Mol:FL5FACNSS007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 36 0 0 0 0 0 0 0 0999 V2000 -2.0006 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7807 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7807 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 -0.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 -0.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 -0.8534 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 -0.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 -1.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5567 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8775 0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1968 0.5079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1968 0.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1968 -0.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 0.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8775 0.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 0.3016 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -0.2422 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 8 19 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 1 24 1 0 0 0 0 15 25 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 24 27 1 0 0 0 0 32 33 2 0 0 0 0 32 34 2 0 0 0 0 31 32 1 0 0 0 0 30 32 1 0 0 0 0 30 14 1 0 0 0 0 S SKP 8 ID FL5FACNSS007 KNApSAcK_ID C00004962 NAME Quercetin 3,7,3'-tri-O-sulfate CAS_RN 97763-24-1 FORMULA C15H10O16S3 EXACTMASS 541.913096342 AVERAGEMASS 542.4283 SMILES Oc(c3)c(cc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(c2)OS(O)(=O)=O)1)OS(O)(=O)=O M END