Marvin 06141313092D 31 34 0 0 1 0 999 V2000 9.5975 -9.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8777 -8.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8777 -10.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8777 -11.3465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1578 -9.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5975 -10.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1578 -10.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1578 -11.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5975 -11.7784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5975 -12.5846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8777 -12.9878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1578 -12.5846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3173 -8.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3173 -10.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8777 -8.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4668 -8.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0084 -9.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0084 -10.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3173 -11.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3173 -12.9878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8777 -13.8228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3173 -8.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4668 -10.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4668 -12.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4668 -8.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4668 -13.8228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4193 -10.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 -10.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7282 -10.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 -9.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6084 -10.9333 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 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 31 1 6 0 0 0 M END > CHEBI:73222 > aloin > A diastereoisomeric mixture of aloin A (barbaloin) and aloin B (isobarbaloin), which have similar properties. It is a bitter-tasting, yellow-brown colored compound found in the exudate of at least 68 Aloe species at levels of up to 6.6% of leaf dry weight (making between 3% and 35% of the total exudate), and in another 17 species at indeterminate levels. It is used as a stimulant-laxative, treating constipation by inducing bowel movements. > 3 > 10-beta-D-glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthrone; 10-beta-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)anthracen-9(10H)-one; 10-(1',5'-anhydroglucosyl)aloe-emodin-9-anthrone > (1S)-1,5-anhydro-1-[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)C1c2cccc(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-CGISPIQUSA-N > 1443124 > Aloin > 12622939; 17269040; 20933355; 22139409; 22495441; 23569857 $$$$