Marvin 06280615412D 31 34 0 0 1 0 999 V2000 -1.4520 0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 -0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 1.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 1.5435 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.6914 1.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 2.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 1.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 -0.9315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 1.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 2.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -0.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -0.9315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4059 -1.3440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0230 -1.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 -2.1690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0230 -2.1690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6914 -2.5815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1204 -2.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 -0.9315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -3.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -2.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -3.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 2 0 0 0 0 8 7 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 1 1 0 0 0 0 12 11 1 0 0 0 0 13 11 2 0 0 0 0 14 12 2 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 8 11 1 0 0 0 0 17 3 1 0 0 0 0 18 6 1 0 0 0 0 19 16 1 0 0 0 0 7 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 6 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 1 0 0 0 25 26 1 0 0 0 0 25 30 1 1 0 0 0 26 29 1 6 0 0 0 30 31 1 0 0 0 0 M CHG 1 10 1 M END > CHEBI:31967 > pelargonidin 3-O-beta-D-glucoside > An anthocyanin cation consisting of pelargonidin having a β-D-glucosyl residue attached at the 3-hydroxy position. > 3 > Pelargonidin-3-glucoside; Pelargonidin-3-glucopyranoside; Pelargonidin 3-O-glucoside; Pelargonidin 3-O-beta-D-glucoside; Pelargonidin 3-glucoside; callistephin; 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride; 3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride > 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4'-hydroxyflavylium > C21H21O10 > 433.38544 > 433.11292 > 1 > OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O > InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1 > ABVCUBUIXWJYSE-GQUPQBGVSA-O > 3919123 > 18466-51-8 > 3901091 > 18466-51-8 > C12137 > C00006630 > LMPK12010016 > PELARGONIDIN-3-GLUCOSIDE-CMPD > Callistephin > 15656691 $$$$