Mol:FL5FGCNS0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -2.8930 -1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 -1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0862 -0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3059 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 0.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6922 1.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8891 2.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 2.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7577 1.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 1.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1126 -1.8103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -0.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7075 3.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3743 2.0433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3346 2.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 -1.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9394 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9185 -0.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8803 -0.2667 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 8 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 26 27 M SBL 3 1 28 M SMT 3 OCH3 M SVB 3 28 -1.0494 0.7574 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 24 25 M SBL 2 1 26 M SMT 2 OCH3 M SVB 2 26 -2.5983 -0.6877 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 22 23 M SBL 1 1 24 M SMT 1 OCH3 M SVB 1 24 1.7479 1.7424 S SKP 8 ID FL5FGCNS0007 KNApSAcK_ID C00004792 NAME Limocitrol CAS_RN 549-10-0 FORMULA C18H16O9 EXACTMASS 376.07943210999997 AVERAGEMASS 376.31424 SMILES O(C(c(c3)cc(OC)c(O)c3)=2)c(c1OC)c(C(C2O)=O)c(c(c1O)OC)O M END
