Mol:FLIFWXNF0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 32 0 0 0 0 0 0 0 0999 V2000 -1.7464 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 0.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 -0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6338 0.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6338 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 1.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 -0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4788 0.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4788 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 1.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 -0.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 -0.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6297 -1.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 -0.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 -0.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6297 0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 -0.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 0.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 1.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 1.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7725 -1.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 -1.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 -1.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 1.8157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 2.7153 0.0000 C 0 0 0 0 0 0 0 0 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 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 11 2 0 0 0 0 7 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 9 1 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 2 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 14 1 0 0 0 0 6 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 31 M SMT 1 OCH3 M SVB 1 31 -0.912 1.8157 S SKP 8 ID FLIFWXNF0002 KNApSAcK_ID C00009599 NAME Dehydropachyrrhizone;6a,13a-Didehydropachyrrhizone CAS_RN 28607-94-5 FORMULA C20H12O7 EXACTMASS 364.058302738 AVERAGEMASS 364.30508 SMILES O(C)c(c26)c(o1)c(cc2C(C(c34)=C(O6)COc3cc(O5)c(OC5)c4)=O)cc1 M END