Mol:FL3FECGS0030
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -0.4188 -0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 -0.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 -0.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 -0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 0.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 -0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 -0.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 -0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 0.0808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 -1.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 0.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 0.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 1.4807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -1.4807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 0.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3821 0.1725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8665 -0.5082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1240 -0.2194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4075 -0.2117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9282 0.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6866 0.0367 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9586 -0.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 -0.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 -0.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 0.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4247 -1.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 -2.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 0.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7083 1.3580 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 16 18 1 0 0 0 0 3 19 1 0 0 0 0 1 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 24 20 1 0 0 0 0 23 29 1 0 0 0 0 15 30 1 0 0 0 0 30 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 26 34 1 0 0 0 0 34 35 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 34 35 M SBL 3 1 37 M SMT 3 CH2OH M SVB 3 37 -2.9822 0.8441 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 32 33 M SBL 2 1 35 M SMT 2 OCH3 M SVB 2 35 -1.1333 -0.5685 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 33 M SMT 1 OCH3 M SVB 1 33 3.2442 0.7153 S SKP 8 ID FL3FECGS0030 KNApSAcK_ID C00004413 NAME 6-Hydroxyluteolin 6,4'-dimethyl ether 7-glucoside CAS_RN 67557-77-1 FORMULA C23H24O12 EXACTMASS 492.126776232 AVERAGEMASS 492.42946 SMILES COc(c3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(c(c2c3)C(C=C(O2)c(c1)ccc(c1O)OC)=O)O M END