Mol:FL3FADNSS001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 28 0 0 0 0 0 0 0 0999 V2000 -0.9088 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 -0.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 -0.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -0.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 -0.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 -0.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 0.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6161 -1.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3464 0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 -0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 0.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3464 0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 0.6408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 0.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 0.1163 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 0.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 0.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 -0.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 2.3729 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 15 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 19 21 1 0 0 0 0 21 24 2 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 25 26 M SBL 1 1 27 M SMT 1 OCH3 M SVB 1 27 2.0359 1.4514 S SKP 8 ID FL3FADNSS001 KNApSAcK_ID C00004356 NAME Luteolin 3'-methyl ether 7-sulfate CAS_RN 60048-90-0 FORMULA C16H12O9S EXACTMASS 380.020202672 AVERAGEMASS 380.32708 SMILES COc(c(O)3)cc(cc3)C(=C2)Oc(c1)c(C(=O)2)c(O)cc1OS(O)(=O)=O M END