9376 -6.8908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0973 -3.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0973 -4.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6575 -2.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2465 -3.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7883 -3.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7883 -4.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0973 -5.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0973 -7.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6575 -8.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0973 -2.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2465 -4.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2465 -7.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2465 -2.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2465 -8.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1993 -4.4144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5267 -4.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5082 -4.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5267 -3.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9376 -5.2494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3883 -5.2394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 6 1 2 0 0 0 0 13 1 1 0 0 0 0 5 2 1 0 0 0 0 15 2 2 0 0 0 0 6 3 1 0 0 0 0 4 3 1 0 0 0 0 7 3 1 0 0 0 0 3 31 1 6 0 0 0 4 8 1 0 0 0 0 9 4 1 0 0 0 0 16 5 1 0 0 0 0 7 5 2 0 0 0 0 14 6 1 0 0 0 0 23 7 1 0 0 0 0 12 8 1 0 0 0 0 10 9 1 0 0 0 0 9 19 1 6 0 0 0 11 10 1 0 0 0 0 10 20 1 1 0 0 0 11 21 1 6 0 0 0 12 11 1 0 0 0 0 12 24 1 1 0 0 0 17 13 2 0 0 0 0 22 13 1 0 0 0 0 18 14 2 0 0 0 0 25 16 1 0 0 0 0 30 16 2 0 0 0 0 18 17 1 0 0 0 0 29 18 1 0 0 0 0 28 23 2 0 0 0 0 26 24 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 4 32 1 6 0 0 0 M END > CHEBI:2991 > aloin A > A C-glycosyl compound that is β-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9S diastereoisomer). > 3 > Barbaloin; Aloin A > (1S)-1,5-anhydro-1-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol > C21H22O9 > 418.39400 > 418.12638 > 0 > [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12 > InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1 > AFHJQYHRLPMKHU-OSYMLPPYSA-N > 1415-73-2 > 6077558 > C10305 > C00002797 > 17269040; 23569857; 3246014 $$$$