Mol:FL7AAAGL0023
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 45 49 0 0 0 0 0 0 0 0999 V2000 -1.6021 0.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 0.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 -0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 0.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 0.9561 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.1792 0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 1.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 0.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 1.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.9707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -0.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 -0.4281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8958 -0.9491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4743 -0.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0563 -0.9491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3572 -0.4281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7786 -0.5933 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6379 -0.5778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8202 -0.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 -0.6787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -1.1418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9984 -1.6318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4639 -1.4239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8529 -1.5719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3229 -1.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7905 -1.2903 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9270 -1.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 -2.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 -1.9380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6483 -0.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9685 -0.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4891 0.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9172 0.0592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3798 0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -1.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -2.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 1 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 8 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 22 20 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 1 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 30 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 35 39 1 0 0 0 0 33 19 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 24 44 1 0 0 0 0 44 45 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 44 45 M SBL 1 1 48 M SMT 1 CH2OH M SVB 1 48 3.4199 -0.9622 S SKP 8 ID FL7AAAGL0023 KNApSAcK_ID C00006762 NAME Pelargonidin 3-glucoside-5-(6''-acetylglucoside) CAS_RN 170660-30-7 FORMULA C29H33O16 EXACTMASS 637.176860008 AVERAGEMASS 637.56272 SMILES O[C@H]([C@H](O)5)C(O[C@H]([C@@H](O)5)Oc(c12)cc(cc([o+1]c(c(c4)ccc(O)c4)c(O[C@@H](C3O)O[C@@H]([C@@H](C3O)O)CO)c2)1)O)COC(C)=O M END