Mol:Amygdalin
From Metabolomics.JP
ACD/Labs11100713512D 32 34 0 0 1 0 0 0 0 0 1 V2000 19.9802 -14.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9802 -16.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8283 -14.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8283 -16.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6765 -14.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6765 -16.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8283 -12.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6763 -12.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5246 -12.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5246 -14.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2838 -16.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1319 -16.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4358 -16.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4358 -18.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7394 -16.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7394 -18.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5875 -16.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5875 -18.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7394 -20.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5877 -20.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6763 -10.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5247 -16.8093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8282 -18.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5875 -14.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8912 -16.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8912 -18.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3727 -12.1543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8282 -8.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8282 -10.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6763 -8.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5245 -8.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5245 -10.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 3 7 1 6 0 0 0 8 7 1 0 0 0 0 5 3 1 0 0 0 0 9 8 1 0 0 0 0 5 10 1 1 0 0 0 2 12 1 6 0 0 0 2 1 1 0 0 0 0 13 11 1 1 0 0 0 12 11 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 13 1 0 0 0 0 18 16 1 0 0 0 0 20 19 1 0 0 0 0 18 20 1 1 0 0 0 8 21 1 1 0 0 0 6 22 1 6 0 0 0 4 23 1 1 0 0 0 17 24 1 6 0 0 0 15 25 1 1 0 0 0 16 26 1 6 0 0 0 9 27 3 0 0 0 0 29 28 1 0 0 0 0 30 28 2 0 0 0 0 21 29 2 0 0 0 0 31 30 1 0 0 0 0 32 21 1 0 0 0 0 32 31 2 0 0 0 0 S SKP 5 ID Amygdalin FORMULA C20H27NO11 EXACTMASS 457.158410711 AVERAGEMASS 457.42852 SMILES N#CC(c(c3)cccc3)OC(O1)C(O)C(O)C(O)C(COC(O2)C(O)C(O)C(O)C(CO)2)1 M END