Mol:FLIAABNP0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 29 0 0 0 0 0 0 0 0999 V2000 -1.8875 0.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 -0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 0.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 -0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 -0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 0.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 0.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8938 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8938 -1.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 -1.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 -1.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 -0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 -1.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 -1.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4438 0.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 1.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4438 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7928 1.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 -1.7998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 -2.2998 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 3 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 19 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 25 26 M SBL 1 1 28 M SMT 1 OCH3 M SVB 1 28 2.3203 -1.506 S SKP 8 ID FLIAABNP0002 KNApSAcK_ID C00009496 NAME 4'-O-Methylderrone CAS_RN 104703-99-3 FORMULA C21H18O5 EXACTMASS 350.115423686 AVERAGEMASS 350.36462 SMILES c(c14)(OC=C(C4=O)c(c3)ccc(OC)c3)c(C=2)c(OC(C2)(C)C)cc1O M END