Mol:FL5FGCNS0020
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 33 0 0 0 0 0 0 0 0999 V2000 -2.1040 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 0.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -1.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8112 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8112 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7149 0.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7149 -1.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -1.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5277 1.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9691 2.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 0.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8332 1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 0.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 -1.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 -1.8137 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 1 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 2 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 15 27 1 0 0 0 0 27 28 1 0 0 0 0 8 29 1 0 0 0 0 29 30 1 0 0 0 0 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 2 29 30 M SBL 5 1 32 M SMT 5 OCH3 M SVB 5 32 0.3315 -0.9987 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 27 28 M SBL 4 1 30 M SMT 4 OCH3 M SVB 4 30 2.378 1.1317 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 25 26 M SBL 3 1 28 M SMT 3 OCH3 M SVB 3 28 -1.2697 0.7229 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 1.5277 1.7079 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 -1.9841 -1.2954 S SKP 8 ID FL5FGCNS0020 KNApSAcK_ID C00005062 NAME Melicophyllin CAS_RN 119968-22-8 FORMULA C21H20O9 EXACTMASS 416.11073223799997 AVERAGEMASS 416.37809999999996 SMILES C(O1)Oc(c(OC)2)c1c(OC)c(O3)c2C(C(=C(c(c4)cc(c(c4)OC)OC)3)OC)=O M END