Mol:FL5FACNSS009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 37 39 0 0 0 0 0 0 0 0999 V2000 -1.9078 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 -1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 -2.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -2.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9384 -1.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 -0.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7847 -0.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 0.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -0.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 0.6575 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 1.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 0.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 1.9698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 2.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 1.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8482 1.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 1.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9384 -2.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 -2.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 -2.5106 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 3 18 1 0 0 0 0 8 19 1 0 0 0 0 1 20 1 0 0 0 0 15 21 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 22 23 1 0 0 0 0 20 23 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 2 0 0 0 0 34 30 1 0 0 0 0 16 34 1 0 0 0 0 19 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 S SKP 8 ID FL5FACNSS009 KNApSAcK_ID C00004964 NAME Quercetin 3-acetate 7,3',4'-tri-O-sulfate CAS_RN 60534-79-4 FORMULA C17H12O17S3 EXACTMASS 583.923661028 AVERAGEMASS 584.46498 SMILES CC(=O)OC(C(=O)2)=C(Oc(c3)c(c(O)cc3OS(O)(=O)=O)2)c(c1)cc(OS(O)(=O)=O)c(c1)OS(O)(=O)=O M END