Mol:FL3FEAGS0026
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -0.3964 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0546 -0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0546 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 -0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 0.9865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 -0.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 0.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 0.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 0.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 -0.4553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 -0.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 -0.8008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0632 -1.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3823 -1.1602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7254 -1.1531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2028 -0.6756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 -0.9900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0783 -0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 -1.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8003 -1.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 -1.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3869 0.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 1.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 2.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 1.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 1.4026 0.0000 C 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 18 3 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 25 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 30 26 1 0 0 0 0 23 19 1 0 0 0 0 2 19 1 0 0 0 0 1 31 1 0 0 0 0 31 32 1 0 0 0 0 15 33 1 0 0 0 0 33 34 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 26 30 M SBL 3 1 27 M SMT 3 CH2OH M SVB 3 27 -3.0443 -0.4604 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 33 34 M SBL 2 1 36 M SMT 2 OCH3 M SVB 2 36 3.4761 1.8151 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 OCH3 M SVB 1 34 -0.7771 1.3619 S SKP 8 ID FL3FEAGS0026 KNApSAcK_ID C00004242 NAME Scutellarein 7,4'-dimethyl ether 6-glucoside CAS_RN 57498-69-8 FORMULA C23H24O11 EXACTMASS 476.13186161 AVERAGEMASS 476.43006 SMILES c(c1C(=C4)Oc(c(C(=O)4)2)cc(c(O[C@H](O3)[C@@H](O)[C@H]([C@H](C(CO)3)O)O)c2O)OC)cc(OC)cc1 M END