Mol:FLIA4ANS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 23 25 0 0 0 0 0 0 0 0999 V2000 -3.0527 -0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 -0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 0.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8065 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4391 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 1.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 2.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 2.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 3.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1171 3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7934 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0283 2.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 1.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 -1.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0979 -0.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3861 -1.0859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7751 4.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4331 5.5986 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 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 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 7 17 2 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 22 23 M SBL 2 1 24 M SMT 2 OCH3 M SVB 2 24 2.1039 -1.2036 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 22 M SMT 1 OCH3 M SVB 1 22 -2.8184 0.1019 S SKP 8 ID FLIA4ANS0001 KNApSAcK_ID C00009409 NAME Dipteryxin CAS_RN 53948-01-9 FORMULA C17H14O6 EXACTMASS 314.07903818 AVERAGEMASS 314.28945999999996 SMILES COc(c3)ccc(c3)C(=C2)C(=O)c(c1)c(O2)c(O)c(O)c(OC)1 M END
