Mol:FL7ARXNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 36 0 0 0 0 0 0 0 0999 V2000 -2.1385 -1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 -1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -2.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 -1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 0.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -0.1399 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.7194 0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 1.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 2.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 2.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 3.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 2.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1029 0.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8065 -2.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -3.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 -2.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 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 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 10 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 6 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 19 15 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 17 28 2 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 12 31 1 0 0 0 0 S SKP 8 ID FL7ARXNS0001 KNApSAcK_ID C00014864 NAME Rosacyanin B;11-(3,4-Dihydroxyphenyl)-4,5,8-trihydroxy-2-oxo-2H-1,6-dioxa-10-oxoniabenzo[cd]pyrene CAS_RN 350484-25-2 FORMULA C22H11O9 EXACTMASS 419.04030695000006 AVERAGEMASS 419.31734 SMILES c(c(c([o+1]6)c(O4)c(c23)c(c56)c(cc(c5)O)Oc(c(c(cc3C(=O)4)O)O)2)1)cc(c(O)c1)O M END