Mol:FL5FADNSS003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 33 0 0 0 0 0 0 0 0999 V2000 -1.3200 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 0.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 1.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 -1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 0.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 0.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4956 0.1051 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4956 0.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4956 -0.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -1.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 -2.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 -1.6743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 -1.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 -2.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 2.5883 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 15 18 1 0 0 0 0 19 3 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 20 22 1 0 0 0 0 1 21 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 25 27 1 0 0 0 0 8 25 1 0 0 0 0 16 30 1 0 0 0 0 30 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 32 M SMT 1 OCH3 M SVB 1 32 2.3213 1.6952 S SKP 8 ID FL5FADNSS003 KNApSAcK_ID C00004970 NAME Isorhamnetin 3,7-di-O-sulfate CAS_RN 79174-97-3 FORMULA C16H12O13S2 EXACTMASS 475.97193185000003 AVERAGEMASS 476.39068000000003 SMILES COc(c(O)3)cc(cc3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(c2)OS(O)(=O)=O)1 M END