Mol:FL5FAAGL0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -1.9630 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 1.3576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -0.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 2.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 -0.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 1.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 2.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 -1.3980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9496 -1.7607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7502 -1.0632 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9496 -0.3615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3214 0.0013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5206 -0.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 0.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 -1.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 -2.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -0.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 -1.9192 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 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 15 20 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 26 21 1 1 0 0 0 25 27 1 0 0 0 0 23 28 1 0 0 0 0 22 29 1 0 0 0 0 8 27 1 0 0 0 0 24 30 1 0 0 0 0 21 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 1.1991 -1.74 S SKP 8 ID FL5FAAGL0002 KNApSAcK_ID C00005139 NAME Kaempferol 3-alpha-D-glucoside CAS_RN 31159-41-8 FORMULA C21H20O11 EXACTMASS 448.100561482 AVERAGEMASS 448.3769 SMILES O(C(C(=O)3)=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)[C@@H](C(O)1)O[C@H](CO)[C@H](O)C1O M END