Mol:FLIFWYNS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 29 32 0 0 0 0 0 0 0 0999 V2000 -2.2825 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2825 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 -0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 0.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 -0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 -1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 -1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 -1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 -0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 -0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 -1.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1206 0.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 0.8527 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7262 -1.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6883 -1.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 -1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -1.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 -2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 1.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6398 1.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1398 2.0163 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 3 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 1 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 28 29 M SBL 3 1 31 M SMT 3 OCH3 M SVB 3 31 -2.6398 1.1503 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 23 24 M SBL 2 1 26 M SMT 2 OCH3 M SVB 2 26 0.6762 -1.6336 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 21 22 M SBL 1 1 24 M SMT 1 OCH3 M SVB 1 24 1.9253 -1.3249 S SKP 8 ID FLIFWYNS0003 KNApSAcK_ID C00009597 NAME Stemonacetal CAS_RN 54357-81-2 FORMULA C21H20O8 EXACTMASS 400.11581761599996 AVERAGEMASS 400.3787 SMILES c(c41)(C(C(c23)=C(O4)C(Oc2cc(OC)c(OC)c3)OCC)=O)c(cc(OC)c1)O M END