Mol:FL2FALGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -0.8093 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4159 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4159 0.1513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8596 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 -1.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2856 0.2127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9394 -0.2444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4408 -0.0505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9211 -0.0562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3093 0.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 0.1215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7308 0.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 -0.6746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1551 -0.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0882 0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0740 1.0163 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 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 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 7 17 2 0 0 0 0 14 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 19 1 0 0 0 0 16 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 CH2OH M SVB 1 34 -3.0882 0.8486 S SKP 8 ID FL2FALGS0001 KNApSAcK_ID C00008368 NAME Stepposide CAS_RN 20194-60-9 FORMULA C21H22O11 EXACTMASS 450.116211546 AVERAGEMASS 450.39278 SMILES c(c(C(C4)Oc(c3C(=O)4)cc(cc(O)3)O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2CO)1)cc(O)cc1O M END