Mol:FL5FACNSS010
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 38 40 0 0 0 0 0 0 0 0999 V2000 -1.9078 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 -1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 -0.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 -2.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 -0.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7847 -0.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -0.3992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 0.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 0.5083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 0.9978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -0.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 1.8206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 1.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8482 1.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 1.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 -1.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 -1.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 -1.6160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 -1.1266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 -2.1598 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 23 2 0 0 0 0 22 24 2 0 0 0 0 21 22 1 0 0 0 0 19 22 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 2 0 0 0 0 33 29 1 0 0 0 0 16 33 1 0 0 0 0 36 37 2 0 0 0 0 36 38 2 0 0 0 0 35 36 1 0 0 0 0 34 36 1 0 0 0 0 8 34 1 0 0 0 0 S SKP 8 ID FL5FACNSS010 KNApSAcK_ID C00004965 NAME Quercetin 3,7,3',4'-tetra-O-sulfate CAS_RN 37791-22-3 FORMULA C15H10O19S4 EXACTMASS 621.869910898 AVERAGEMASS 622.4925000000001 SMILES Oc(c3)c(c(cc3OS(O)(=O)=O)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(OS(O)(=O)=O)c(c1)OS(O)(=O)=O M END